UNITED STATES DEPARTMENT OF COMMERCE Peter G. Peterson, Secretary
NATIONAL BUREAU OF STANDARDS  • Lawrence M. Kushner, Acting Director
Tables of Molecular Vibrational Frequencies Consolidated Volume I
Takehiko Shimanouchi
Department of Chemistry Faculty of Science University of Tokyo Tokyo, Japan
111 $Tt
NSRDS
CC DAT
7**1
NSRDS-NBS 39
Nat. Stand. Ref. Data Ser., Nat. Bur. Stand. (U.S.), 39, 164 pages (June 1972)
NSRDAP
©   1972 by the Secretary of Commerce on Behalf of the United States Government
■Supersedes and extends the data e.ontained in Tahles of IVToleenlar Vibrational
Frequencies, NSRDS-NBS-6, Part 1; NSRDS-NBS-11, Part 2; and NSRDS-NBS-17, Part 3.
Issued June 1972
For sale by the Superintendent of Documents, U.S. Government Printing Office Washington, D.C. 20402 (Order by SD Catalog No. C13.48:39). Price $3 Stock Number 0303-0845
Tables of Molecular Vibrational Frequencies
Consolidated. Volume I T. Shimanouchi
The compilations of fundamental vibrational frequencies of molecules previously published as NSRDS-NBS-6, NSRDS-NBS-11, and NSRDS-NBS-17 have been revised and extended to 52 additional molecules. This consolidated volume includes data on a total of 223 molecules. Selected values of the fundamental vibrational frequencies are given for each molecule, together with observed infrared and Raman spectral data and citations to the original literature. The selection of vibrational fundamentals has been based on careful studies of the spectral data and comprehensive normal-coordinate analyses. An estimate of the accuracy of the selected values is included. The tables provide a convenient source of information for those who require vibrational energy levels and related properties in molecular spectroscopy, thermodynamics, analytical chemistry, and other fields of physics and chemistry.
KLey words: Fundamental frequencies; infrared spectra; polyatomic molecules; Raman spectra;
vibrational frequencies.
1. Introduction
Establishing the assignment of molecular vibrational frequencies has fundamental importance in elucidating various problems in physics and chemistry. The information concerning the force field and motion of atoms in a molecule can be most directly derived from its vibrational frequencies. If all the vibrational frequencies of a molecule are known, as well as the molecular structure, thermodynamic quantities can be easily computed on the ideal gas model. Thus, the need for a tabulation of evaluated reference data on molecular vibrational frequencies has often been felt by maiiy investiga-
tors. In 1964 a project for producing such tables was initiated at the University of Tokyo in cooperation with the National Standard Reference Data System of the National Bureau of Standards. The evaluated data resulting from this project have been published as Tables of Molecular Vibrational Frequencies, Part 1 (NSRDS-NBS-6), Part 2 (NSRDS-NBS-11) and Part 3 (NSRDS-NBS-17). The present volume consists of the contents of these three publications, after extensive revision in the light of new experimental data, plus tables for 52 additional molecules.
2.   Molecules Selected and Their Ordering
The present volume contains tables of fundamental vibrational frequencies for 223 molecules. The molecules were selected from basic organic and inorganic molecules for which the vibrational assignments have been established with little ambiguity. The effort of extending the tables to many other important molecules is continuing in this laboratory. Diatomic molecules and electronically excited species are not included in this volume, since refs. [1] and [2]1 contain good compilations of data for them. Rotational isomers are treated as independent molecular species, and a separate table is made for each of the isomers. When the gas and liquid state spectra are significantly different from each other, they are tabulated separately.
The molecules are ordered according to the follow-
1 Figures in brackets indicate the literature references on page 3.
ing rules:
(a) Number of carbon atoms.
(b) Total number of atoms.
(c) Molecular shape: linear, planar, and non-planar.
(d) Molecular symmetry, in descending order of the number of symmetry elements. Iso-topically substituted molecules directly follow the normal species regardless of their symmetry.
(e) Atomic number of main atoms.
(f) Atomic number of the other atoms.
Molecules are first divided into groups by the items (a) and (b) and the ordering of molecules in each group is given by the items (c), (d), (e), and (f). A complete list in the order presented is given at the beginning of the tables. Indices by compound name and empirical formula follow the tables.
1
3.   Description of Tables
3.1. Symmetry
The symmetry (point group) of each molecule is given by the Schocnflies notation. Detailed discussions of symmetry properties will be found in refs. [3] and [4].
3.2.   Symmetry Number
The symmetry number, <r, is used in the calculation of thermodynamic quantities. It is the number of indistinguishable positions into which the molecule can be transformed by simple rigid rotations. A general discussion and pertinent formulas may be found in ref. [4], page 500.
3.3.   Symmetry Species
In the table the normal modes are divided into the symmetry species of the point group to which the molecule belongs. The ordering of species in each point group is given in table I, which is a summary of tables 12-30 of ref. [4]. When a molecule has two or three planes of symmetry, the relationship between the vibrational modes and symmetry species cannot he defined uniquely. In auch cases wc generally follow the notation adopted in ref. [4].
3.4. Numbering of Frequencies
The numbering is indicated by vt given in the second column of each table. The normal modes are first grouped into symmetry species, and then those in each species are ordered from higher to lower values of the frequency. However, we always denote the bending vibration of a linear triatomic molecule as v-i, following the widely accepted tradition. For the C2X6 type of molecule we adopt the numbering given in ref. [4], although it is based on T)sh symmetry. For some deuterated compounds the frequencies are arranged so that the same vi numbering is given to the corresponding vibrational modes of deuterated and normal compounds.
3.5. Approximate Type of Mode
The approximate type of mode given in the third column of each table is the local symmetry coordinate which makes the maximum contribution to the normal mode. Local symmetry coordinates are defined for several chemical groups in table II. It should be emphasized that two or more local symmetry coordinates are often coupled strongly in a normal coordinate, and the approximate type of mode given in the table has only limited significance in such a case.
The following abbreviations are used for the type
of mode:
stretch.	stretching
deform.	deformation
rock.	rocking
twist.	twisting
wag.	wagging
scis.	scissors
bend.	bending
sym. or s-	symmetrical
anti. or a-	antisymmetrical
deg. or d-	degenerate
ip-	in-plane
op-	out-of-plane
The plane to which the in-plane and out-of-plane expressions refer is the molecular plane of a planar molecule or the symmetry plane of a general molecule belonging to point group Cs. Local symmetry coordinates of the CX3 groups attached to a relatively large molecule are designated as s-stretch s-deform., d-stretch., and d-deform. In such a molecule with low symmetry none of the normal vibrations are genuinely "symmetrical" or "degenerate" with respect to the three-fold symmetry axis of the CX3 group. However, the notation is retained because it is convenient for indicating the correspondence between similar modes in large and small molecules.
3.6.   Selected Value of Frequency
The fundamental frequency ct- is defined as the difference between the term values G(»» = 1, all other Vj = 0) and G(w* = 0, and other v, = 0) expressed in cm-1. Fundamental frequencies rather than harmonic frequencies (w;) are listed in the table. Although harmonic frequencies are of greater physical significance, they are accurately known only f^>r a small number of polyatomic molecules. The selected values are rounded to the nearest 1 cm-1.
The letter code, A, B, C, D, or E following the selected value of frequency indicates the evaluator's judgment of the accuracy of the value. The basis for estimating accuracy of an observed frequency is given in table III, together with the range of uncertainty in cm-1 for each grade.
Frequencies derived from infrared and Raman measurements in the gaseous state are chosen unless otherwise mentioned. When a detailed analysis of the rotational fine structure of an infrared hand is available, the band center vt> is chosen as the fundamental frequency and given the uncertainty code A (see below). For a well-analyzed perpendicular band of a symmetric top molecule, the frequency listed contains the nonvibrational part A' p, where A' is the rotational constant of the vibrational level and f is the Coriolis coupling constant. This is in accord with the definition of va given in ref. [4], page 404 and equation (IV, 60).
When the spectra in the gaseous state are not
2
available, the frequencies observed in the liquid or solid state are listed. When no spectral data have been obtained, the results of normal vibration calculations or of some other methods of estimating frequencies are listed with the grade D or E.
Torsional frequency may be calculated using the barrier height and reduced moment derived from microwave spectroscopy. The value obtained in this way is given as MW (frequency in em-1) in the "Comments" column or as a footnote for comparison with the value observed or calculated by the normal coordinate treatment. Microwave data are taken from ref. [6] unless otherwise noted.
For many molecules the assignments given in the literature have been checked by normal vibration calculations carried out in this laboratory as part of the project. Revisions in some assignments have been made as a result of these calculations. The details of the normal coordinate treatment and evaluation of force constants may be found in ref. [5].
Thermodynamic quantities may be computed in most cases by employing the harmonic oscillator partition function and by assuming that the harmonic frequencies are not much different from the
fundamental frequencies given here. Such an approximation is not adequate, however, for molecules with highly anharmonic motions such as internal rotation, inversion, and ring-puckering. The vibrational partition function should be formed for these molecules by summing the terms due to the individual energy levels.
3.7.   Infrared and Raman Spectra
The observed infrared and Raman frequencies are given in the fifth and sixth columns of each table. Rough estimates of relative intensities, band shapes, and polarization characteristics are also given. An additional significant figure is included here when warranted. The abbreviations used here are as
follows:	
vs	very strong
s	strong
M	medium
w	weak
vw	very weak
ia	inactive
b	broad
vb	very broad
sh	shoulder
P	polarized
dp	depolarized
estimates of intensity are taken from the original references without any attempt at critical evaluation.
3.8. Comments
In the last column of each table brief comments are added to give special information which is not indicated in the preceding columns. The abbreviations used in this column are as follows:
FR Fermi resonance with an overtone or a combination tone indicated in the parentheses.
OC Frequency estimated from an overtone or a combination tone indicated in the parentheses.
CF        Calculated frequency.
SF Calculation shows that frequency approximately equals that of the vibration indicated in the parentheses.
OV Overlapped by the band indicated in the parentheses.
MW Torsional frequency calculated from microwave spectroscopic data.
RP Frequency determined by the Ritz principle.
3.9.   Footnotes and References
The footnote is used to supply other necessary information which cannot be placed simply in the column of Comments. The references accompanying the table are not comprehensive. Only the papers relevant to the present tabulation are cited. The abbreviations IR, R, MW, and Th stand for infrared, Raman, microwave, and theoretical, respectively.
I acknowledge the assistance of the members of my laboratory at the University of Tokyo in carrying out this project. I also express my sincere thanks to many members of the National Bureau of Standards, particularly to C. W. Decken, D. R. Lide, Jr., E. L. Brady, and S.A. Rossmassler who offered helpful suggestions in the planning of the tables.
References
Second
For some molecules the relative intensities of Raman lines are indicated by the numbers from one to ten in accordance with the tradition widelv used. These
[1] Herzberg, G., Spectra of Diatomic Molecules, Edition (Van Nostrand, New York, 1950). Herzberg, G., Electronic Spectra of Polyatomic Molecules
(Van Nostrand, New York, 1966). Wilson, E. Bright, Jr., Decius, J. C, Cross, Paul C, Molecular Vibrations (McGraw-Hill, New York, 1955). Herzberg, G., Infrared and Raman Spectra of Polyatomic
Molecules (Van Nostrand, New York, 1945). Shiraanouchi, T., Molecular Force Field, in Physical Chemistry, edited by Eyring, Henderson, and Jost. Vol. 4, chap. 6, New York, 1970 (Academic Press). [6] Starck, B., Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology, New Series, Group II. Vol. 4 (Springer-Verlag. Berlin. 1967).
[2] [3] [4] [5]
4.   Tables of Vibrational Frequencies
Co-triatomic molecules Pa«e
Page 3 Nitrous oxide,      15N20........................ 10
Nitrous oxide,     14N20........................                                   9 4 Water,      H20............................... 10
Nitrous oxide,     "N15NO.....................                                   9 5 Water-di,     HDO............................ 10
3
Page
6 Water-d2,      D20.............................. 11
7 Oxygen difluoride,      F20..................... 11
8 Oxygen dichloride,      35CI2160.................. 12
9 Hydrogen sulfide,      H2S...................... 12
10 Deuterium sulfide,      D2S..................... 13
11 Sulfur dioxide,      32S1602....................... 13
12 Hydrogen selenide,      H2Se.................... 14
13 Hydrogen deuterium selenide,      HDSe......... 14
Co-four-atomic molecules
14 Ammonia,      NH3............................ 15
15 Ammonia-d3,      NDS......................... 15
16 Nitrogen trifluoride,      NF3.................... 16
17 Phosphine,      PH3............................ 16
18 Phosphme d„,       PD3........................ .17
19 Phosphorus trifluoride,      PF3.................. 17
20 Phosphorus trichloride,      PC13................ 18
21 Arsine,      AsH3.............................. 18
22 Ara'mc-dä,        AsDa............................ 19
23 Stibine,      SbH3.............................. W
24 Stibine-ds,      SbD,........................... 20
Co-five-atomic molecules
Co-eight-atomic molecules
Page
55 Diborane,      »BA........................... 36
56 Diborane,      "BsHe........................... 37
57 Diborane-d6,       10B2D6........................ 38
Ci-triatomic molecules
58 Carbon dioxide,
59 Carbon dioxide,
60 Carbon disulfide,
61 Carbonyl sulfide,
62 Hydrogen cyanide,
63 Deuterium cyanide,
64 Cyanogen chloride,
65 Cyanogen chloride,
66 Cyanogen bromide,
67 Cyanogen bromide,
2C1602..................... 39
*C«0»..................... 39
«C«Si..................... 40
12C16032S................... 40
HCN................... 41
DCN................... 41
35C1CN.................. 42
"C1CN.................. 42
"BrCN................. 43
31BrCN................ 43
Ci-four-atomic molecules
68 Formaldehyde,      H2CO....................... 44
69 Formaldehyde-di,      HDCO................... 44
70 Formaldehyde-d2,      D2CO.................... 45
Ci-five-atomic molecules
25 Silane,      SiH4............................... 20
26 Silane-d2,      SiH2D2........................... 21
27 Silane-ds,      SiHD,........................... 21
28 Silane-d4,      SiD4............................. 22
29 Silicon tetrafluoride,      SiF4................... 22
30 Silicon tetrachloride,      SiCU.................. 23
31 Silicon tetrabromide,       SiBr4.................. 23
32 Silicon tetraiodide,      Sil4.............'........ 24
33 Germane,      GeH4............................ 24
34 Germane-di,      GeH3D........................ 25
35 Germane-d2,      GeH2D2....................... 25
36 Germane-d3,      GeHD3....................... 26
37 Germane-d4,       GeD4......................... 26
38 Germanium tetrachloride,      GeCl4............. 27
39 Germanium tetrabromide,      GeBr4............. 27
40 Tin tetrachloride,      SnCl4.................... 28
41 Tin tetrabromide,      SnBr4.................... 28
42 Silyl fluoride,      SiH3F........................ 29
43 Silyl chloride,      SiHsCl....................... 29
44 Silyl bromide,      SiH3Br...................... 30
45 Bromotrichlorosilane.      SiBrCL................ 30
46 Trichloroiodosilane,      S1CI3I.................. 31
47 Tribromochlorosilane,      SiBr3Cl............... 31
48 Chlorotriiodosilane,      SÍCII3.................. 32
4.9    Dihrrtmndicblorosilane,        SiBraCU.............. 32
Co-seven-atomic molecules
50 Sulfur hexafluoride,      SF6..................... 33
51 Selenium hexafluoride,      SeFß................. 33
52 Molybdenum hexafluoride,      MoF6............ 34
53 Tungsten hexafluoride,      WF6................. 34
54 Uranium hexafluoride,      UF6.................. 35
71 Methane,      CH4............................. 45
72 Methane-di,      CH3D......................... 46
73 Methane-d2,      CH2D2........................ 46
74 Methane-ds,      CHD3......................... 47
75 Methane-d4,      CD4.......................... 47
76 Carbon tetrafluoride,      CF4................... 48
77 Carbon tetrachloride,      CC14.................. 48
78 Carbon tetrabromide,       CBr4.................. 49
79 Carbon tetraiodide,      CI4..................... 49
80 Methyl fluoride,      CH3F...................... 50
81 Methyl fluoride-ds,      CD3F................... 50
82 Methyl chloride,       CH3C1..................... 51
83 Methyl chloride-ds,      CD3CI.................. 51
84 Methyl bromide,      CH3Br.................... 52
85 Methyl bromide-da,      CDsBr.................. 52
86 Methyl iodide,      CH31....................... 53
07 Methyl iodidc-ds,       CD31..................... 53
88 Trifluoromethane,      CHF3.................... 54
89 Trichloromethane,      CHCI3................... 54
90 Trichloromethane-di,      CDCI3................. 55
91 Tribromoinethaue,   CHBr3..................... 55
92 Tribromomethane-d!,      CDBr3................ 56
93 Bromotrichloromethane,       CBrCl3............. 56
94 Tribromochloromethane,      CBr3Cl............. 57
95 Dichloromethane,       CH2C12................... 57
96 Dichloromethane-du      CHDC12................ 58
97 Dichloromethane-d2,      CD2C12................. 58
98 Dibromomethane,      CH2Br2................... 59
99 Dibromomethane-di,      CHDBra............... 59
100 Dibromomethane-dä,      CD2Br2................ 60
101 Dibromodichloromethane,      CBr2Cl2........... 60
102 Bromochloromethane,      CH2BrCl.............. 61
103 Bromochloromethane-di,      CHDBrCl.......... 61
104 Bromochloromethane-d2,      CD2BrCl........... 62
4
Page
105 Formic acid,      HCOOH...................... 62
106 Formic acid-dz,      DCOOD.................... 63
Ci-six-atomic molecules
107 Methanol,      CH3OH (Gas).................... 63
108 Methanol,       CH3OH (Liquid)................. 64
109 Methanol-di,      CH3OD (Gas)................. 64
110 Methanol-dj,      CH3OD (liquid)............... 65
111 Methaiiul-d3,       CD3OII (gas).................. 65
112 Methanol-dj,      CD3OH (liquid)............... 66
113 Methanols,      CD3OD (gas).................. 66
Ct-seven-atomic molecules
114 Methylamine,      CH3NH2..................... 67
115 Methylaminen,       CH5ND2................... 68
116 Methylamine-ds,      CD3NH2................... 69
117 Methylamine-d5,      CD3ND2................... 70
C2-four-atomic molecules
118 Acetylene,      CHCH.......................... 71
119 Acetylene-di,      CHCD....................... 71
120 Acctylcne-ds,        CD CD....................... 72
121 Fluoroacetylene,      CHCF...................... 72
122 Chloroacetylene,      CHCC1.................... 73
123 Bromoacetylene,      CHCBr.................... 73
C2-six-atomic molecules
124 Ethylene,      CH2CH2......................... 74
125 Ethylene-d4,      CjD4.......................... 75
126 Tetrafluoroethylene,      CFsCF2................ 75
127 Tetrachloroethylene,      CC12CC12............... 76
128 Tetrabromoethylene,      CBr2CBr2.............. 76
129 cis-l,2-Difluoroethylene,      CHFCHF.......... 77
130 cis-l,2-Diiluoroethylene-di,      CHFCDF........ 77
131 cis-l,2-Diiluoroetbylene-d2,      CDFCDF........ 78
132 trans-l,2-Dichloroethylene,      CHC1CHC1...... 78
133 trans-l,2-Dichloroethylene-di,      CHC1CDC1____ 79
134 trans-l,2-Dichloroethylene-d2,      CDCICDC1. . . . 79
135 cis-l,2-Dichloroethylene,      CHC1CHC1......... 80
136 cis-l^-Dichloroethylene-di,      CHC1CDC1...... 80
137 cis-l,2-Dichloroethylene-d2,      CDC1CDC1...... 81
138 trans-1,2-Dichloro-l, 2-difluoroethylene,
CFC1CFC1................................. 81
139 1,1-Dichloroethylene,      CH2CC12.............. 82
140 1,1-DichloroethyIene-di,      CHDCC12........... 82
141 l,l-Diehloroethylene-d2,      CD2CC12............ 83
142 1, l-Dichloro-2,2-difluoroethylene,      CF2CC12.... 83
143 Methyl cyanide,     -CH3CN.................... 84
144 Methyl cyanide-d3,      CD3CN................. 84
145 Methylisocyanide,      CH3NC.................. 85
146 Methylisocyanide-d3,      CD3NC............... 85
C2-seven-atomic molecules
147 1,2,5-Oxadiazole,      C2H2N20................. 86
148 Silylacetylene,      SiH3CCH.................... 86
Page
149 Ethylene oxide,      C2H40..................... 87
150 Ethylene oxide-d.,      C2D40................... 88
151 Acetaldehyde,      CH3CHO.................... 89
152 Acetaldehyde-du      CH3CDO.................. 90
153 Acetaldehyde-d4,      CD3CDO.................. 91
Cj-eight-atomic molecules
154 Ethane,      CH3CH3.......................... 92
155 Etb.ane-1,1, l-d3,      CH3CD3.................. 93
156 Ethane-de,      CD3CD3........................ 94
157 Hexafluoroethane,      CFaCF3.................. 95
158 Hexachloroethane,      CC13CC13................ 95
159 Hexabromoethane,      CBraCBr3................ 96
160 1,2-Dichloroethane,      CH2C1CH2C1 (trans
form)...................................... 97
161 1,2-Dichloroethane,       CH2C1CH2CI (gauche
form)...................................... 90
162 1,2-Dibromoethane,       CH2BrCH2Br (trans
form)...................................... 99
163 1,2-Dibromoethane,      CH2BrCH2Br (gauche
form)...................................... 100
164 l-Bromo-2-chloroethane,      CH2ClCH2Br (trans
form)....................................... 101
165 l-Bromo-2-chloroethane,      CH2ClCH2Br (gauche
form)...................................... 102
166 Fluoroethane,      CH3CH2F.................... 103
167 Chloroethane,      CH3CH2C1................... 104
168 Bromoethane,       CH3CH2Br................... 105
169 Ethylene imine,      CsJIsN..................... 106
170 Methyl formate,      HCOOCH3................. 107
171 Methyl formate-d,,      DCOOCH3.............. 108
172 Methyl formate-d3,      HCOOCD3.............. 109
173 Methyl formate-d4,      DCOOCDs.............. HO
174 Acetic acid,      CH3COOH..................... Ill
175 Acetic acid-di,      CH3COOD................... 112
Cž-nine-atomic molecules
176 Dimethylether,       CH3OCH3................... 113
177 Dimethylether-d3,      CH3OCD3................ 114
Cä-seven-atomic molecules
178 Allene      CH2CCH2........................... 115
179 Methylacetylene,      CH3CCH................. 116
180 Methylacetylene-dj,       CH3CCD............... 116
181 Methyl-d3-acetylene,      CD3CCH.............. 117
182 Methylacetylene-di,      CD3CCD............... 117
183 Malononitrile,      NCCH2CN................... 118
184 Malonomtrile-d2,      NCCD2CN..............-.118
Cs-eiglit-atoiiiic molecules
185 Propenal,      CH2CHCHO..................... 119
Cä-nine-atomic molecules
186 Cyclopropane,      C3H6........................ 120
187 Cyclopropane-ds,      C3Ds..................... 121
188 Ethylcyanide,      CH3CH2CN.................. 122
5
Page
Cä-ten-atomic molecules
189 Acetone,     CH3COCH3....................... 123
190 Acetone-a.a.a-ds,       CH3COCD3.............. 124
191 Acetone-ds,       CD3COCD3.................... 125
C3-ll-atomic molecules
192 Propane,      CH8CH2CH3...................... 126
193 Propane-2,2-d2,      CH3CD2CH3................ 127
194 Propane-l,l,l-d3,      CH3CH2CD3.............. 128
195 Propane-l,l,l,3,3,3-d6,      CD3CH2CD3........ 129
196 Propane-dB,      GD3CD2CD3................... 130
197 Methyl acetate,      CH3COOCH3............... 131
198 Methyl acetate-d3,      CD3COOCH3............. 132
199 MethyWL-acetate,      CH3COOCDs............. 133
200 Methyl acetate-ds,      CD3COOCD3............. 134
C4-six-atomic molecules
201 Butadiyne,      HCCCCH...................... 135
Ci-nine-atomic molecules
202 Furan,      C4H4O............................. 13Ö
203 Thiophene,      C4H4S.......................... 137
204 Thiophene-d4,      C4D4S....................... 138
Ci-ten-atomic molecules
205 1,3-Butadiene,      CHSCHCHCH2.............. 139
206 1,3-Butadiene-l^ (trans),      CBUCHCHCHD ... 140
207 l,3-Butadiene-l,l,2-d3,      CH2CHCDCD2...... 141
208 l,3-Butadiene-l,l,4,4-d4,      CD2CHCHCD2. . . . 142
Page
209 l,3-ButadIene-d6,     CD2CDCDCD2............ 143
210 2-Butyne,      CH3CCCH3...................... 144
C4-12-atomic molecules
211 Cyclobutane,      C4H8......................... 145
212 Cyclobutane-ds,      C4Da...................... 146
213 2-Methylpropene,      (CH3)2CCH2.............. 147
214 2-Methyl-d3-propene-3,3,3-d3,      (CD3)aCCH2. . . 148
C4-13-atomic molecules
215 2-Butanone      CH3COCH2CH3 (trans form)..... 149
Ci-14-atomic molecules
216 n-Bntane,         rHaCHaCHaCH, (trans form) 150
217 n-Butane,      CH3CH2CH2CH3 (gauche form)____ 151
C6-12-atomic molecules
218 Benzene,      C6H6............................. 152
219 Benzene-de,       CBDB.......................... 153
C6-18-atomic molecules
220 Cyclohexane,      CsHl2........................ 154
221 Cyclohexane-di2,      C$Du...................... 155
Polymer
222 Poly (methylene),       (CH2)„................... 156
223 Poly (methylenes),      (CD2)a................. 157
6
Table I.   Ordering of symmetry species (In the present volume small letters are used to designate the species of fundamental frequencies)
Point group
Symmetry species
C2 Ca Ci C2v
Czh
D2
Dil, C3v
D3 C C
A, B A', A" As, Au
At, As, Bi, Bs
A, Bi, B2, Bs
Aj, A„, Bie, Bi„, Big, B2ll, B3a, B3„ Ai, A2, E Ai, Aj, E Ai, A2, E,, E2
S+, Z", 7T, A, $, ...
C4v, D<> Did Ai, A2, Bi, B2, E C6v,D6 AuAfcBLBfcEa,
Dsn <A-i»>      ^2<" E«
D<d Ai, A2, Bi, B2, Ej, E2, E3
Point group	Symmetry species
	A,'. A/', Aj', A2", E', E"
D5h	A,', Aj", A,', Aj", Ei', Ei", E2', E2"
Dlh	Aip, Ai„, A2o, A2u, Bis, Bln, B2s, B2„, E9, Eu
D6h	Aig, Ai«, A20, A2u, Biff, Biu, B2l7, B2u, Eiff,
	Eiu, E2p, E2u
	Ss+, 2„+, 2j~, S»", ir„, ir„, A„, Au, #„, 3?u, ...
C,	A, E
C6	A, B, Ei, E2
S6	A7i, Eg, Eu
C311	A', A", E', E"
C411	Ae, Au, Ba, By, Eff, Etí
Csh	Ag, Au, Bs, B«, Ela, Eiu, E2ů, E2lí
Td, 0	A1; A», E, F2
Oh	Au,, Ai», A2lI, A2u, Ej, Eu, Fig, Fi», F2í, F2„
T	A, E, F
Table II.   Definition of local symmetry coordinates
(a) Local symmetry coordinates for the CH3 group (see fig. la)	(c)	Local symmetry coordinates for the CH group (see
CHS symmetrical stretching: (Ari + Ar2 + Ar3)/V3		fig. lc)
CJH3 degenerate stretching: (2Ari — Ar2 — Ar3)/V6		CH stretching: ArcH
(Ar2 - Ar3)/V2		CH bending: (2A0Hx - A/3HY - A(3HZ)/V6
CH3 symmetrical deformation:		(A/3hy - Afez)/V2
(A<*23 + Aa31 + Aa,2 - Aft - Aft - Aft)/V6	(d) Local symmetry coordinates for the planar CH2 group	
CH3 degenerate deformation: (2A<*23 — Aa3! — Aau) / V6		(see fig. Id)
(Aa3i - Aau)/y/2		CH2 symmetrical stretching: (Ari + Ar2)/V2
CH3 rocking: (2Aft - Aft - A/33)/V6		CH2 antisymmetrical stretching: (Ari — Ar2)/\/2
(Aft - Aft)/V2.		CH2 scissors: (2Aa — Aft - AftO/VS
(b) Local symmetry coordinates for the CH2 group (see		CH2 rocking: (Aft - Aft)/V2
fig. lb)		CH2 wagging: AS-sin a.
CHi symmetrical stretching: (Ari + Ar2)/V2	(e)	Local symmetry coordinates for the planar CH group
antisymmetrical stretching: (Ari — Ar2)/v'2		(see fig. le)
CH2 scissors: (4A<* - Aftx - Aftx - Afty - AftY)/V20		CH stretching: ArcH
CH2 wagging: (Aftx + Aftx - AftY - AftY)/2		in-plane CH bending: (A/3hx — A(3hY)/V2
CHi twisting: (Aftx - Aftx - AftY + AftY)/2		out-of-plane CH bending: A8k •sinyXY'
CH2 rocking: (Aftx - Aftx + AftY - AftY)/2.		
7
H
H H ?
X
FlG-URE 1. Parameters of methyl, methylene, and methin groups.
Table III.   Uncertainty code for the selected values of frequencies
Notation	Uncertainty		Basis*	
A B	cm" 0 ~ 1 ~	-i 1 3	(i) (i)	Gas, grating spectrometer, rotational fine structure accurately analyzed. Gas, grating spectrometer, a etiarp Q Branch. Gas, grating spectrometer, rotational fine structure partly analyzed. Gas, prism spectrometer, fairly bigh resolution (e.g., 700 ^ 1000 cm-1 for NaCl prism).
C	3 ~	6	(i) (H)	Gas, prism spectrometer, low resolution (e.g., 1000 ~ 2000 cm-1 for NaCl prism). Solid, liquid or solution, accurate measurement.
D	6 ~	15	(i) (ii)	Gas, prism spectrometer, very low resolution (e.g., >2000 cm-1 for NaCl prism). Solid, liquid or solution, inaccurate measurement.
E	15 ~	30	(i) Value estimated from Fermi resonance doublet. (ii) Value estimated from overtone or combination tone. (iii) Calculated frequency.	
* The uncertainty assigned bere to each method of measurement is a typical value; greater accuracy is often achieved with some of the methods.
8
Molecule:     Nitrous oxide      14N20 No. 1
Symmetry   CMV Symmetry number <S = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Gas)	
<r+	VI	NN sue tela.............	2224 A	2223.7 VW	2224 W	
TC	Vi	Bend..................	589 A	588.7 S	589 W	
<r+	vs	NO stretch.............	1285 A	1284.9 VS	1287 VS	
References
[1] R. Landolt-Börnstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik," 6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer-Verlag, Berlin, Göttingen, Heidelberg, 1951).
[2] IR.     J. PhVa, J. Mol. Spectrosc. 12, 360 (1964).
[3] IR.     R. P. Grosso and T. K. McCubbin, Jr., J. Mol. Spectrosc. 13, 240 (1964).
Molecule:      Nitrous oxide      14N15NO No. 2
Symmetry   CMT Symmetry number 0 = 1
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cm~l	cmr1	
				(Gas)		
<T+	n	NN stretch.............	2202 A	2201.6		
7T		Bend..................	585 A	585.3		
<7+	v%	NO stretch.............	1270 A	1269.9		
References
1] IR.      J. PhVa, J. Mol. Spectrosc. 12, 360 (1964).
2] IR.      R. P. Grosso and T. K. McCubbin, Jr., J. Mol. Spectrosc. 13, 240 (1964).
9
Molecule:     Nitrous oxide      15N20 No. 3
Symmetry Symmetry number    = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
a+ TT	vi Vi Vi	NN stretch.............	2155 A 572 A 1265 A	cm-1 (Gas) 2154.7 571.9 1265.3	cmr1	
		Bend..................				
		NO stretch.............				
						
References
See No. 2.
Molecule:      Water     H20 No. 4
Symmetry   C2V Symmetry number <} — 2
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cmr1	cm-1	
				(Gas)	(Gas)	
a-i	v\	Sym. stretch............	3657 A	3656.65	3654	
	v-2	Bend..................	1595 A	1594.59		
	VI	Antisym. stretch........	3756 A	3755.79		
References
[1] R.       E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).
[2] Iß.       W. S. Benedict, N. Gailar and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
Molecule:      Water-di      HDO No. 5
Symmetry   Cs Symmetry number ö = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Gas)	(Gas)	
a'		OD stretch.............	2727 A	2726.73	2718	
	V-l	Bend..................	1402 A	1402.20		
	v%	OH stretch.............	3707 A	3707.47		
References
[1] R.       E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).
[2] IR.      W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
[3] IR.      N. Gailar and F. P. Dickey, J. Mol. Spectrosc. 4, 1 (1960).
10
Molecule:      Water-d2 D20
Symmetry   C2v Symmetry number d = 2
No. 6
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai 61	VI V2	Bend.................. Antisym. stretch........	2671 A 1178 A 2788 A	cmr1 (Gas) 2671.46 1178.33 2788.05	cmr1 (Gas) 2666	
References
m R.       E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).
[2] IR.      "W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
Molecule:     Oxygen difluoride     F20 No. 7
Symmetry   C2v Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm-1	
				(Gas)		
ai		Sym. stretch............	928 B	928 S		
		Bend..................	461 B	461 S		
61	vs	Antisym. stretch........	831 B	831 VS		
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van ifostrand, New York, 1945). [2] IR.Th.      H. J. Bernstein and J. Powling, J. Chem. Phys. 18, 685 (1950).
[3] IR.Th.      E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 337 (1951).
11
Molecule:     Oxygen dichloride      35C12160 No. 8
Symmetry   C2V Symmetry number ö = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
	V\	Sym. stretch............	639 D	638.6 VS		
				(Ar matrix)		
	"2	Bend..................	296 C	296.4W		
				(solid)		
61	Vi	Antisym. stretch........	686 C	685.9 S		
References
[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there. [2] IR.Th.      K. Hedberg, J. Chem. Phys. 19, 509 (1951).
[3] IR.Th.      M. M. Rochkind and G. C. Pimentel, J. Chem. Phys. 42, 1361 (1965).
Molecule:       Hydrogen sulfide       H2S No. 9
Symmetry   Csv Symmetry number 0 = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
ai	"l	Sym. stretch............	2615 A	2614.6		
		Bend..................	1183 A	1182.7		
	Vi	Antisym. stretch........	2626 B	2626		
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-dices cited tticrc»
[2] IR. J. B. Lohman, F. P. Reding, and D. F. Hornig, J. Chem. Phys. 19, 252 (1951).
[3] IR. H. C. Allen, Jr., L. R. Blaine, E. K. Plyler, and P. C. Cross, J. Chem. Phys. 24, 35 (1956).
[4] IR. H. C. Allen, Jr., and E. K. Plyler, J. Chem. Phys. 25, 1132 (1956).
12
Molecule:      Deuterium sulfide      D2S No. 10
Symmetry   C2v Symmetry number 6" = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
	fx v%	Sym. stretch............ Bend.................. Antisym. stretch........	1896 A 855 A 1999 E	cmr1 (Gas) 1896.38 855.45 1999	cmr1 (Gas) 1891.6	
References
fl] IE.     A. H. Nielsen and H. H. Nieben, J. Chem. Phys. 5, 277 (1937). [2] R.       G. M. Murphy and J. E. Vance, J. Chem. Phvs. 6, 426 (1938).
3] R. It. E. Millet and D. F. Egger», Jr., J. Chem. Phys. 45, 3028 (1966).
Molecule      Sulfur dioxide      32Sle02 No. 11
Symmetry   C2v Symmetry number <J = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
oi	VI v-i Vi	Sym. stretch............ Bend.................. Antisym. stretch........	1151 B 518 B 1362 B	cmr1 (Gas) 1151.4 S 517.7 S 1361.8 S	cmr1 (Gas) 1150.5 S.p 524.5 W,p (liquid) 1336.0 W, dp (liquid)	
References
[1] IR.R.        G. Hcrzbcrg, Infrared and Raman Spectra of Polyatomic Molecules (Van Noatrand, New York, 1045), and references cited there.
[2] IR. R. D. Shelton, A. H. Nielsen, and W. H. Fletcher, J. Chem. Phys. 21, 2178 (1953).
[3] IR. S. R. Polo and M. K. Wilson, J. Chem. Phys. 22, 900 (1954).
13
Molecule:     Hydrogen selenide     H2Se No. 12
Symmetry   C2v Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm-1	
				(Gas)		
ai	v\	Sym. stretch............	2345 B	2344.5 S		
		Bend..................	1034 A	1034.2 S		
bi	Vi	Antisym. stretch........	2358 B	2357.8 S		
References
[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there. [2] IR.Th.      E. D. Palik, J. Mol. Spectrosc. 3, 259 (1959).
Molecule:      Hydrogen deuterium selenide      HDSe No. 13
Symmetry   C3 Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cmr1	
				(Gas)		
o'	V\	SeD stretch.............	1691 C	1691		
	Vi	Bend..................	912 C	912		
	Vi	SeH stretch.............	2352 C	2352		
References
[1] IR.R.Th.      D. M. Cameron, W. C. Sears, and H. H. Nielsen, J. Chem. Phys. 7, 994 (1939).
[2] IR.K. iandolt-Börnstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,"
6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln, I. (Springer-Verlag, Berlin, Göttingen, Heidelberg, 1951).
14
Molecule:     Ammonia     NH3 No. 14
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared21	Raman	Comments
				cmr1	cm"1	
Ol	n	Sym. stretch..........	3337 A	/ 3336.2s		
				1 3337.2a		
		Sym. deform............	950 C	J 932.5s		
				1 968.3a		
e	V3	Deg. stretch............	3444 A	/ 3443.6s		
				\ 3443.9a		
	Vi	Deg. deform............	1627 A	/ 1626.1s		
				\ 1627.4a		
a "s" and "a" refer to symmetric and antisymmetric levels [2].
References
[1] IR.R.        C. Herzberg, Infrared, and Raman Spectra of Polyatomic Molecules (Van Nnstrand, New Ynrlc, 1945). and references cited there.
[2] IR. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).
[3] IR. J. S. Garing, H. H. Nielsen, and K. N. Rao, J. Mol. Spectrosc. 3, 496 (1959).
[4] IR. W. S. Benedict, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 32, 32 (1960).
[5] Tk. J. L. Duncan and I. M. Mills, Speetrochim. Acta 20, 523 (1964)
Molecule      Ammonia-d;      ND3 No. 15
Symmetry   C3T Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared3	Raman	Comments
ai e	V2 V3 Vi	Sym. stretch............	2420 C 748 B 2564 A 1191 B	cmr1 (Gas) /2420.1s |2420.6a / 745.7s \ 749.4a 2564.0 1191	cmr1 \. ..	FR (2vi).
		Sym. deform............ Deg. stretch. . .......... Deg. deform...........			J	
a "s" and "a" refer to symmetric and antisymmetric levels [2].
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and references cited there.
[2] IR. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 123S (1957).
[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).
15
Molecule:     Nitrogen trifluoride NT3
Symmetry   C3v Symmetry number d
No. 16
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
			1032 B	(Gas)	(Liquid)	
ai	v\	Sym. stretch............		1032 S	1050	
	v%	Sym. deform............	647 B	647 W	667	
e	Vi	Deg. stretch............	907 C	907 S	905	
	Vi	Deg. deform............	492 B	492 W	515	
References
[11 IE. C. R. Bailey, S. C. Carson, and J. W. Thompson, J. Chem. Phys. 5, 274 (1937).
[2] IR. M. K. Wilson and S. R. Polo, J. Chem. Phys. 20, 171b (1952).
[3] IR.R. E. L. Pace and L. Pierce, J. Chem. Phys. 23, 1248 (1955).
[4] IR. P. N. Schatz and I. W. Levin, J. Chem. Phys. 29, 475 (1958).
[5] Th. P. N. Schatz, J. Chem. Phys. 29, 481 (1958).
[61 IR. I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).
Molecule:      Phosphine      PH3 No. 17
Symmetry   C3V Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
ai	Vl	Sym. stretch............	2323 A	2322.9	2306	
	VI	Sym. deform............	992 B	992.1	979	
e	Vi	Deg. stretch............	2328 B	2327.7		
	Vi	Deg. deform............	1118 A	1118.3	1115	
References
[1] IR. R. Robertson and J. J. Fox, Proc. Roy. Soc. (London), Ser. A,120, 161 (1928).
[2] IR. L. W. Fung and E. F. Barker, Phys. Rev. 45, 238 (1934).
[3] R. M. Yost and T. F. Anderson, J. Chem. Phys. 2, 624 (1934).
[4] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).
[5] IR. V. M. McConaghie and H. H. Nielsen, J. Chem. Phys. 21, 1836 (1953).
[6] IR. J. M. Hoffman, H. H. Nielsen, and K. N. Rao, Z. Elektrochem. 64, 606 (1960).
[7] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).
16
Molecule:     Phosphme-ds PD3
Symmetry   C3v Symmetry number «S = 3
No. 18
Sym-species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vl "2 "Z Vi	Sym. deform............ Deg. stretch............	1694 B 730 B 1687 D 806 B	cmr1 (Gas) 1694 730	cmr1	
		Deg. deform............		806		
References [1] IE.   E. Lee and C. K. Wu, Trans. Faraday Soc. 35, 1366 (1939). 2] Th.   J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964). Molecule:      Phosphorus trifmoride      PF3                                                                       No. 19 Symmetry   C3v            Symmetry number 6 = 3						
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
en e	VI V-2 Vi Vi	Sym. stretch............ Sym. deform............ Deg. stretch............ Deg. deform............	892 B 487 B 860 C 344 B	cmr1 (Gas) 892 S 487 M 860 S 344 M	cmr1 (Liquid) 890 (10) 486 (3) 840 (10)	
References
[1] R. D. M. Yost and T. F. Anderson, J. Chem. Phys. 2, 624 (1934).
[2] IR. H. S. Gntowsky and A. D. Lieht. J. Chem. Phys. 20. 1652 (1952).
[3] IR. M. K. Wilson and S. R. Polo, J. Chem. Phys. 20, 1716 (1952).
[4] Th. A. M. Mirri, F. Scappini, and P. G. Favero, Spectrochim. Acta 21, 965 (1965).
[5] IR. I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).
17
Molecule:      Phosphorus trichloride      PC13 No. 2fj
Symmetry   C3V Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm"1	
				(Gas)	(Liquid)	
ai		Sym. stretch............	504 C	504	510 (10) p	
	V2	Sym. deform............	252 C	252	257 (6) p	
e	vs	Deg. stretch............	482 C	482	480 (3) dp	
	Vi	Deg. deform............	198 C	198	190 (10) dp	
References
[1] R. K. W. F. Kohlrausch. Der Smekal-Raman Effekt. Ergänzungsband, 1931-1937, J. Springer. Berlin, 1938.
12] IR. P. W. Davais and R. A. Oetjen, J. Mol. Spectrosc. 2, 253 (1958).
[3] IR. V. Lorenzelli, C. R. 252, 3219 (1961).
[4] Th. A. M. Mirri, F. Scappini, and P. G. Favero, Spectrochim. Acta 21, 965 (1965).
Molecule     Arsine      AsH3 No. 21
Symmetry   Csv Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
ai	VI	Sym. stretch............	2116 A	2116.1		
	V 2	Sym. deform............	906 B	906.0		
e	Vi	Deg. stretch............	2123 B	2123.0		
	Vi	Deg. deform............	1003 B	1003		
References
[1] IR. R. Robertson and J. J. Fox, Proc. Roy. Soc. (London), Ser. A, 120, 161 (1920).
[2] IR. E. Lee and C. K. Wa, Trans. Faraday Soc. 35, 1366 (1939).
[3] IR. T. M. McConaghie and H. H. Nielsen, Phys. Rev. 75, 633 (1949).
[4] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).
[51 IR. H. H. Nielsen, J. Chem. Phys. 20, 1955 (1952).
[6] Th. J. L. Duncan and I. M. Mills, Sueulxocliini. Ada 20, 523 (1964).
18
Molecule:      Arsine-d3      AsD3 No. 22
Symmetry   C3„ Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vt VI V3 Vi	Sym. stretch............ Sym. deform............ Deg. deform............	1523 B 660 C 1529 G 714 C	cmr1 (Gas) 1523.1 660.0 1529.3 714	cmr1	
References
fil IR.      E. Lee and C. K. Wu, Trans. Faraday Soc. 35, 1366 (1939). 2] IR.      V. M. McConaghie and H. H. Nielsen, Phys. Rev. 75, 633 (1949). [3] Th.      J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).
Molecule:      Stibine      SbH3 No. 23
Symmetry   C$v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
ai	VI	Sym. stretch............	1891 B	1890.9		
	V2	Sym. deform............	782 G	781.5		
e	Vi	Deg. stretch............	1894 C	1894.2		
	Vi	Deg. deform............	831 C	830.9		
References
[11 IR.      H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).
[Z] IK.      W. EL Haynie and H. H. Nielsen, J. Chem. fhys. 21, 1839 (1953).
[3] Th.     J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).
19
Molecule: Stibine-d.3 Symmetry C3T
SbD3
Symmetry number d = 3
No. 24
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
«i	Vl	Sym. stretch..........	1359 a	1358.8		
	V2	Sym. deform............	561 C	561.1		
e	"3	Deg. stretch............	1362 C	1362.0		
	Vi		593 C	592.5		
References
[11 IR. [2] Th.
W. H. Hayuie and H. H. Nielsen, J. Chem. Pb.ys.-21, 1839 (1953). J. L. Duncan and I. M. Milk, Spectrochim. Acta 20, 523 (1964).
Molecule: Silane Symmetry Td
SiH4
Symmetry number d = 12
No. 25
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Gas)	
ai	Vl	Sym. stretch............	2187 B	ia	2187.0 S	
e	v%	Deg. deform............	975 C	ia, a974.6	978 W	
/»	»3	Deg. stretch............	2191 A	2190.6		
	Vi	Deg. deform............	914 B	914.2		
a Observed in the infrared through Coriolis interaction with vt. References
[1] R. F. B. Stitt and D. M. Yost, J. Chem. Phys. 4, 82 (1936).
[21 IR.        C. H. Tindal, J. W. Straley, and H. H. Nielsen, Phys. Rev. 62, 151 (1942).
[3] IR.R      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-cnccs cited there*
[4] IR.        D. F. Ball and D. C. MeKean, Spectrochim. Acta 18, 1019; 1029 (1962). [5] IR.        I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).
20
Molecule:     Silane-d2 SiH2D2
Symmetry   C2v Symmetry number 6 = 2
No. 26
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
exi
«2
bi
VI
vs
Vi Vt
V6 V7 Vs V9
SiH2 s-stretch, SiD2 s-stretch.
SiH2 scis.....
SiD2 scis.....
SiH2 twist... . SiH2 a-stretch
SiH2 rock.....
.SiT)2 a-stretch
SiH2 wag.....
	cm	-i
	(Gas)	
2189 C	2189	S
1587 C	1587	S
944 B	944	w
683 B	682.	5 M
844 E	ia	
2183 C	2183	S
743 B	743	S
1601 C.	1601	s
862 B	862	M
CF [1].
Reference
[1] IR.Th.      J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).
Molecule: Silane-d3 Symmetry C3v
SiHD3
Symmetry number d
No. 27
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm-1	
				(Gas)		
	Vl	SiH stretch.............	2182 C	2182 M		
	Vl	SiD3 s-stretch...........	1573 C	1573 S		
	V3	SiD3 s-deform...........	683 C	683 S		SF („,) [1].
e	Vl	SiD3 d-stretch..........	1 =198 C	1598 S		
	Vb	SiH bend...............	851 B	851 S		
	vs	SiD s d-deform..........	683 C	683 S		SF („) [1].
						
Reference
[1] IR. [2] IR.
J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956). I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).
21
Molecule:     Silane-d4     SiD4 No. 28
Symmetry   Td Symmetry number d = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e u	V\ vs Vi	Sym. stretch............	1558 E 700 E 1597 B 681 C	cmr1 (Gas)	cm~l	CF [4]. CF [4].
		Deg. deform............				
				1597 S 681 S		
References
[1] IR. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).
[2] IR. D. F. Ball and D. C. McKean, Spectrochim. Acta 18, 1019; 1029 (1962).
[3] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).
[4] Th. T. Shimanouchi, I. Nakagawa, J. Hiraishi, and M. Ishii, J. Mol. Spectrosc. 19, 78 (1966).
Molecule        Silicon tetrafliiorirle       SiF4 No. 29
Symmetry   Td Symmetry number d — 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Liquid)	
a\	VI	Sym. stretch............	800 C	ia	800 S	
e	Vi	Deg. deform............	268 C	ia	268 W	
/«	V3	Deg. stretch............	1032 B	1031.8 S	1010 W	
	Vi	Deg. deform............	389 B	389.35 S	390 W	
References
[1] IR.R. E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 242 (1951).
[2] IR. J. Heieklen and V. Knight, Spectrochim. Acta 20, 295 (1964).
[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 1089 (1964).
[4] IR.Th. I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).
[5] IR.Th. I. W. Levin and S. Abramowitz, J. Res. Nat. Bur. Stand. (U.S.), 72A (Phys. and Chem.), No. 3, 247-249 (1968).
22
Molecule:      Silicon tetrachloride     SiCl4 No. 30
Symmetry   Td Symmetry number <f = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
<Zl	V\	Sym. stretch............	424 C	ia	424 (5) p	
e	Vt	Deg. deform............	150 C	ia	150 (4)	
h	Vi	Deg. stretch............	621 C	621 VS	610 (2b)	
	Vi	Deg. deform............	221 C		221 (4)	
						
References
Hl IR.R. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
21 R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
31 IR.R-      A. L. Smith, J. Chem. Phys. 21, 1997 (1953).
[4] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward,Proc. Roy. Soc. (London), Ser. A,240,499 (1957).
[5] Th. M. Radhakrishnman, Z. Phys. Chem. (Frankfurt am Main) 41, 197 (1964).
Molecule:      Silicon tetrabromide     SiBr4 No. 31
Symmetry   Td Symmetry number d = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e ft	V\ V2 Vi Vi	Sym. stretch............ Deg. deform............ Deg. stretch............ Deg. deform............	249 C 90 C 487 C 137 C	cmr1 (Gas) ia ia	cmr1 (Liquid) 249 (4) p 90 (3) 487 (1) 137 (3)	
References
[1] R. B.Trumpy, Z. Phys. 68, 675 (1931).
[2J IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[3] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
[4] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A,24U, 499 (1957).
[5] Th. M. Radhakrishnan, Z. Phys. Chem. (Frankfurt am Main) 35, 247 (1962).
23
Molecule:      Silicon tetraiodide      SÜ4 No. 32
Symmetry  Td Symmetry number <$ = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vl V2 Vz Vi	Sym. stretch............ Deg. deform............	168 C 63 C 405 C 94 C	an~l ia ia	cm~l (Liquid) 168 S, p 63 M, dp 405 W, dp 94 S, dp	
Reference
[1] R.        M. L. Delwaulle, J. Phys  Chem. 56, 355 (1952).
[2] R.      M. L. Delwaulle and F. Francois, J. Phys. Radium 15, 206 (1954).
Molecule:      Germane      GeH4 No. 33
Symmetry   Td Symmetry number <j = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cmr1	
				(Gas)	(Gas)	
ai	V\	Sym. stretch............	2106 B	ia	2106 S,p	
e	"2	Deg. deform............	931 D	ia,a930.9	920 W	
h	Vi	Deg. stretch............	2114 B	2113.6	2106 W	
		Deg. deform............			(liquid)	
	Vi		819 B	819.3	816 W	
					(liquid)	
a Observed in the infrared through Coriolis interaction with jm.
References
[1] IR. J. W. Straley, C. H. Tindal, and H. H. Nielsen, Phys. Rev. 62, 161 (1942).
[2] R. K. Sckäfer and J. M. Gonzalez Barredo, Z. Phys. Chem. (T einzig) 193, 334 (194.4.)
[3] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). [4] IR.R.      L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956). [5] IR. A. A. Chalmers and D. C. McKean, Spectrochim. Acta 21, 1941 (1965).
24
Molecule:      Germane-di GeHaD
Symmetry   C3v Symmetry number d = 3
No. 34
Sym.
species
Ol
No.
V\ "2 Vd Vi Vi Vi
Approximate type of mode
GeH3 s-stretch. GeD stretch. . . GeH3 s-deform. GeH3 d-stretch GeH3 d-deform GeH3 rock.
Selected value of frequency
2106 C 1520 B 820 C 2112 B 901 C 706 C
Infrared
cm~L (Gas)
1520.4 M 820 S
2112 S 901 W 706 S
Raman
cm~x (Gas) 2106
Comments
References
[1] IR [21 IR.R.
L. P. Lindeman and M. K. Wilson, J. Chem. Phys. 22, 1723 (1954).
L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).
Molecule: Germane-da Symmetry C2T
GeH2D2 Symmetry number d = 2
No. 35
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm-1	
				(Gas)		
en	V\	GeH2 s-stretch..........	2112 C	2112		
	v%	GeD2 s-stretch..........	1512 C	1512		
	v%	GeH2 scis...............	881 B	881		
	Vi	GeD2 scis...............	620 C	620		
o2	Vi	GeH2 twist.............	807 E	807		
bi	Vi	GeH2 a-stretch..........	2112 C	2112		
	Vi	GeH2 rock..............	657 C	657		
62	v$	GeD2 a-stretch..........	1522 C	1522		
	va	GeH2 wag..............	770 C	770		
Reference
[1] IR.        T,. P. Lineman and M. K Wilson, 7, Phys, Chem, (Frankfurtam Main) 9, 29 (1956).
25
Molecule:     Germane-d3      GeHD3 No. 36
Symmetry   C3v Symmetry number «5 = 3
Sym.		Approximate	Selected			Comments
species	No.	type of mode	value of	Infrared	Raman	
			frequency			
				cmr1	cm-1	
				(Gas)	(Gas)	
ai	VI	GeH stretch............	2112 B	2112.4		
	V2	GeD3 s-stretch..........	1504 B		1504	
	Vi	GeD3 s-deform..........	595 C	595		
e	Vi	GeDs d-stretch..........	1522 C	1522		
	Vi	GeH bend..............	792 B	792.3		
	Vi	GeD3 d-deform..........	625 C	625		
References
[1] IR. L. P. Lindeman and M. K. Wilson, J. Chem. Phys. 22, 1723 (1954).
[2] IR.R.      L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).
Molecule:      Germane^      GeD4 No. 37
Symmetry  Td Symmetry number <J = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Gas)	
ax	VI	Sym. stretch............	1504 C	ia	1504	
e	V2		665 D	ia,a665 W		
h	Vs	Deg. stretch............	1522 B	1522.2 S		
	Vi	Deg. deform............	596 C	596 S		
* Observed in tire infrared through. Coriolis interaction "with ^4.
Reference
[1] IR.R.      L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).
26
jVlolecule:     Germanium tetrachloride      GeCl4 No. 38
Symmetry  Td Symmetry number <J = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
Ol e h	"2 Vi Vi	Deg. deform............ Deg. deform............	396 C 134 C 453 C 172 C	cmr1	cmr1 (Liquid) 396 (10) 134 (6) 453 (1) 172 (6)	
References
fl] R.      R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).
[2] R-      LI- A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
Molecule:      Germanium tetrabromide      GeBr4 No. 39
Symmetry   Td Symmetry number d = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
«i e /*	vz Vi Vi	Deg. deform............ Deg. stretch............	235 C 79 C 327 C 112 C	cmr1	cmr1 (Liquid) 235 79 327 112	
Reference
[1] R.     D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
27
Molecule;      Tin tetrachloride SnCl4
Symmetry Symmetry number d = 12
No. 40
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e ft	Vl VI Vz Vi	Sym. stretch............ Deg. deform............ Deg. stretch............ Deg. deform............	366 C 104 C 403 C 134 C	cmr1 ia ia	cmr1 (Liquid) 366 (10) 104 (5) 403 (6) 134 (6)	
References
[1] R.      R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).
[2] R.      D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
Molecule:      Tin tetrabromide      SnBr4 No. 41
Symmetry   Ta Symmetry number d = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e h	Vl K2 Vi Vi	Sym. stretch............ Deg. deform............ Deg. stretch............ Deg. deform............	220 C 64 C 279 C 88 C	cm-1 ia ia	cmr1 (Liquid) 220 (4) 64 (2) 279 (3) 88 (4)	
References
[1] R.      B. Trumpy, Z. Phys. 68, 675 (1931).
[2] H.       R. R. Haun and W. D. Ilarkms, J. Amec Chem. Soc. 54, 3917 (1932).
[3] R.      D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240. 499 (1957).
28
Molecule:      Silyl fluoride      SiH3F No. 42
Symmetry   C3v Symmetry number 6 — 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	V\ Vi Vi Vi Vi .Vi	SiH3 s-stretch...........	i      cm 1 (Gas) 2206 D   1 2206		cm~l	OV (.4).
		SiH3 s-deform........... SiF stretch............. 'SiH3 d-stretch........... SiH3 rock...............	990 C 872 B 2196 C 956 C 728 B	990 S 872 M 2196 M a956 M 728.1 M		
The band center was reestimated by Duncan on the basis of the data of Newman et al. [3].
References
[1] IR.      F. A. Andersen and B. Bak, Acta Chem. Scand. 8, 738 (1954).
[21 IR.        C. Newman, J. K. O'Loana, S. E. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).
3] Th.      J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).
Molecule:     Silyl chloride     SiH3Cl No. 43
Symmetry   C3v Symmetry number tf = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
Ol e	v\ Vi Vi Vi Vi Vi		2201 D 949 D 551 C 2195 B 954 B 664 B	cm~l (Gas) 2201 949 551 S 2195 S 954.4 S 664.0 M	cm"1	OV Cm). OV (,B).
		SiH3 s-deform...........				
		SiCl stretch............. Sill 3 d-stretch........... SiH3 d-deform.......... SiHs rock...............				
References
[1] IR. A. Monfils, J. Chem. Phys. 19, 138 (1951).
[2] IR. A. Moneis, C. R. 236, 795 (1953).
[3] IR. C. Newman, J. K. O'Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).
[4] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).
29
Molecule:     Silyl bromide      SirLBr No. 44
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
e	Vl Vl v% Vs. Vb V6	SiH3 s-stretch...........	2200 D 930 C 430 C 2196 C 950 B 633 B	cm"1 (Gas) 2200 930 S 430 M 2196 S 950.4 S 632.6 S	cmr1	OV
		SiH3 s-deform........... SiBr stretch............ SiH3 d-stretch........... SiH3 d-deform.......... SiHa rock...............				
References
[1] IR.      D. W. Mayo, H. E. Opitz, and J. S. Peake, J. Chem. Phys. 23, 1344 (1955).
[2] IR.      C. Newman, J. K. O'Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).
[3] Th.      J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).
Molecule:      Bromotrichlorosilane      SiBrCL, No. 45
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vl VI vz Vi Vi V(S	SiCl3 s-stretch...........	545 C 368 C 191 C 610 C 205 C 135 C	cm~x	cmr1 (Liquid) 545 W, p 368 S, p 191 M, p 610 M, dp 205 M, dp 135 M, dp	
		SiBr stretch............				
		SiCl3 s-deform..........				
		SiCl3 d-stretch..........				
		SiCl3 rock..............				
		SiCl3 d-deform..........				
						
References
[1] R.       M. L. Delwaulle, M. B. Buisset, and M. Delhaye, J. Amer. Chem. Soc. 74, 5768 (1952).
[2] R.       M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
[3] Th.      Y. Kakiuchi, Bull. Chem. Soc. Japan 26, 260 (1953).
30
Molecule:      Trichloroiodosilane SiCl3I
Symmetry   C3v Symmetry number <S = 3
No. 46
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	fi y2 Vi Vi v* Vs	SiCl3 s-stretch...........	519 C 333 C 16.9 C 600 C 197 C 123 C	cmr1	cm~l (Liquid) 519 W, p 333 S, p 169 M, p 600 W, dp 197 W, dp 123 M, dp	
		Sil stretch ............				
		SiCl3 s-deform..........				
		SiCl3 d-stretch..........				
		SiCl3 rock..............				
		SiCl3 d-deform..........				
						
References See No. 45. Molecule:      Tribromochlorosilane      SiBr3Cl                                                                  No. 47 Symmetry   C3v            Symmetry number <S = 3						
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vl V2 Vi Vi Vi Vi	SiCl stretch............	579 C 288 C 159 C 498 C 173 C 101 C	cmr1	cmr1 (Liquid) 579 W, p 288 S, p 159 M, p 498 M, dp 173 W, dp 101 M, dp	
		SiBr3 s-stretch..........				
		SiBr3 s-deform......... .				
		SiBrg d-stretcK..........				
		SiBr3 d-deform..........				
		SiCl bend..............				
						
References
See No. 45.
31
Molecule:      Cblorotriiodosilane      SÍCII3 No. 48
Symmetry   C3V Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
e	VI V2 V3 Vi Vi Vfj	SiCl stretch.............	557 C 220 C 114 C 411 C 134 C 73 C	cm~1	cm~l (Liquid) 557 V, p 220 S, p 114 S, p 411 W, dp 134 W, dp 73 S, dp	
		SÍI3 s-stretch...........				
		SÍI3 s-deform............				
		SÍI3 d-stretch...........				
		SÍI3 d-deform...........				
		SiCl bend..............				
						
References
See No. 45.
Molecule:     Dibromodichlorosilane SiBr2Cl2
Symmetry   C2v Symmetry number d = 2
No. 49
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
a2 61
vi
Vi Vi VS
ve v?
V9
SiCl2 s-stretch. SiBr2 s-stretch
SiCl2 scis.....
SiBr2 scis.....
SiCl2 twist.... SiCl2 a-stretch SiCl2 rock.... SiBr2 a-stretch SiBr2 rock....
563 326 182 111 122 605 191 E 508 C 174 C
C C
c c c c
cm~l (Liquid) 563 M, p 326 S, p 182 S, p 111 M, p 122 M, p 605 W, dp 191 VW 508 W, dp 174 W, dp
References See No. 45.
32
Molecule:      Sulfur hexafluoride     SF6 No. 50
Symmetry   Ok Symmetry number d = 24
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
es flu. ft a fiv.	Ví v% Vi Vi Ví Vs	Deg. deform............	774 B 642 B 948 C 616 C 525 C 347 E	cm-1 (Gas) ia ia 947.5 615.5 ia ia	cmr1 (Gas) 773.5 VS 641.7 W ia ia 525 W ia	OC (2».) [3].
References
[1] IE. S. Abramowitz and I. W. Levin, J. Chem. Phys. 44, 3353 (1966).
[2] IR.E. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there. [31 E. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).
Molecule:      Selenium hexafluoride SeF6
Symmetry   Oh Symmetry number d = 24
No. 51
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Gas)	
Olg	VI	Sym. stretch............	707 B	ia	706.9 VS	
	Vi	Deg. stretch............	659 B	ia	658.7 W	
/l«	vs		780 C	780	ia	
	Vi	Deg. deform............	437 C	437	ia	
fig	Ví	Deg. deform............	405 C	ia	405 W	
	VS		264 E	ia	ia	OC (2„s) [3].
References
IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there. IR. S. Abramowitz and I. W. Levin, Inorg. Chem. 6, 538 (1967).
R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).
33
Molecule:     Molybdenum hexafluoride      MoF6 No. 52
Symmetry   Oh Symmetry number d = 24
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm~1	
				(Gas)	(Gas)	
dig	Vl		742 B	ia	741.5 VS,p	
	V2	Deg. stretch............	652 B	ia	651.6if, dp	
flu	K3	Deg. stretch............	741 C	741 VS	ia	
	. Vi	Deg. deform............	264 C	264 S	ia	
fig	Vi	Deg. deform............	318 C	ia	318   W, dp	
flu	Vi	Deg. deform............	116 E	ia	ia	OC (2Vs) [3].
References
[1] IR.R.      H. H. Ciaassen, H. Selig, and J. G. Malm, J. Chem. Phys. 36, 2888 (1962).
[2] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there. [3] R. H. H. Ciaassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).
Molecule:     Tungsten hexafluoride      WF6 No. 53
Symmetry   <\ Symmetry number d = 24
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Gas)	
aig	Vl	Sym. stretch............	771 B	ia	771.0 VS,p	
eg	V2	Deg. stretch............	677 B	ia	677.2 W, dp	
flu	Vz	Deg. stretch............	712 C	712 VS	ia	
	Vi	Deg. deform............	258 C	258 S	ia	
fig	Vi	Deg. deform............	320 C	ia	320    W, dp	
flu	Vi	Deg. deform............	127 E	ia	ia	OC (2*,) [3].
References
1] IR.R. B. Wcinatock and G. L. Goodman, Advau. CUeiu. Phys. 9, 169 (1966), and references cixed there. 2] IR. S. Abramowitz and I. W. Levin, Inorg. Chem. 6, 538 (1967).
31 R. H. H. Ciaassen and H. Selig, Israel J. Chem. 7, 499 (1969).
34
Molecule:     Uranium hexafluoride UF6
Symmetry   Oh Symmetry number d = 24
No. 54
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
«19	
eg	
flu	Vi
	V4
ft a	Ví
fiu	V6
Sym. stretch Deg. stretch Deg. stretch Deg. deform Deg. deform Deg. deform
667 B 533 B 626 C 186 C 202 C 142 E
cm~l (Gas)
ia
ia 626 186.2
ia
ia
cm 1 (Gas) 667.1 VS 532.5 W ia ia
202 W
OC (2»6) [31.
References
fl] IR.R. B. Wetnstock and G. L. Goodman, Advan. Chem, Phys. 9, 169 (1966), and references cited there. 21 IR. B. Frice and H. H. Claassen, J. Chem. Phys. 46, 4603 (1967).
[31 R. H. H. Claassen, G. L. Goodman, J. H. Halloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).
35
Molecule: Diborane Symmetry D2h
10B2H6
Symmetry number d
No. 55
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
a.
big bin
b%a biu
big
VI
VI Vi Vi
v& vs
V7
vs
Vi
via
VII
viz
Vll
v\\ vn vis vn
Vis
BH2 s-stretch.. Ring stretch. ..
BH2 scis.......
Ring deform. . . BH2 twist.....
Ring stretch. . .
BH2 wag......
BH2 a-stretch..
BH2 rock......
Ring puckering BH2 a-stretch..
BH2 rock......
Ring stretch. ..
BH2 wag......
BH2 twist.....
BH2 s-stretch.. Ring deform. . . BH2 scis.......
2537 C 2110 C 1186 C 816 C 833 C
1768 C 850 E
2625 C 955 E 368 C
2640 E 930 E
1920 E
977 C 1012 E 2528 C 1606 C 1181 C
cm L (Gas)
ia
ia
ia
ia ia,
"833.1W ia ia
2625 VS
cm~L (Gas) 2537 VS 2110 S 1186 M 816 S ia
1768 W
368 S ia ia
1882 M
(1992 W)
977 S ia
2528 VS
1606 VS
1181 VS
ia ia ia
2640 W, b
ia
OC (c7 + via). CF [9].
OC {vio + vu) [6]. FR (j,, + if«).
CF.
ia ia ia
* Observed very weakly and also confirmed by combination bands. b Estimated from     of nB2H6.
References
[1] R. T. F. Anderson and A. B. Burg. J. Chem. Phys. 6, 586 (1938).
[2] IR.R. F. Stitt, J. Chem. Phys. 9, 780 (1941).
[3] Th. R. P. Bell and H. C. Longuet-Higgins, Proc. Roy. Soc. (London), Ser. A, 183, 357 (1945).
[4] IR. W. C. Price, J. Chem. Phys. 16, 894 (1948).
[5] IR.R. A. N. Webb, J. T. Neu, and K. S. Pitzer, J. Chem. Phys. 17, 1007 (1949).
[6] IR.R. R. C. Lord and E. N.elsen, J. Chem. Phys. 19, 1 (1951).
[7] IR. W. J. Lehman, J. F. Ditter, and J. Shapiro, J. Chem. Phys. 29, 1248 (1958).
[8] R. R. C. Taylor and A. R. Emergy, Spectrochim. Acta 10, 419 (1958).
[9] IK. J. T. Kaufman, W. S. Koski, and R. Anacreon, J. Mol. Spectrosc. 11, 1 (1963).
[10] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).
[11] IR. W. L. Smith and I. M. Mills, J. Chem. Phys. 41, 1479 (1964).
36
Molecule:      Diborane "IfcHs
Symmetry   D2h Symmetry number d = 4
No. 56
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Rama
Comments
big
biu
big
biU
big
btu
V\ Vi
Via V\l V\1
V16 V\1
BH2 s-stretch. . Ring stretch. ..
BH2 scis.......
Ring deform. . . BH2 twist.....
Ring stretch. ..
BH2 wag......
BH2 a-stretch.. BH2rock......
Ring puckering BH2 a-stretch..
BH2rock......
Ring stretch. ..
BH2 wag......
BH2 twist.....
BH2 s-stretch. . Ring deform. .. BH2 scis.......
950 E
368 C 2591 C
915 E 1915 E
973 C 1012 C 2525 C 1602 C 1177 C
	cmr1
	(Gas)
2524 C	ia
2104 C	ia
1180 C	ia
794 C	ia
833 C	ia,
	a833.1
	VW
1768 E	ia
850 E	ia
2612 C	2612 VS
cmr1 (Liquid) 2524 (10) p 2104 (10) p 1180 (7) 794 (10) p ia
/1788 (1) dp \1747 (1) dp
ia ia
368 S ia ia
1887 M (1999 W) 973 S ia
2525 VS 1602 VS 1177 VS
ia
2591 (9) dp
FR („, + v,).
OC («7 + j»10).
OC (Vi + „,).
OC (y9 + vio). OC (vio + Vi2).
ia
1012 (5) dp ia ia ia
a Observed very weakly and also confirmed by combination bands. References See No. 55.
37
Molecule      Diborane-d6 10B2D6
Symmetry   D2n Symmetry number d = 4
No. 57
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
big
blu
big
b'iu
big
bsu
vi BDo s-stretch. .
vi Ring stretch. . .
v-i       BD2 scis.......
Vi Ring deform. . .
Vi       BD2 twist.....
vs Ring stretch. ..
v7        BD2 wag......
vs BD2 a-stretch..
vs        BD2 rock......
via Ring puckering
vn BD2 a-stretch..
i>i2      BD2 rock......
vis Ring stretch. ..
vu      BD2 wag......
j»i5      BD2 twist.....
vie BD2 s-stretch. .
vn Ring deform. . .
vis      BD2 scis.......
1860 E
1511 C 929 C 726 C 592 D
1273 C 870 E
1999 C 705 E 262 C
1980 E
740 E 1465 E
728 730 1845
1205 881
cm~L (Gas) ia
ia ia ia
a592 VW ia
1999 VS
262 M ia
1491 M 1459 MS 728 S ia
/ 1857 VS \(1799 S) 1205 VS 881 VS
cm 1 (Liquid) /1880 VS, p \1833 S, p 1511 VS, p 929 p 726 VS, p
1273 (2) dp
ia ia
/ 1975 (9) dp 1(2000 (5))dp
ia
730 (4) dp ia
ia
ia
FR (2„s).
OC {ví + w).
OC (v9 + Vw).
OC (via + viz).
FR (l>5 + Vt).
FR (k3 + vis).
a Observed very weakly and also confirmed by combination bands. References
Jl] IK. A. JN. Webb, J. T. JNeu, and K. S. Pitzer, J. Ghem. Phys. 17, 1007 (1949).
[2] IR.R.      R. C. Lord and E. Nielsen, J. Chem. Phys. 19, 1 (1951).
[3] R. R. C. Taylor and A. R. Emergy, Spectrochim. Acta 10, 419 (1958).
[4] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).
38
Molecule:      Carbon dioxide      12C1602 No. 58
Symmetry   DMh Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
					cmr1	
				(Gas)	(Gas)	
*s+	V\	Sym. stretch............	1333 C	ia	Í1388.15	\FR (2vs)-
					11285.40	1
	V2	Bend..................	667 A	667.38 S	ia	
	Vi	Antisym. stretch........	2349 A	2349.16 VS	ia	
References
[1] IR. E. K. Plyler, L. R. Blaine, and E. D. Tidwell, J. Res. NBS 55, 183 (1955).
[2] IR. C. P. Courtoy, Can. J. Phys. 35, 608 (1957).
[3] R- r. p. Stoirheff, Can. J. Phys. 36, 918 (1Q5R).
[4] IR. C. P. Courtoy, Ann. Sci. Soc. Bruxelles (1) 73, 5 (1959).
5] Th. G. A. Amat and M. Pimbert, J. Mol. Spectrosc. 16, 278 (1965).
[6] IR. H. R. Gordon and T. K. McCubbin, Jr., J. Mol. Spectrosc. 18, 73 (1965); 19, 137 (1966).
7] IR. A. Chedin and Z. Cihla, Cah. Phys. 21, 129 (1967).
Molecule:      Carbon dioxide      1SC1602 No. 59
Symmetry Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Gas)	(Gas)	
	Vl	Sym. stretch.............	1334 C	ia	/1369.90	j FR (2.2).
					\1266.03	
	Vi	Bend..................	649 A	648.91 S	ia	
<TU+	vz		2283 A	2283.48 VS	ia	
References
[1] R. B. P. Stoicheff, Can. J. Phys. 35, 608 (1957).
[2] IR. C. P. Courtoy, Ann. Sci. Soc. Bruxelles (1), 73, 5 (1959).
[3] Th. G. Amat and M. Pimbert, J. Mol. Spectrosc. 16, 278 (1965).
141 Th. I. Suzuki, J. Mol. Spectrosc 25, 479 (1968).
39
Molecule:      Carbon disulfide      12C32S2 No. 60
Symmetry   D^h Symmetry number tf = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cmr1	
				(Gas)	(Gas)	
	Vl	Sym. stretch............	658 A	ia	657.98	
Tu	V2	Bend..................	397 B	396.8	ia	
tru+	V3		1535 B	1535.35	ia	
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). [2] R. B. P. Stoicheff, Can. J. Phys. 36, 218 (1958).
[3] IR.        D. Ager, E. K. Plyler, and E. D. Tidwell, J. Res. Nat. Bur. Stand. (U.S.), 66A (Phys. and Chem.) No. 3, 259-264 (1962).
Molecule:     Carbonyl sulfide     12C16032S No. 61
Symmetry   Cxv Symmetry number d - 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
<7+	V\	CO stretch.............	2062 A	2062.22	2050 W	
T	Vl	Bend..................	520 A	520.41	521 W dp	
<r+	Vs	CS stretch..............	859 B	858.95	858 M p	
References
[1] R.       Landolt-Börnstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,"
6. Auflage, I. Band, Alum-und Molekularphysik, 2. Teil, Molekeln I. (Springer-Verlag, Bermi, Güttingen, Ileidel-
berg, 1951).
[2] IR.      A. G. Maki, E. K. Plyler, and E. D. Tidwell, J. Res. Nat. Bur. Stand. (U.S.), 66A, (Phye. and Chem.) No. 2,163-167 (1962).
40
Molecule:      Hydrogen cyanide      HCN No. 62
Symmetry   C^v Symmetry number <S = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm"1	
				(Gas)	(Liquid)	
<r+	n	CH stretch.............	3311 A	3311.47 S	3313 W	
T		Bend...................	712 A	711.98 VS	712 W	
<r+	vs	CN stretch.............	2097 A	2096.85 W	2089 S	
References
fl] E. Landolt-Börnstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik," 6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer-Verlag, Berlin, Göttingen, Heidelberg, 1951).
[2] IR.        H. C. Allen, Jr., E. D. Tidwell, and E. K. Plylcr, J. Chcrn. Phys. 25, 302 (1956).
[3] IR.      A. G. Maki and L. R. Blaine, J. Mol. Spectrosc. 12, 45 (1964).
Molecule:      Deuterium cyanide      DCN No. 63
Symmetry   C„v Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~x '	cmr1	
				(Gas)	(Liquid)	
o-+	Vi	CD stretch.............	2630 A	2630.30 S	2630	
T	Vi.	Bend.......,..........	569 A	569.04 VS	569	
	Vz	CN stretch.............	1925 A	1925.26 W	1906	
References
[1] R. Landolt-Börnstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik," 6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer-Verlag. Berlin. Göttingen. Heidelberg, 1951).
[2] IR.      H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Chem. Phys. 25, 302 (1956). [3] IR.      A. G. Maki, E. K. Plyler, and R. Thibault, J. Opt. Soc. Amer. 54, 869 (1964).
41
Molecule:      Cyanogen chloride      35C1CN No. 64
Symmetry   C^ Symmetry number o = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm~l	
				(Gas)	(Liquid)	
<r+	VI	CN stretch.............	2216 A	2215.6 VS	2206 (10)	
IT	V*	Bend..................	378 A	380 S	394 (3)	RP [2].
cr+	Vi	CC1 stretch.............	744 C	/ 782.6 S	\   730 (5)	FR (2*2) [2].
				\ 714.0 S	/	
References
[1] IR.R. W. O. Freitag and E. R. Nixon, J. Chem. Phys. 24, 109 (1956), and references cited there. [2] IR. W. J. Lafferty, D. R. Lide, and R. A. Toth, J. Chem. Phys. 43, 2063 (1965).
Molecule:      Cyanogen chloride      S7C1CN No. 65
Symmetry   C„v Symmetry number d = 1
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cm-1	cmr1	
				(Cas)	(Liquid)	
tr+	Vl	CN stretch.............	2215 A	2215.3 VS	2206 (10)	
IT		Bend..................	378 A	380 S	394 (3)	RP [2].
	vz	CC1 stretch...........	736 C		730 (5)	FR (2ks) [2].
						
References
See No. 64.
42
Molecule:      Cyanogen bromide     79BrCN No. 66
Symmetry   CMV Symmetry number a = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
tr+	VI	CN stretch.............	2198 A	2198.3	2191	
TT	V2	Bend..................	342 A	341.5	357	RP [2].
<T+	V3	CBr stretch.............	575 C	575	568	
References
[1] IR.E. W. 0. Freitag and E. R. Nixon, J. Chem. Phys. 24, 109 (1956), and references cited there. [2] IR. A. G. Maki and C. T. Gott, J. Chem. Phys. 36, 2282 (1962).
[3] IR. A. G. Maki, J. Chem. Phys. 38, 1261 (1963).
Molecule:      Cyanogen bromide      81BrCN No. 67
Symmetry   Cxv Symmetry iiumljer 0 = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
		CN stretch.............		(Gas)	(Liquid)	
a+	v-i		2198 A	2198.3	2191	
T	V2	Bend..................	342 A	341.5	357	RP [2].
	v%	CBr stretch.............	575 C	575	568	
References See No. 66.
43
Molecule:      Formaldehyde      H2CO No. 68
Symmetry   C2v Symmetry number 6 = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm"1	
				(Gas)	(Gas)	
ai		CH2 s-stretch...........	2783 A	2782.5 S	2781.6 S	
		CO stretch......... ...	1746 A	1746.1 VS	1742.3 W	
	v%	CH2 scis................	1500 A	1500.1 S	1499.7 M	
	Vi	CH2 a-stretch...........	2843 A	2843.1 VS	2866 W	
	Vi	CH2 rock............                  .. .	1249 A	1249.1 S		
h	"a	CH2 wag...........	1167 A	1167.3 S		
References
[1] R. D. W. Davidson, B. P. Stoicheff, and H. J. Bernstein, J. Chem. Phys. 22, 289 (1954).
[2] IR. H. H. Blau, Jr. and H. H. Nielsen, J. Mol. Spectrosc. 1, 124 (1957).
[3] IR. K. B. Harvey and J. F. Ogilvie, Can. J. Chem. 40, 85 (1962).
[4] IR.Th. T. Nakagawa, H. Kashiwagi, H. Kurihara, and Y. Morino, J. Mol. Spectrosc., 31, 436 (1969).
Molecule:      Formaldehyde-di      HDCO No. 69
Symmetry   Cs Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cm.-1	
				(Gas)	(Gas)	
a'	Vl	CH stretch.............	2844 D	2844.1 S	2846.2 S	FR (vs + v,).
	v3	CD stretch........ .	2121 T)	2120.7 S	2120.3 S	FR (2*6,2vi).
	Vi	CO stretch.............	1723 A	1723.4VS	1723.2 VS	
	V4		1400 B	1400.0 S	1397.4 M	
	Vi	CHD rock..............	1041 D	1041 S		
a"	"6	CTTOwag	1074 C	1074 S		
Reference
[1] IR.R.      D. W. Davidson, B. P. Stoicheff, and H. J. Bernstein, J. Chem. Phys. 22, 289 (1954).
44
lylolecule:      Formaldehyde-d2 D2C0
Symmetry   C2v Symmetry number d = 2
No. 70
Sym.
species
ai
61
62
No.
Kl
"2 Vi Vi Vi
ve
Approximate type of mode
CD2 s-stretch CO stretch. . ,
CD 2 scis.....
CD2 a-stretch CD2 rock.... CD2 wag....
Selected value of frequency
2056 D 1700 B 1106 C 2160 C 990 C 938 E
Infrared
cm-1 (Gas) 2056.4 S 1700 VS 1106.0 S 2160.3 VS 990.2 S 938 S
Raman
cm~
Comments
FR (2v3).
Reference
1] IR.     E. S. Ebers and H. H. Nielsen, J. Chem. Phys. 6, 311 (1938).
Molecule: Methane Symmetry Ta
CH4
Symmetry number d = 12
No. 71
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Gas)	
01	V\		2917 A	ia	2917.0	
e	V2		1534 A	ia, *1533	1533.6	
h	VI	Deg. stretch............	3019 A	3018.9	3019.5	
	Vi	Deg. deform............	1306 C	1306.2		
" Observed in the infrared through Coriolis interaction with n [5]. References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. H. C. Allen, Jr., and E. K. Plyler, J. Chem. Phys. 26, 972 (1957).
[3] R. M. A. Thomas and H. L. Welsh, Can. J. Phys. 38, 1291 (1960).
[4] R. J. Herranz and B. P. Stoicheff, J. Mol. Spectrosc. 10, 448 (1963).
[5] IR. J. Herranz, J. Morcillo, and A. Gomez, jt Mol. Spectrosc. 19, 266 (1966).
45
Molecule:      Methane-di      CH-J) No. 72
Symmetry   C3v Symmetry number <J = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vl V2 "3 Vi Ví vt	CH3 s-stretch...........	2945 E 2200 A 1300 C 3017 B 1471 C 1155 C	cm"1 (Gas) /2973 M \2914 M 2200.0 M 1300 M 3016.9 S 1471 W 1155 M	cmr1 (Gas) \..........	FR (2vt).
		CD stretch.............			J 1306 1156	
		CH3 s-deform...........				
		CH3 d-stretch...........				
		CH3 d-deform CH3 rock...............				
						
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-euces cited th.ere«
121 IR. J. K. Wilmhurst and H. J. Bernstein. Can. I. Chem. 35, 226 (1957).
[3] IR. H. C. Allen, and E. K. Plyler, J. Res. NBS 63, 145 (1959).
[4] IR. L. H. Jones, J. Mol. Spectrosc. 4, 86 (1960).
Molecule:      Methane-d2     CH2D2 No. 73
Symmetry   C2v Symmetry number 6 = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Gas)	
ai	Vl	CH2 s-stretch...........	2974 C	2976 M	2974	
	V2	CD2 s-stretch...........	2202 C	2202 W		
	Ví	CH2 scis................	1436 C	1436 W		
	VI		1033 C	1033 S	1034	
a2	Vl,	CH2 twist..............	1333 C	ia, a1329 W	1333	
61	v$	CH2 a-stretch...........	3013 C	3013 S		
	Vl	CH2 rock...............	1090 C	1090 S	1090	
	V8	GD2 a-stretch...........	2234 C	2234 M		
	V9		1234 C	1234 M		
a Observed in the infrared through Coriolis interaction with 1/9. References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and references cited there.
[2] IR. J. K. Wilmshurst and H. J. Bernstein, Can. J. Chem. 35, 226 (1957).
46
Molecule:      Methane-d3 CHD3
Symmetry   C3t Symmetry number <5 = 3
No. 74
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cm"1	
				(Gas)	(Gas)	
ai		CH stretch.............	2993 C	2993 M		
		CD 3 s-stretch...........	2142 C	2142 M	2141	
	v%	CD3 s-deform...........	1003 C	1003 M		
e	Vl	CDs d-stretch...........	2263 C	2263 M	2269	
	Vb	CD 3 rock...............	1291 C	1291 M	1299	
	ve	CD3 il-ilrfrirni...........	1036 C.	1036 S	104,6	
References
See No. 73.
Molecule:      Methane-d4      CD4 No. 75
Symmetry   Td Symmetry number d = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Gas)	
	VI	Sym. stretch............	2109 B	ia	2108.9	
e	VI	Deg. deform............	1092 B	ia, a1092	1091.9	
h	V3	Deg. stretch............	2259 A	2259.3	2259.3	
	Vi	Deg. deform............	996 B	996.0		
1 Observed in the infrared through Coriolis interaction with vi [5].
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, JNew York, 1945), and references cited there.
[2] IR. H. M. Kaylor and A. H. Nielsen, J. Chem. Phys. 23, 2139 (1955).
[3] R. G. C. Shepherd and H. L. Welsh, J. Mol. Spectrosc. 1, 277 (1957).
[4] R. R. A. Olafson, M. A. Thomas, and H. L. Welsh, Can. J. Phys. 39, 419 (1961).
[5] IR. H. Herranz, J. Morcillo, and A. Gomez, J. Mol. Spectrosc. 19, 266 (1966).
47
Molecule:      Carbon tetrafluoride CF4
Symmetry   Td Symmetry number d = 12
No. 76
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm-1	
				(Gas)	(Gas)	
ai	Vl	Sym. stretch............	909 B	ia	908.5 S	
e		Deg. deform............	435 B	ia	435.0 S	
h	V3	Deg. stretch............	1281 D	1282.6 VS	1283.0 W	FR (2vi).
				1260.9 VW	1263 VW	
	Vi	Deg. deform............	632 B	631.73 VS	631.2 S	
References
[1] R. D. M. Yost, E. N. Lassettre, and S. T. Gross, J. Chem. Phys. 4, 325 (1936).
[2] IR. C. R. Baeley, J. B. Hale, and H. w*. Thompson, Proc. Roy. Soc. (London), Ser. A, 167, 555 (1938).
[3] IR.Th. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.
[4] IR. P. J. H. Woltz and A. H. Nielsen, J. Chem. Phys. 20, 307 (1952).
[5] IR.Th. W. F. Edgell and R. E. Movnihan, J. Chem. Phys. 27, 155 (1957).
[6] R. B. Monostri and A. Weber,'j. Chem. Phys. 33, 1867 (1960).
[7] IR. S. Abramowitz and R. Bauman, Spectrochim. Acta 17, 127 (1961).
[8] IR. A. Maki, E. K. Plyler, and R. Thibault, J. Chem. Phys. 37, 1899 (1962).
[9] IR. S. Abramowitz and R. Bauman, J. Chem. Phys. 39, 2757 (1963).
[10] IR. A. A. Chalmers and D. C. McKean, Spectrochim. Acta 22, 251 (1966).
Molecule:      Carbon tetrachloride CC14
Symmetry   Td Symmetry number d = 12
No. 77
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm~l	
				(Gas)	(Liquid)	
Ol	Vl	Sym. stretch............	459 C	ia	458.7 (10) p	
e	V2		217 C	ia	217.0 (7) dp	
U	VS	Deg. stretch............	776 E	/ 789 VS	790.4 (4) dp	1FR (vi + vi).
				\ 768 VS	761.7 (4) dp	J
	Vi	Deg. deform............	314 C	309.9 W	313.5 (9) dp	
				(liquid)		
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).
[3] IR. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).
[4] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP2245.
.51 IR. H. Yoshinaga. J. Chem. Phys. 23, 2206 (1955).
6] R. D. A. Long, D. C. Milner, and A. G. Thomas, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
7] R. M. Ito, Spectrochim. Acta 21, 731 (1965).
48
Molecule:     Carbon tetrabromide     CBr4 No. 78
Symmetry   Td Symmetry number d = 12
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e h	"i f2 vz Vi	Deg. deform............ Deg. deform............	267 C 122 C 672 C 182 C	cmr1 (Liquid) ia ia 672 VS	cm-1 (Benzene soln.) 267 (7) p 122 (10) dp 671 (1) dp 182 (4) dp	
References
[1] IR.K.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. A. G. Meister, S. E. Roseer, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).
[3] IR.R.     E. K. Plyler, W. H. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.
[4] R. D. A. Long, D. C. Milner, and A. G. Thomas, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
Molecule:      Carbon tetraiodide      CI4 No. 79
Symmetry   Td Symmetry number <j = 12
Sym. species	No.	Approximate type of mode	'■ Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Solid)	(Solid)	
ai	V\		178 D	ia	178 (10)	
e	V2	Deg. deform............	90 D	ia	90 (4)	
/»	Vl	Deg. stretch............	555 D	555 VS		
	Vi	Deg. deform............	125 E	a/123 W	J  123 (5)	
				{127 W		
" Crystal field aplilliiig.
Reference
[1] IR.R.     H. Stammreich, Y. Tovares, and D. Bassi, Spectrochim. Acta 17, 661 (1961).
49
Molecule:       Methylfmoride CH3F
Symmetry   C3v Symmetry number <J = 3
No. 80
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
v\
V2
Ví
ve
CH3 s-stretch.
CH3 s-deform. CF stretch... CH3 d-stretch CH3 d-deform CH3 rock
2930 E
1464 A 1049 A 3006 A 1467 A 1182 A
cm 1 (Gas) J2964 VS \2863 S 1464 S 1048.6 S 3005.8 S 1466.5 M 1182.4 M
FR (2i»B).
References
[1] IR.      K. P. Yates and H. H. Nielsen, Phys. Rev. 71, 349 (1947).
[2] IR.      J. Pickworth and H. W. Thompson, Proc. Roy. Soe. (London), Ser. A, 222, 443 (1954). [3] IR.      F. A. Anderson, B. Bak, and S. Brodersen, J. Chem. Phys. 24, 989 (1956). [4] IR.       W. L. Smith a.id I. M. Mills, J. Mol. Speexrosc. 11, 11 (1963).
[5] IR.      E. "W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 290, 490 (1966).
Molecule:      Methylfluoride-d3      CDSF No. 81
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	V\ Vi vz Vi v& Vi	CD 3 s-stretch...........	2110 E 1136 A 991 A 2258 A 1072 A 903 A	cmr1 (Gas) / 2090 \ 2150 1136 991 2258 1072 903	cmr1 \...........	FR (2„6).
		CD3 s-deform........... CF stretch.............. CD 3 d-stretch........... CD3 d-deform...........			/	
References
[1] IR.      J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954). [2] IR.       W. F. Edgoll and L. Parta, J. Amer. Chcm. Soc. 78, 2358 (1956).
[3] IR.      E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 290, 490 (1966).
50
Molecule:     Methylchloride     CH3C1 No. 82
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
ai	Vl	CH3 s-stretch...........	2937 E	/2967.78 M	2955 VS, p	1FR (2,6).
				12879.28 M	2861 M	J
	V2	CH3 s-deform...........	1355 A	1354.9 S	1370 VW, p	
	v%	CC1 stretch.............	732 A	732.1 S	709 VS, p	
e	Vi	CH3 d-stretch...........	3039 B	/3039.31 S	|3036 M, dp	FR (3».) [6, 8].
				13042.75 S		
	Vb	CH3 d-deform...........	1452 A	1452.1 M	1446 W, dp	
		CH3 rock...............	1017 A	1017.3 M	1016 W, dp	
References
[1] R. J. Wagner, Z. Phys. Chem. B40, 439 (1938).
[2] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).
[3] IR. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1964).
[4] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[5] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 669 (1966).
[6] IR. A. G. Maki and R. Thibault, J. Chem. Phys. 48, 2163 (1968).
[7] IR. M. Morillon-Chapey and G. Graner, J. Mol. Spectrosc. 31, 155 (1969).
[8] IR. M. Morillon-Chapey, Ph.D. Thesis (University of Paris, 1970).
Molecule:      Mcthylchloridc-d;,       CDsCl No. 83
Symmetry   Cz-, Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
ai	Vl	CD 3 s-stretch...........	2160 A	2160.28S		
	vz	CD s 6-deform...........	1029 A	1028.7 S		
	Vi		701 A	701.4 S		
e	Vi	CDs d-stretch...........	2283 A	2283.3 S		
	Vi	CD 3 d-deform...........	1060 A	1059.9 M		
	V6		768 A	767.6 M		
References
[1] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London) Ser. A, 222, 443 (1954).
[2] IR. W. T. King, I. M. Mills, and B. L. Crawford, Jr., J. Chem. Phys. 27, 455 (1964).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 659 (1966).
[5] IR. C. Alamichel, C. R. B268, 483 (1969).
51
Molecule:     Methylbromide CH.Br
Symmetry   C3v Symmetry number <j = 3
No. 84
Sym. species	No.	Approximate type of mode		Selected value of frequency	Infrared	Raman	Comments
					cmr1	cmr1	
					(Gas)	(Liquid)	
a\	Vl	CH 3	s-stretch...........	2935 E	J2972 M	2972 VS	\FR (2«.B).
					\2862.1 M	2862 W	/
	"2	CH3	s-deform...........	1306 A	1305.9 S	1309 W	
	Vl	CBr	stretch.............	611 A	611.1 S	609 S	
e	Vi	CH3	d-stretch...........	3056 A	3056.35 S	3068 VS	
	Vi	CH3	d-deform...........	1443 A	1442.7 M	1456 M	
	Vi	CH 3	rock...............	955 A	954.7 M	956 W	
References
[1] R. H. L. Welsh, M. F. Crawford. T. R. Thomas, and G. R. Love, Can. J. Phys. 30, 577 (1952).
[2] IR. H. B. Weissman, R. B. Bernstein, S. E. Rosser, A. G. Meister, and F. F. Cleveland. J. Chem. Phys. 23, 544 (1955).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, Bull. Chem. Soc. Japan 38, 459 (1965).
[5] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 647 (1966).
[6] IR. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 20, 352 (1966).
Molecule:      Methylbromide-d3      CD.,Br No. 85
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm-1	
				(Gas)		
ai	Vl	CD3 s-stretch...........	2160 A	2159.8 VS		
	V2	CD3 s-deform...........	992 A	992.0 VS		
	Vi	CBr stretch.............	577 A	576.7 S		
e	Vi	CD3 d-stretch...........	2297 A	2297.3 M		
	Vi	CD s d-deform...........	1056 A	1055.6 S		
	ve	CD3 rock...............	713 A	713.0 M		
References
1] IR. H. B. Weissman, R. B. Bernstein, S. E. Roser, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 23, 544 (1955). 2] IR.       Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
3] IR.      E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 639 (1966).
52
Molecule:       Mftthylindide CTTJ
Symmetry   C3T Symmetry number 6 = 3
No. 86
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	VI V2 Vi Vi Vi V6	CH3 s-stretch...........	2933 E 1252 A 533 A 3060 A 1436 C 882 A	cm"1 (Gas) J2969.8 M \2861.0 M 1251.5 S 532.8 S 3060.06 S 1435.5 M 882.4 M	cm~l \...........	FR (2v,). FR (Vi + vs).
		CH3 s-deform........... CI stretch.............. CH3 d-stretch........... CH3 d-deform..........			)	
		CH3 rock...............				
References
[1] Th. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1957).
[2] IR. E. W. Jones and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 288, 50 (1965).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, J. Mol. Spectrosc. 22, 34 (1967).
[5] IR. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 23, 302 (1967).
Molecule:      Methyliodide-d3      CD3I No. 87
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ax e	Vl V2 Vl Vi Vi Vi	CD 3 s-stretch...........	2130 E 951 A 501 A 2298 A 1049 A 656 A	cm~l (Gas) /   2155.1 \ 2081.0 950.7 501.4 2298 1049.3 655.9	cm-1 1.....	FR (2*).
		CD3 s-deform........... CI stretch.............. CD 3 d-stretch........... CD3 d-deform........... CD 3 rock...............			)	
References ,
[1] Th. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1957).
[2] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 288, 39 (1965).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. R. W. Peterson and T. H. Edwards, J. Mol. Spectrosc. 38, 1 (1971).
53
Molecule:      Trifluoromethane      CHF3 No. 88
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	Vl Vi vz Vi Vi va	CH stretch............. CF3 s-stretch............ CF3 s-deform........... CH bend............... CF3 d-stretch........... CF3 d-deform...........	3036 C 1117 C 700 C 1372 C 1152 C 507 C	cm-1 (Gas) 3036 S 700 M 1372 M 1152 VS 507 M	cmr1 (Liquid) 3062 S. p 1117 VS, p 697 S, p 1376 S, dp 1160 W, dp 508 VS, dp	
References
[1] IR.      H. J. Bernstein and G. Herzberg. J. Chem. Phys. 16, 30 (1948).
[2] R.       D. H. Rank, E. R. Shull, and E. L. Pace, J. Chem. Phys. 18, 885 (1950).
[31 IR.      E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951).
Molecule:      Trichloroinethane      CHC13 No. 89
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Gas)	(Gas)	
ai	Vl	CH stretch.............	3034 B	3034.1 M	3030 W	
	V2	CC13 s-stretch...........	680 B	680 S	672 S	
	V3	CC13 s-deform...........	363 C	366	363 M	
				(liquid)		
e	Vi	CH bend...............	1220 B	1219.7 VS	1217 W	
	Vb	CC13 d-stretch...........	774 B	774.0 VS	760 W	
	V6	CC13 d-deform..........	261 B	260	261 W	
				(liquid)		
References
[1] R. J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10, 81 (1942).
[2] IR.R. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).
[3] IR. T. G. Gibian and D. S. Mckinney, J. Amer. Chem. Soc. 73, 1431 (1951).
[4] IR. A. E. Stanevich and N. G. Yaroslavskii, Opt. Spectrosc. 9, 31 (1961).
[5] IR. I. Suzuki, unpublished.
54
Molecule:     Trichloromethane-di     CDC13 No. 90
Symmetry   C3v Symmetry number <S = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				COT-1	cmr1	
				(Gas)	(Liquid)	
Ol	Vl	CD stretch.............	2266 C	2266 W	2255 (2) p	
	V2		659 B	658.5 S	649 (7) p	
	vz	CCI3 s-deform...........	369 C	366 W	369 (9) p	
				(liquid)		
e	Vi	CD bend...............	914 B	913.9 VS	908 (1) dp	
	Vi	CCI3 d-stretch..........	749 B	748.5 VS	735 (2) dp	
	vs	CCI3 d-deform..........	262 C	262 W	262 (10) dp	
				(liquid)		
References
[1] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).
[2] IR.R. V. R. Madigan, F. F. Cleveland, W. M. Boyer, and R. B. Bernstein, J. Chem. Phys. 18, 1081 (1950).
[3] IR. R. B. Bernstein, A. G. Gordus. and F. F. Cleveland. J. Chem. Phys. 20, 1979 (1952).
[4] IR. I. Suzuki, unpublished.
Molecule:      Tribromometbane      CHBrä No. 91
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
a\ e	V\ Vi Vi Vi "5 ve	CH stretch.............	3042 B 541 B 222 C 1149 B 669 B 155 C	cm"1 (Gas) 3042 M 541 M	cmr1 (Liquid) 3017 (6) p 540 (4) p 222 (10) p 1143 (2) dp 655 (2) dp 155 (5) dp	
		CBr3 s-stretch...........				
		CBr3 s-deform..........				
		CH bend...............		1149 VS 669 VS		
						
		CBr d-deform...........				
						
References
[1] IR.R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).
[2] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951).
[3] IR. M. T. Forel, J. P. Leicknam, and M. L. Josien, J. Chim. Phys. 57, 1103 (1960).
[4] IR. L. P. Lindsay and P. N. Schatz, Spectrochim. Acta 20, 1421 (1964).
55
Molecule:     Tribromomethane-d!      CDBr3 No. 92
Symmetry   C3v Symmetry number <$ = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
Ol e	V\ VI Vi Vi Vi ve	CD stretch.............	2251 C 521 C 222 C 850 D 632 C 153 C	cmr1 (Liquid) 2251 M 521 M	cmr1 (Liquid) 2247 (4) 519.3 (7) 221.6 (10) 856.5 (3) 840 (3) 628.5 (5) 153.4 (8)	jFR (vs + Vh).
		CBr3 s-stretch...........				
		CBr3 s-deform..........				
		CD bend...........____		/   858 VS \   844 VS 632 VS		
		CBr3 d-stretch..........				
		CBr3 d-deform..........				
						
References
[1] K.       A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950). [2] IR.      M. T. Forel, J. P. Leicknam, and M. L. Josien, J. Chim. Phys. 57, 1103 (1960). [s] IR.      I. Suzuki, unpublished.
Molecule:      Bromotrichloromethane      CBrCl3 No. 93
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
ai e	V\ V2 V3 Vi Vb ve,	CC13 s-stretch...........	716 C 422 C 247 C 775 C 295 C 193 C	cm-1 (Liquid) 719 VS 420 W	cmr1 (Liquid) 716.3 (2) p 422.3 (10) p 247.3 (5) p 775.3 (1) dp 295.0 (3) dp 193.3 (4) dp	
		CBr stretch.............				
		CCls s-deform...........				
		CCls d-stretch..........		773 VS 294 W		
		CBr bend..............				
		CC13 d-deform..........				
						
References
1] R.       J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950). 2] IR.      J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951). 3] IR.      E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.
56
Molecule:     Tribromochloromethane      CBr3Cl No. 94
Symmetry   C3V Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
Ol e	Vl Vl V3 Vi Vi ve	CBr3 s-stretch.......... CBr3 s-deform. . .,...... CBr3 d-stretch.......... CC1 bend.                  . . .	747 C 329 C 210 C 675 C 211 E 141 C	cm"1 (CS2, C7H14 soln.) ■   747 S (CS2 soln.) 329 W (C7H14 soln.) 675 S (CS2 soln.)	cm-1 (C6Ü6, CCI4 soln.) 748 (1) 326 (10) p 210 (10) p 677 (4) dp	CF [1].
		CD 13 d-defurm..........		.......... . j 141 (7) dp		
References
[1] IR.R.      A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950). [2] IR. E. K. Plyler, W. H. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.
[3] R. M. L. Delwaulle, M. B. Buisset, and M. Delhaye, J. Amer. Chem. Soc. 74, 5768 (1952).
[4] R. R. H. Krupp, S. M. Ferogle, and A. Weber, J. Chem. Phys. 24, 355 (1956).
Molecule:     Dichloromethane     CH2C12 No. 95
Symmetry   C2v Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Gas)	
d	Vl	CH2 s-stretch............	2999 B	2999 M	2996   S, p	
	V2	CH 2 scis................	1467 C	1467 W	1430.1 W, p	
	V3	CC12 s-stretch...........	717 B	717 M	713    S, p	
	Vi	CO2 scis...............	282 B	284	281.5 M, p	
		CH2 twist..............		(liquid)		
a2	VS		1153 B	aia	1153 VW	
bi	ve	CH2 a-stretch...........	3040 B	3045	3040   S, dp	
		CH2 rock...............		(liquid)		
	Vl		898 B	897.7 M	893 VW	
	v&		1268 B	1268 S	1265	
					(liquid)	
	"9	CC12 a-stretch...........	758 B	758 VS		
»In the spectrum of liquid CH2CI2, a weak band is found at 1156 cm-1, which may be assigned to Pt.
References
[1] R. H. L. Welsh, M. F. Crawford, T. R. Thomas, and C. R. Love, Can. J. Phys. 30, 577 (1952).
[2] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc. 8, 222 (1962).
13] IR.R.      F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).
57
Molecule:      Dichloromethane-di      CHDC12 No. 96
Symmetry   Cs Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm-1	
				(Gas)	(Liquid)	
a'	Vl	CH stretch.............	3024 B	3024	3019 M, p	
	V2	CD stretch.............	2249 B	2249	2246 M, p	
	v%	CH bend...............	1282 B	1282	1276 VW	
	Vi	CD bend...............	778 C	778	779 W, p	
				(liquid)		
	Ví	CC12 s-stretch...........	692 B	692	682 S, p	
	v§	CC12 scis...............	283 B		283 M, p	
a"	VI	CH bend...............	1223 A	1222.9	1221 VW	
	vs	CD bend...............	890 A	889.8	886 VW	
	Vs	CC12 a-slreloh...........	738 B	738	725 W, dp	
References
[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc, 8, 222 (1962).
[2] IR.R.      F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).
Molecule:     Dichloromethane-d2 CD2C12
Symmetry   C2v Symmetry number d = 2
No. 97
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Ra
Comments
a2 bi
Vl
Vl
vs
Vi Ví V(,
Vl VS V9
CD2 s-stretch.
CD2 scis......
CC12 s-stretch,
CC12 scis.....
CD2 twist. . . . CD2 a-stretch.
CD2 rock.....
CD2 wag.....
CC12 a-stretch
2205 B 1052 D 687 B 282 C 826 C 2304 C
a712 D 957 B 727 B
cm 1 (Gas) 2205 W
687 M
ía 2304 (liquid)
cm (Liquid) 2198 M, p 1052 VW, p 677 VS, p 282 S, p 826 VW 2304 VW
957 VS 727 VS
OV (,,).
716 W
a Calculated from product rule [1].
References
[1] ir. Í21 IR.R.
T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc. 8, 222 (1962).
F. E. Palma. E. A. Piotrowski. S. Sundaram. and F. F. Cleveland. I. Mol. Spectrosc. 13, 119 (1964).
58
Molecule:     Dibromomethane     CH2Br2 No. 98
Symmetry   C2v Symmetry number 6" — 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cmr1	
				(Gas)	(Gas)	
ai	VI	CH2 s-stretch...........	3009 C	3009 W	3008 (1)	
	V2	CH2 scis................	1382 C	1382 W	1402 (0)	
	Vi	CBr2 s-stretch...........	588 C	588 M	584 (10)	
	Vi	CBr2 scis.............	169 C		169 (10)	
02	vs	CH2 twist..............	1095 D	ia	a1095	
bi	v&	CH2 a-stretch...........	3073 B	3073 VW	a3064	
	V7	CH2 rock...............	812 B	812 M	"813	
	v%	CH2 wag...............	1195 B	1195 VS	"1194	
	v$	CBr a-stretch...........	653 B	653 VS	640 (0)	
a Liquid. References
[1] H. J. Wagner, Z. Phys. Chem. B45, 69 (1939).
[2] R. M. L. Delwaulle and F. Francois, J. Phys. Radium 7, 15 (1946).
[3] IR. E. K. Plyler, W. A. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950) RP2097.
[4] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).
Molecule:      Dibromomethane-di CHDBr2 Symmetry   Cs Symmetry number d
No. 99
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi
VI
Vi Vi Vi Vf, VI Vs Vs
CH stretch. . . CD stretch. . .
CH bend.....
CD bend.....
CBr2 s-stretch.
CBr2 scis.....
CH bend.....
CD bend.....
CBr2 a-stretch
	cm 1
	(Gas)
3040 C	3040 W
2249 D	2249 W
	(liquid)
1220 C	701 W
701 C	1220 W
565 C	565 VW
172 D	
1154 B	1154 VS
838 B	838 VS
632 B	632 VS
cm 1 (Liquid) 3028 VW, p 2245 W, p
1239 W, p 702 M, p 561 S, p 172 VS, p
835 VW,dp 623 W, dp
References
[1] IR.R.      R. S. Dennen, E. A. Piotrowski. and F. F. Cleveland. J. Chem. Phys. 49. 4385 (1968).
59
Molecule:      Dibromomethane-d2 CD2Br2
Symmetry   C2v Symmetry number d = 2
No. 100
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
o2
Ví
ve vi v%
Vi
CD2 s-stretch . CD 2 SCÍS......
CBr2 s-stretch
CBrs ßcis.....
CD2 twist. . . . CD 2 a-stretch.
CD 2 rock.....
CD2 wag.....
CBr2 a-stretch
2214 C 1026 D
559 C 172 D 782 D 2324 C 625 B 907 B 608 C
cmr1 (Gas) 2214 W 1026 (liquid) 559 M
ia
2324 W 625 VS 907 VS 608
(liquid)
cmr1 (Liquid) 2195 M, p 1028 W, p
551 S, p 172 VS, p 782 W, p 2313 VW, dp 636 VW 902 W, dp 612 M, dp
References
[1] R. B. Trumpy, Z. Phys. 100, 250 (1936).
[2] IR.R.      R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).
Molecule:       DibromodicnlornmelbaTie CRraClü Symmetry   C2v Symmetry number 6 = 2
No. 101
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Oi	V\
	Ví
	V3
	Vi
O2	VS
	Vs
	VI
62	VS
	VS
CC12 s-stretch.
CBr2 s-stretnh
CO2 scis.....
CBr2 scis.....
CC12 twist.. . . CRr2 a-stretch
CC12 wag.....
CC12 a-stretch CC12 rock. . . .
733 C 3R0 C. 242 C 154 175 683 229 768 262
(Liquid) 733 VS 377 W
c c c, c c c
ia 683 VS
768 VS
cm 1 (Liquid) 734 (1) p SRO (10) 242 (6) 154 (4) 175 (2) 684 (3) 229 (2) 771 (0) 262 (1)
P P P dp
dp
dp dp dp
References
[l] IR. [2] IR.R.
E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.
A. Davis, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 20, 454 (1952).
60
Molecule:      Bromochloromethane      CH2BrCl No. 102
Symmetry   Cs Symmetry number of = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
o'	V\	CH2 s-stretch...........	3003 A	3003 S	2986 M, p	
	VI	CH2 scis................	1482 E	a1482 M	1410 M, p	
	VI	CH2 wag...............	1231 B	1231 S	1229 W, p	
	Vi		744 B	744 VS	731 M, p	
	Vi	CBr stretch.............	614 B	614 S	606 S, p	
	Vi	CBrClscis ..........	229 C		229 S, p	
a"	VI	CH2 a-stretch...........	3066 B	3066 W	3055 M, dp	
	Vi		1128 C	1128 W	1130 W	
				(liquid)		
	V9	CH2 rock...............	852 B	852 W	848 "W	
a The corresponding frequency in the liquid state is found at 1407 cm-1. This band may be assigned to the overtone of the CC1 stretching vibration.
References
[1] IR. E. K. Plyler, W. A. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.
[2] IR.R.      A. Weber, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 21, 930 (1953).
[3] IR.R.      A. N. Tanaka, K. V. Narasimham, A. G. Meister, J. M. Dowling, F. F. Cleveland, S. Sundaram, E. A. Piotrowski,
R. B. Bernstein, and S. I. Miller, J. Mol. Spectrosc. 15, 319 (1965). [4] IR. I. Suzuki, unpublished.
Molecule:      Bromochloromethane-di      CHDBrCl No. 103
Symmetry   Ci Symmetry number d = 1
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cm"1	cmr1	
				(Gas)	(Liquid)	
a	Vl	CH stretch.............	3031 C	3031 S	3024 S, p	
		CD stretch.............		(liquid)		
	Vi		2252 C	2252 M	2246 S,p	
		CH bend...............		(liquid)		
	Vi		1262 C	1262 S	1264 W, p	
		CH Lend...............		(liquid)		
	Vi		1188 B	1188 M	1179 W. p	
	Vi	CD bend...............	868 B	868 M	867 W	
	Vi	CD bend...............	746 B	746 W	743 W	
	Vl	CC1 stretch.............	711 B	711 S	707 M, p	
	vs	CBr stretch.............	607 C	607 W	586 S. p	
	vs	CBrCl scis............	228 C		228 S, p	
						
Reference
[1] IR.R.      A. N. Tanaka, K. V. Narasimham, A. G. Meister, J. M. Dowling, F. F. Cleveland, S. Sundaram, E. A. Piotrowski, R. B. Bernstein, and S. I. Miller, J. Mol. Spectrosc. 15, 319 (1965).
61
Molecule:      Bromochloromethane-d2 CD2BrCl Symmetry   Cs Symmetry number d = 1
No. 104
Sym. species
No.
»1
Ví V4 Vt, V(, Vl
vg
v«,
Approximate type of mode
CD2 s-stretch.
CD2 scis......
CD2 wag.....
CC1 stretch. . CBr stretch.. CBrCl scis... CD2 a-stretch
CD2 twist. . . CD2 rock... .
Selected value of frequency
2208 B 1050 B 936 B 717 B 582 B 226 C 2305 C
811 B 667 C
Infrared
cm 1 (Gas) 2208 S 1050 W 936 S 717 S 582 S
2302 S (liquid) 811 W 668 W (liquid)
Raman
cm 1 (Liquid) 2196 M, p 1042 M, p 922 W, p 702 M, p 574 S, p 226 S, p 2305 W, dp
809 W, dp 667 W, dp
Comments
Reference See No. 103.
Molecule:      Formic acid HCOOH
Symmetry   Cs Symmetry number d = 1
No. 105
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				em-1	cm-1	
				(Gas)		
a'	n	OH stretch.............	3570 D	3570 M		
		CH stretch.............	2943 C	2942.8 M		
			1770 C	1770 VS		
	Vi	CH bend...............	1387 C	1387 VW		
	n	OH bend...............	1229 C	1229 W		
		C—O stretch...........	1105 C	1105.3 S		
		OCO deform............	625 C	625 M		
a"		CH bend...............	1033 C	1033 W		
		Torsion................	638 C	638 S		
References
[1] IR. V. Z. Williams, J. Chem. Phys. 15, 232, 243 (1947).
[2] IR. L. M. Sverdlov, Dokl. Akad. Nauk SSSR 91, 503 (1953).
[3] IR. W. J. OrvUle-Thomas. ReBearoh 9, S15 (1956).
[4] IR. J. K. Wilmshurst, J. Chem. Phvs. 25, 478 (1956).
[5] IR.Th. R. C. Millikan and K. S. Pitzer, J. Chem. Phys. 27, 1305 (1957).
[6] IR.Th. T. Miyazawa and K. S. Pitzer, J. Chem. Phys. 30, 1076 (1959).
[7] Th. K. Nakamoto and S. Kishida, J. Chem. Phys. 41, 1554 (1964).
62
Molecule:      Formic acid-ds      nCOOD No. 106
Symmetry   CB Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm*1	cmr1	
				(Gas)		
a'	Vl	OD stretch.............	2632 C	2632 W		
	Vi	CD stretch.............	2232 C	2231.8 M		
	Vi	C = 0 stretch...........	1742 C	1742 VS		
	Vi	CD bend...............	945 C	945 M		
	Vi	OD bend...............	1040 C	1040 W		
	ve	C — 0 stretch...........	1171 C	1171.3 S		
	V7	OCO deform............	558 C	558 W		
a"	vg	CD bend...............	873 C	873 W		
	V9	Torsion................	491 C	491 W		
References
See No. 105.
Molecule: Methanol Symmetry CB
CH3OH (gas) Symmetry number d
No. 107
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Vl Vi Vi Vi Vi ^6
VI Vi Vi Vit,
VII
vn
OH stretch. . . CH3 d-stretch CHs s-stretch. CH3 d-deform CH3 s-deform.
OH bend.....
CH3 rock.....
CO stretch. . . CHs d-stretch CH3 d-deform CH3 rock.....
Torsion......
3681 A 3000 C 2844 A 1477 B 1455 A 1345 B 1060 D 1033 A 2960 C 1477 B 1165 C
/ 295 (A) \   200 (E)
cm-1 (Gas) 3681M 3000 M 2844 S 1477 M 1455 M 1345 S 1060 W 1033 VS 2960 S 1477 M
cm-1
(Gas)
1032 (2) 2955 (4)
80~300
1165 (1) (liquid)
OV (vw)
ov « OV (ví)
MW:a 295 (A) 200 (E)
a The value of vu is undefined because of the large coupling between internal and overall rotations. The MW values quoted are the calculated separations between the lowest rotational levels (J = K = 0) of the ground and first excited torsional states [2,5].
References
[1] R. J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10, 81 (1942).
[2] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[3] IR. C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957).
[4] IR. M. Van Thiel, E. D. Becker, and G. C. Pimentel, J. Chem. Phys. 27, 95 (1957).
[5] IR.Th.      D. G. Burkhard and D. M. Dennison, J. Mol. Spectrosc. 3, 299 (1959). [6] Th. M. Margottin-Maelou, J. Phys. Radium 21, 634 (1960).
[7] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there.
[8] Th. G. Zerbi, J. Overend, and B. Crawford, J. Chem. Phys. 38, 122 (1963).
[9] IR.Th.      C. Tanaka and T. Shimanouchi, unpublished.
63
Molecule: Methanol Symmetry Cs
CH3OH (liquid) Symmetry number d = 1
No. 108
Sym.
species
No.
Vi VS Vi Vb VS
VI Vs Vs
via
VII
vis
Approximate type of mode
OH stretch . . .
CH 3 d-stretch CH 3 s-stretch. CH3 d-deform CH3 s-deform.
OH bend.....
CH3 rock.....
CO stretch. . . CH3 d-stretch CH3 d-deform
CH3 rock.....
Torsion.....
Selected value of frequency
3328 D
2980 2834 1480 1450 1418 1115 1030 2946 1480 1165 C 655 D
C C C C C C C C C
Infrared
(Liquid) 3328 vb
2980 M 2834 S 1480 M 1450 M 1418 M, b 1115 M 1030 VS 2946 S 1480 M
655 vb
Raman
cm 1 (Liquid) 3270 3480 2993 (3) 2834 (10) 1464 (5b)
1107 (2) 1033 (6) 2940 (9) 1464 (5b) 1165 (1)
Comments
ov Om).
OV (ví).
References
1] R. 2] R. 3] IR.R. 41 IR.Th.
S. Mizushima, Y. Morino, and G. Okamoto, Bull. Chem. Soc. Japan 11, 698 (1936).
G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecule, (Van Nostrand, New York. 1945).
M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.
C. Tanaka and T. Shimanouchi, unpublished.
Molecule:      Methanol-dx CH3OD(gas)
Symmetry   Cs Symmetry number d = 1
No. 109
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi vi v%
Vi Vf,
vs vi vs vs v 10
Vll Vt<>
OD stretch. . . CH3 d-stretch CH3 s-stretch. CH3 d-deform CH3 s-deform.
OD bend.....
CH3 rock.....
CO stretch, . . CH3 d-stretch CH 3 d-deform
CH3 rock.....
Torsion......
	cm 1
	(Gas)
2718 A	2718 M
3000 C	3000 M
2843 A	2843 S
1473 B	1473 M
1456 A	1456 M
864 A	864 S
1230 B	1230 W
1040 A	1040 VS
2960 C	2960 S
1473 B	1473 M
1160 C	1160 VW
213 E	
	
cmr
SF (r, of CH3OH). OV (*„).
SF {n of CH3OH). OV (ví).
CF [5, 6].
References
1] tr.
2] IR.
3] Th. [4] IR. '5] Th.
6] IR.Th.
G T-Ter^herg, Trtfrared and. Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957). M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there. G. Zerbi, J. Overend, and B. Crawford, Jr., J. Chem. Phys. 38, 122 (1963). C. Tanaka and T. Shimanouchi, unpublished.
64
Molecules       Methanol-«!       C.H3OD (liquid) No. 110
Symmetry   Cs Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm"1	
				(Liquid)	(Liquid)	
a'	VI	OD stretch.............	2467 D	2467 vb	2420-	
					2560	
	Vi	CHS d-stretch...........	2978 M	2978 M	2992 (3)	
	Vi	CH3 s-stretch...........	2838 C	2838 S	2834 (10)	
	Vi	CH3 d-deform...........	1469 C	1469 M	1463 (5b)	OV (v10).
	Vi	CH3 s-deform...........	1449 C	1449 M		
	ve,	OD bend...............	940 C	940 M, b	955 (1)	
	Vi		1231 C	1231 W	1226 (0)	
	vs	CO stretch.............	1038 C	1038 VS	1029 (6)	
a"	"9	CH3 d-stretch...........	2951 C	2951 S	2943 (9)	
	na	CH3 d-deform...........	1469 C	1469 M	1463 (5b)	OV (vi).
	Vll	CH3 rock...............	1163 C		1163 (1)	
	vu	Torsion................	475 D	475 vb		
References
1] R- S. Mizushima. Y. Morino. and G. Okamoto, Bull. Chem. Soc. Japan 11, 698 (1936).
2] R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, JNew York, 1945).
3] IR.R. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.
[4] IR.Th. C. Tanaka and T. Shimanouchi, unpublished.
Molecule:      Methanol-d3      CD8OH (gas) No. Ill
Symmetry   Cs Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
a'	Vl	OH stretch.............	3690 D	3690 S		
	Vi	CD 3 d-stretch...........	2260 E	2260 M, sh		
	Vi	CD3 s-stretch...........	2077 C	2077 S		
	Vi	CD3 d-deform...........	1047 D	1047 W		
	vs	CDS s-deform...........	1134 C	1134 VS		
	ve	OH bend...............	1297 C	1297 VS		
	Vi	CD 3 rock...............	858 C	858 M		
	vs	CO stretch.............	988 C	988 VS		
a"	vs	CD 3 d-stretch...........	2235 D	2235 S		
	via	CD3 d-deform..........	1075 C	1075 W		
	vn	CD3 rock..............	877 D	877 M		
	"12	Torsion................	256 E			CF [1, 3].
References
[1] Th. M. Margottin-Maclou, J. Phvs. Radium 21, 634 (1960).
[2] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.
[3] Th. G. Zerbi, J. Overend, and B. Crawford, Jr., J. Chem. Phys. 38, 122 (1963).
[4] Th. C. Tanaka and T. Shimanouchi, unpublished.
65
Molecule:      Methanol-d3      CD3OH (liquid) No. 112
Symmetry   Cs Symmetry number 6 = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Liquid)	(Liquid)	
a'	T>\	OH stretch.............	3310 D	3310 S, vb	3350 W, vb	
	Vi	CD 3 d-stretch..........	2235 D	a2235 M	2230 M, dp	
	Vi	CD3 s-stretch...........	2078 C	2078 S	2074 VS, p	
	Vi	CD3 d-deform...........	1069 C	1069 W	1072 M, dp	ov Ow).
	vs	CD 3 s-deform...........	1122 C	1122 VS	1127 M, p	
	Vs.	OH bend...............	1391 C	1391 S, b	1360 VW. vb	
	Vi	CD 3 rock...............	882 C	882 M	894 M, dp	OV (vu).
	v&	CO stretch.............	982 C	982 VS	986 VS, p	
a"	v$	CD3 d-s lie lull...........	2213 D	"2213 M	2213 VW	
	V10	CD 3 d-deform...........	1069 C	1069 W	1072 M, dp	OV (vi).
	vn	CD3 rock..............	882 D	882 M	894 M, dp	OV (vi).
	via	Torsion................	665 D	665 S, vb		
a The value obtained in the vitreous solid ( — 180 °C).
References
[1] IR.R. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there. [2] Th. C. Tanaka and T. Shimanouchi, unpublished.
Molecule:      Methanols      CD3OD (gas) No. 113
Symmetry   C3 Symmetry number <5 = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)		
a'	Vl	OD stretch.............	2724 D	2724 S		
	Vi	CD 3 d-stretch...........	2260 E	2260		SF (v2 of CD3OH).
	Vs	CD3 s-stretch...........	2080 C	2080 S		
	Vi		1024 D	1024 W		
	Vi		1135 C	1135 VS		
	Vi	OD bend...............	1060 D	1060 W		
	Vi	CDs rock...............	776 C	776 S		
	VS	CO Stretch.............	983 C	983 VS		
a"	V9	CD3 d-stretch...........	2228 D	2228 S		
	fio	CD3 d-deform...........	1080 C	1080 W		
	"11	CD2 rock...............	892 C	892 W		
	V12	Torsion................	196 E			CF [1, 3].
						
References
[1] Th.      M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960). [2] IR.      M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961). [3] Th.      C. Tanaka and T. Shimanouchi, unpublished.
66
Molecule:     Methylamine CHSNH2
Symmetry   Cs Symmetry number 6 = 1
No. 114
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Gas)	(Gas)	
a'	V\	NH2 s-stretch...........	3361 B	3361 W	3360 VS	
	VI		2961 B	2961 VS	2960 VS	
	Vi	CH3 s-stretch...........	2820 B	2820 VS	2820 S	
	Vi	NH2 scis...............	1623 B	1623 S		
	V5	CH 3 d-deform...........	1473 B	1473 S	1460 M	
	V6	CH 3 s-deform...........	1430 B	1430 M		
	V-l	CH 3 rock...............	1130 A	1130 M		
	v%	CN stretch............ .	1044 A	1044 S	1044 S	
	V9	NH2 wag.............. .	780 A	780 VS	781 W	
a"	J'lU	NH2 a-stretch...........	3427 C	3427 W	3470 W	
	I'll	CH3 d-stretch...........	2985 C	2985 VS		
	V12	CH 3 d-deform...........	1485 D	a1485		
	vis	NH2 twist. .....	1419 D			CF [5].
	V\i	CH 3 rock...............	1195 D	a1195		
	V15	Torsion................	268 B	268		Ml: 272 (A).
						265 (E).
a Estimated from RQ branch frequency. References
[1] R. J. S. Kirby-Smith and L. G. Booner, J. Chem. Phys. 7, 880 (1939).
[2] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).
[3] IR. M. Tsuboi, A. Y. Hirakawa, T. Ino, T. Sasaki, and K. Tamagake, J. Chem. Phys. 41, 2721 (1964).
[4] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).
[5] Th. A. Y. Hirakawa, unpublished.
[6] IR.Th.      K. Tamagake, M. Tsuboi, and A. Y. Hirakawa, J. Chem. Phys. 48, 5536 (1968). [7] IR.R.        J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968). [81 MW.        T. Itoh, J. Phys. Soc. Japan 11, 264 (1956).
67
Molecule:      Methylamine-d2 CH3ND2
Symmetry   Cs Symmetry number d
No. 11
Sym.
species
No.
V2 V% Vi Vb Vi
VI Vi Vo V\t>
VII
vu '•'la
Vli
vu
Approximate type of mode
ND2 s-stretch. CH3 d-stretch CH3 s-stretch.
ND2 scis.....
CH3 d-deform CH3 s-deform.
CH3 rock.....
CN stretch . . .
NDj wag.....
ND2 a-stretch CH3 d-stretch CH3 d-deform
ND2 twist____
CH8 rock.....
Torsion......
8 Estimated from RQ branch frequency.
References
Selected value of frequency
2479 B 2961 B 2817 B 1234 B 1468 B 1430 B 1117 A 997 A 625 A 2556 B 2985 C 1485 D 1058 E 1187 C 228 C
Infrared
cm 1 (Gas) 2479 W 2961 VS 2817 S 1234 S 1468 S 1430 M 1117 S 997 S 625 VS 2556 M 2985 VS a1485
1187 M 228 S
[1] R. [2] IR. [3] IR. [4] IR. [5] Th. [6] IR.Th. [7] IR.R.
Raman
cm-1 (Gas) 2450 S 2969 M 2824 M 1214 M 1473 M
995 S 2527 M
Comments
CF [5].
J. T. Edsall and H. Schinberg. J. Chem. Phys. 8, 520 (1940). A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).
M. Tsuboi, A. Y. Hirakawa, T. Sasaki, and K. Tamagake. J. Chem. Phys. 41, 2721 (1964) M Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967). A. Y. Hirakawa, unpublished.
K. Tamagake, M. Tsuboi, and A. Y. Hirakawa, J. Chem. Phys. 48, 5536 (1968). J. R. Dung, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).
68
Molecule:     Methylamine-d3 CD3NH2
Symmetry   Cs Symmetry number d = 1
No. 116
Sym. species
No.
VI Vi Vi Vi Vi
ve, vi
Vi Vä
vw
VII
v 12
Vll Vli
vis
Approximate type of mode
NEU s-stretch. CD 3 d-stretch CD 3 s-stretch.
NH2 scis.....
CD 3 d-deform CD 3 s-deform.
CD 3 rock.....
CN stretch. . .
NH2 wag.....
NH2 a-stretch CD 3 d-stretch CD 3 d-deform NH2 twist. ..
CD3 rock.....
Torsion.....
Selected value of frequency
3361 B 2203 B 2077 A 1624 B 1065 D 1142 A 913 A 973 B 740 A 3427 C 2236 C 1077 C 1416 C 926 D 247 D
Infrared
cm~L (Gas) 3361 W 2203 VS 2077 VS 1624 S
1142 S 913 S 973 M 740 VS 3427 W 2236 VS 1077 W 1416 W
Raman
Comments
CF [3].
CF [3]. CF [3].
References
1] IB. 21 IR. 3] Th. 4] IR.R.
A. P. Gray and R. C. Lord, J. Chera. Phys. 26, 690 (1957).
M. TBuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967). A Y. Hirakawa, unpublished.
J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).
69
Molecule.'      Methylamine-ds CD3ND2
Symmetry   C3 Symmetry number d = 1
No. 117
Sym.
species
No.
Vl
Vl Vi Vi Ví,
vs vi vs vs
VW Vil V lí
viz
Vli V16
Approximate type of mode
Selected value of frequency
ND; s-stretch. CDs d-stretch. CDS s-stretch.
.ND; scis.....
CD3 d-deform CD 3 s-deform.
CD 3 rock.....
CN Stretch. . .
ND2 wag.....
ND2 a-stretch CD3 d-stretch CD 3 d-deform ND2 twist. . . .
CD 3 rock.....
Torsion......
2477 B 2202 B 2073 B 1227 B 1065 D 1123 B 880 B 942 A 601 A 2556 C 2238 C 1077 C 1072 D 910 B 201 C
Infrared
Raman
Comments
cm 1 (Gas) 2477 W 2202 VS 2073 VS 1227 S
1123 M 880 M 942 S 601 VS 2556 W 2238 VS 1077 W
910 M
CF [2.
CF [2]. CF [2],
MW: 200 (A). 203 (E).
References
[1] IR. [2] Th. [3] IR.R.
[4] MW.
A. P. Gray and R. C. Lord, J. Chera. Phyg. 26, 690 (1957). A. Y. Hirakawa, unpublished.
J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968). D. R. Lide, J. Chem. Phys. 27, 343 (1957).
70
Molecule:      Acetylene CHCH
Symmetry   D„t, Symmetry number 6 = 2
No. 118
Sym. species	■No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Gas)	
<re+	Vl	CH stretch.............	3374 C	ia	3373.7 S	
	Vi	CC stretch.............	1974 C	ia	1973.8 VS	
<Tu+	Vi	CH stretch.............	3289 B	/3294.9 S	\ ia	FR (Vt + vi + vi).
				\3281.9 VS		
Wg	Vi	CHbend...............	612 C	ia	611.8 VW	
Tu	Vi	CH bend.......... ....	730 A	730.3 VS	ia	
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-ences cited there.
[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Res. NBS 57, 213 (1956).
[3] IR. T. A. Wiggins, E. K. Plyler, and E. D. Tidwell, J. Opt. Soc. Amer. 51, 1219 (1961).
[4] IE.. E. K. Plyler, E. D. Tidwell, and T. A. Wiggins, J. Opt. Soc. Amcr. 53, 589 (1963).
[5] IR. W. J. Lafferty and R. J. Thibault, J. Mol. Spectrosc. 14, 79 (1964).
[6] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 16, 15 (1965).
[7] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 18, 152 (1965).
[8] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 18, 451 (1965).
[91 IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 20, 438 (1966).
Molecule:     Acetylene-di     CHCD No. 119
Symmetry   Cxv Symmetry number tf = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
CT+ W	Vl V2 vz Vi VS	CH stretch............. CD stretch............. CH bend...............	3336 A 1854 A 2584 A 518 A 678 A	cmr1 (Gas) 3335.6 S 1853.8 M 2583.6 S 518.38 S 677.8 S	cmr1 (Gas) 3335 S 1851 S	RP [4]. RP [4].
		CD bend...............				
						
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomoc Molecules (Van Nostrand, New York, 1945).
[2] IR. J. Overend and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 234, 306 (1955).
[3] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Amer. Chem. Soc. 78, 3034 (1956).
[4] IR. W. J. Lafferty, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 37, 1981 (1962).
71
Molecule:      Acetylene-d2      CDCD No. 120
Symmetry  DMh Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
°o+ cru+ TTg 7TU	Vl VI Vl Vi Vi	CD stretch............. CC stretch............. CD stretch............. CD bend...............	2701 C 1762 C 2439 A 505 C 537 A	cm"1 (Gas) ia ia 2439.24 S ia 536.9 VS	cm~1 (Gas) 2700.5 S 1762.4 S ia	OC (vi + Vi) [1].
		CD bend...............			ia	
References
[1] IR.R. G. Herzberg, Infrared and Raman Specxra of Polyaxomic Molecules (Van Nostrand, New York, 1945).
[2] IR. J. Overend and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 232, 291 (1955).
[3] IR. H. C. Allen, Jr., L. R. Blaine, and E. K. Plyler, J. Res. NBS 56, 279 (1956).
[4] IR. E. D. Tidwell and E. K. Plyler, J. Opt. Soc. Amer. 52, 656 (1962).
[5] IR. S. Ghersetti and K. N. Rao, J. Mol. Spectrosc. 28, 27 (1968).
Molecule:       Fluoroacctylene       CHCF No. 121
Symmetry   C„v Symmetry number d = 1
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cmr1	cmr1	
				(Gas)		
«7+	Vl	CH stretch.............	3355 B	3355 VS		
	Vl	CC stretch.............	2255 B	2255 VS		
	Vi	CF stretch..............	1055 B	1055 VS		
X	Vi	CH bend...............	578 B	578 VS		
	Vi	CCF bend..............	367 B	367 M		
References
[1] IR.      W. J. Middleton and W. H. Sharkey, J. Amer. Chem. Soc. 81, 803 (1959). [2] IK.      W. S. Richardson and J. H. Goldstein, J. Chem. Rhys. 18, 1314 (1960). [3] IR.      G. R. Hund and M. K. Wilson, J. Chem. Phys. 34, 1301 (1961).
72
Molecule:      Chloroacetylene     CHCC1 No. 122
Symmetry   CwV Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)		
<r+		CH stretch.............	3340 B	3340 VS		
		CC stretch.............	2110 B	2110 VS		
	v%	CC1 stretch.............	756 B	756 VS		
ir	Vi	CH bend...............	604 B	604 S		
	vt	CCC1 bend.............	326 B	326 W		
References
See No. 121.
Molecule:      Bromoacetylene      CHCBr No. 123
Symmetry   CBV Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
<r+ TT	V\ ''2 Vi Vi Vl	CH stretch............. CC stretch.............	3325 B 2085 B 618 C 618 C 295 B	cmr1 (Gas) 3325 VS 2085 VS 618 VS 618 VS 295 W	cmr1	SF oo. SF (Vi).
		CH bend...............				
		CCBr bend.............				
References
See No. 121.
73
Molecule:      Ethylene      CH2CH2 No. 124
Symmetry Symmetry number d = 4
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm-1	
				(Gas)	(Gas)	
a„	VI	CH2 s-stretcb...........	3026 B	ia	3026.4 (10)p	
	V2	CC stretch.............	1623 D	ia	1622.6 (8)p	FR (2,10).
	Vs	CH2 scis...............	1342 B	ia	1342.2 (10)p	
au	Vi	CH2 twist..............	1023 E	ia	ia	OC fr* + v») [7].
bin	Vs	GH2 a-stretch...........	3103 B	ia	3102.5 (l)dp	
	Vi	CH2 rock...............	1236 C	ia	1236 (l)dp	
					(liquid)	
	V-l	CH2 wag...............	949 A	949.3 M	ia	
	vs	CH2 wag...............	943 C	ia	943 (l)dp	
					(liquid)	
bin	vs	CH2 a-stretch...........	3106 B	3105.5 S	ia	
	via	CH2 rock...............	826 A	826.0 W	ia	
bin	Vll	CH2 s-stretch...........	2989 A	2988.66 S	ia	
	V\2	CH2 scis...............	1444 B	1443.5 S	ia	
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. H. Rank, E. R. Shull, and D. W. E. Axford, J. Chem. Phys. 18, 116 (1950).
[3] IR. R. L. Arnett and B. L. Crawford, Jr.. J. Chem. Phys. 18, 118 (1950).
[4] R. T. Feldman, J. Romanko, and H. L. Welsh, Can. J. Phys. 34, 737 (1956).
[5] IR. H. C. Allen, Jr., and. E. K. Flyler, J. Amer. Chem. Soc.'80, 2673 (1958).
[6] IR. D. A. Dows, J. Chem. Phys. 36, 2833 (1962).
[7] IR. W. L. Smith and I. M. Mills, J. Chem. Phys. 40, 2095 (1963).
74
ltiolecule:     Ethylene-d*     c2d4 No. 125
Symmetry   D2h Symmetry number d = 4
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Hamán	Comments
				cmr1	cm"1	
				(Gas)	(Liquid)	
ag	Vl	CD2 s-stretch...........	2251 C	ia	2251 VS	
	VI		1515 C	ia	1515 VS	
	v%	CD2 scis...............	981 C	ia	981 M	
	Vi	CD2 twist..............	728 E	ia	ia	CF [4].
big	Vi	CD2 a-stretch...........	2304 C	ia	2304 W	
	VQ	CD 2 rock...............	1009 E	ia		OG (j>6 + vid).
biu	Vl	CD2 wag...............	720 B	720.0 VS	ia	
big	Vi	CD2 wag...............	780 C	ia	780 W	
biu	n	CD a-stretch...........	2345 C	2345 S	ia	
			586 E		ia	CF.a
bsu	Vll	CD2 a-stretch...........	2200 C	2200.2 S	ia	
	V12	CD 2 scis...............	1078 C	1077.9 S	ia	
■ From product rule.
References
1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand. New York. 1945). 2] IR. R. L. Arnett and B. L. Crawford, Jr., J. Chem. Phys. 18, 118 (1950).
3] Th B. N. Cyvin and S. J. Cyvin, Acta Chem. Scand. 17, 1831 (1963).
4] Th. J. Hiraishi and T. Shimanouchi, unpublished.
Molecule:      Tetrafluoroethylene CF2CF2
Symmetry   D2h Symmetry number d = 4
No. 126
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
big
bin
b2u
vi
Vi
vz
Vi v& Vt,
Vl "B
Vi
via >'n vis
CC stretch. . . CF2 s-stretch.
CF2 scis......
CF2 twist. . . .
CFB a-stretch.
CF2 rock.....
CF2 wag. CF2 wag.
CF2 a-stretch. CF2 rock.....
CF2 e-stretch.
CF2 sciss.
1872 C 778 C 394 C 190 E
1340 D 551 D
406 C 508 D
1337 C 218 C
1186 C 558 C
cmr1 (Gas)
ia
ia
ia
ia
ia
ia 406 S
1337 S 218 S
1186 S 558 S
cm 1 (Gas) 1872    M, p 777.9 S, p 394   W, p ia
1340 VW 551 M (liquid) ia
508 S (liquid) ia ia
ia
ia
CF [3].
References
[1] IR.R-.      J. R. Nielsen, H. H. Claassen, and D. C. Smith, J. Chem. Phys. 18, 812 (1950).
[21 R. A. Monfils and J. Duchesne, J. Chem. Phys. 18, 1415 (1950).
[3] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954), RP2474.
75
Molecule:        TctracKloroctKylcnc CC12CC12
Symmetry   D2h Symmetry number 6 = 4
No, 127
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Liquid)	(Liquid)	
ag	Ví	CC stretch.............	1571 D	ia	1571 (7)p	
	Vi	CC12 s-stretch...........	447 D	ia	447 (10)p	
	V%	CCI2 scis...............	237 D	ia	237 (7)p	
au	Vi	CCI2 twist..............	110 E	ia	ia	OC (2jm) [2]. ■
bi0	V'o	CC12 a-stretch..........	1000 D	ia	1000 (0)	
	VO	CCI2 rock..............	347 D	ia	347 (4)dp	
biu	VI	CCI2 wag...............	288 D	288 M	ia	
big	Vh	CC12 wag...............	512 D	ia	512 (4)dp	
biv.	v<t	CCI2 a-stretch..........	908 C	908 S	ia	
				(CS2 soln.)		
	Vio	CCI2 rock..............	176 C	176 S	ia	
bsu	Vil	CCI2 s-stretch...........	777 C	777 S	ia	
				(CS2 soln.)		
	Vli	CC12 scis...............	310 C	310 W	ia	
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer, ences cited, there
[2] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954), RP2474.
[3] IR. D. E. Mann, J. H. Meal and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).
Molecule:      Tetrabromoethylene      CBr2CBr2 No. 128
Symmetry   D2h Symmetry number <J = 4
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Liquid)	(Liquid)	\FR (2,9) [1].
ag	VI	CC stretch.............	1535 E	ia	/1547 (2)p	
					\1515 (l)p	J
	Vi	CBr2 s-slietch...........	265 D	ia	265 (10)p	
	VI	CBr2 scis...............	144 D	ia	144 (l)p	
au	Vi	CBr2 twist..............	66 E	ia	ia	CF [2].
big	Ví	CBr2 a-stretch..........	880 D	ia	880 (l)dp	
	Vi	CBr2 rock............. .	208 D	ia	208 (2) dp	
blu	VI	CBr2 wag...............	245 C	245 S	ia	
big	vs	CBr2 wag...............	464 D	ia	464 (l)dp	
biu	V9	CBr2 a-stretch..........	766 C	766 S	ia	
	vio	CBr2 rock..............	119 C	119 M	ia	
bsu	Vll	CBr2 s-stretch.......          . . . .	635 C	635 S	ia	
	V12	CBr2 scis...............	188 C	188 M	ia	
References
[1] R. F. E. Malherbe, G. Allen, and H. J. Bernstein, Can. J. Chem. 31, 1223 (1953). [2] IR.      D. E. Mann, J. H. Meal, and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).
76
Molecule:      cis-l,2-Difluoroethylene CHFCHF Symmetry   C2t Symmetry number 6 = 2
No. 129
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Ra
Comments
ai
a2 61
^1
Vi
v%
Vi Vf, V6
VI Vs Vs VlO
VII
vu
CH stretch. CC stretch. . CH bend. .. CF stretch.. CCF deform CH bend... Torsion.... CH stretch. , CH bend. . . CF stretch.. CCF deform CH bend...
	cm 1
	(Gas)
3135 D	3135 W
1715 C	1715 S
1266 C	1266 S
1014 C	1014 S
255 D	255 W
866 E	ia
482 E	ia
3135 D	3135 W
1376 C	1376 S
1127 C	1127 VS
768 B	768 S
756 B	756 S
SF (vs).
CF.a CF.b SF (vi).
s From product rule.
b Calculated by assuming
References
r-iicis) vn(cis-di)
vi(trans) vmitrans-di)'
1] IE. R. N. Haszeldine and B. R. Steele, J. Cbem. Soc. 1957, 2800 (1957). 2] IE..      H. C. Viehc, Chem. Ecr. 93, 1697 (1960).
3] IR.      N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).
Molecule:      cis-l,2-Difluoroethylene-di      CHFCDF No. 130
Symmetry   C» Symmetry number <J = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cm"1	
		CH stretch.............		(Gas)		
a'	Vl		3125 D	3125 W		
	Vi	CD stretch.............	2364 D	2364 W		
	Vi	CC stretch.............	1692 C	1692 S		
	Vi	CH bend...............	1330 C	1330 S		
	Vb	CF stretch.............	1167 C	1167 VS		
	V6	CF stretch.............	1033 C	1033 VS		
	VI	CD bend...............	889 B	889 M		
	Vi	CCF deform............	757 B	757 S		
	Vi	CCF deform............	255 D	255 W		
a"	via	CH bend...............	801 B	801 M		
		CD bend...............	633 B	633 M		
	V19	Torsion..............	469 B	469 W		
Reference
[1] IR.      N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).
77
Molecule:      cis-l,2-Bifluoroetliylene-d2 CDFCDF Symmetry   C2v Symmetry number 6 = 2
No. 131
Sym.
species
No.
Approximate type of mode
Selected value of
frequency
Infrared
laman
Comments
«2
VI Ví "3 Vt Vh Vs VI
vs
vo via vu viz
CD stretch. CC stretch. . CF stretch.. CD bend. . . CCF deform CD bend. . . Torsion.... CD stretch. CF stretch. . CD bend. . . CCF deform CD bend. . .
	cm 1
	(Gas)
2320 D	2320 W
1675 c	1675 S
1054 c	1054 S
847 b	847 M
255 D	255 W
656 E	ia
459 E	ia
2320 D	2320 W
1225 c	1225 VS
937 b	937 M
748 b	748 S
597 b	597 M
sf M.
cf.a cf.b sf 0j).
a From product rule.
b Calculated by assuming —;--—;-rr-
Reference See No. 130.
Molecule:      trnns-1.2-Dichloroct.hylcnc      CHC1CHC1 No. 132
Symmetry   C2h Symmetry number 6 = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	arc1	
				(Gas)	(Liauid)	
a„	Vl	CM stretch.............	3073 C	ia	3073 S,p	
	V2		1578 C	ia	1578 s, p	
	VS	CH bend...............	1274 C	ia	1274 S, p	
	Vi	CC1 stretch.............	846 C	ia	846 S, p	
	Vi	CCC1 deform...........	350 C	ia	350 S, p	
	ve	CH bend...............	900 b	899.8 VS	ia	
	Vl	Torsion................	227 C	227 M	ia	
bQ	vs	CH bend' • . ...........	763 b	ia	763 M, dp	
	vs	CH stretch.............	3090 C	3090 S	ia	
	V10	CH bend...............	1200 b	1200 s	ia	
	vu	CCI stretch.............	828 b	828 VS	ia	
	V12	CCC1 deform........	250 D	250 W	ia	
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR.R. H. J. Bernstein and D. A. Ramsev, J. Chem. Phvs. 17, 556 (1949).
[3] IR.R. 11. J. Bernstein and A. D. E. Pull'in, Can. J. Chem. 30, 963 (1952).
[4] IR.R. K. S. Pitzer and J. L. Hollenberg, J. Amer. Chem. Soc. 76, 1493 (1934).
'" "n- J. M. Bowling, J. Chem. Phys. 25, 284 (1956).
L"i  — a.nd T_ Shimanouchi, unpublished.
78
Molecule:      trans-l,2-Dichloroethylene-di      CHC1CDC1 No. 133
Symmetry   Ca Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cm"1	
				(Gas)	(Liquid)	
a'	n	CH stretch.............	3087 C	3087 S	3074 M	
		CD stretch.............	2310 C	2310 S	2304 M	
	Vz	CC stretch.............	1574 D	1574 W	1574 S	
				(liquid)		
	Vi	CH bend...............	1241 C	1241 S	1238 S	
	Vi	CD bend...... ........	963 C	963 VS	957 S	
	v%		823 C	825 VS	823 W	
				(liquid)		
	Vl		775 B	775 VS	775 M	
	v%	CCC1 deform...........	348 C		348 VS	
	v§	CCC1 deform...........	245 E			CF [6].
a"	»10	CH bend...............	830 C	830 VS	834 W	
	fil	CD bend...............	660 B	660 S	659 W	
	V\i	Torsion...............	224 E			CF[5,6].
						
References
See No. 132.
Molecule:      trans-l,2-Dichloroethylene-d2      CDC1CDC1 No. 134
Symmetry   C2h Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm~l	
		CD stretch.............		(Gas)	(Liquid)	
	Vl		2325 C	ia	2325 S	
	Vl		1570 C	ia	1570 S	
	VS	CD bend...............	992 C	ia	992 S	
	V4		765 C	ia	765 M	
	Vi	CCC1 deform...........	346 C	ia	346 S	
«»	Vi	CD bend..............	660 B	660 S	ia	
	Vl	Torsion................	221 E		ia	CF [5, 6].
h„	Vs	CD bend...............	657 C	ia	657 M	
bu	V)	CD stretch.............	2290 C	2290 S	ia	
	»10	CD bend...............	916 C	916 VS	ia	
	Pll	CC1 stretch.............	791 C	791 VS	ia	
	V12	CCG1 deform...........	240 E		ia	CF [6).
						
References
See No. .132.
79
Molecule:      cis-l,2-Dichloroethylene CHC1CHC1 Symmetry   Cjv Symmetry number 6 = 2
No. 135
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
ai
«2 h
V2
vz
Vh VB VI
vs
Vj V\Si
vu viz
CH stretch. . CC stretch. .
CH bend....
CC1 stretch..
CCC1 deform
CII bend . . ,
Torsion. . . . . CH stretch. . CH bend.. . , CC1 stretch., CCC1 deform CH bend
3077 C 1587 C
1179 C
711 C
173 C 876 C 406 C 3072 C 1303 C 857 B 571 B 697 B
cm-'
(Gas)
1590 S (liquid) 1183 W (liquid) 714 S (liquid)
ía 3072 1303 857 571 697
cm-1 (Liquid)-3077
1587 S, p
1179 S, p
711 S, p
173 S. p 876 W, dp 406 S, dp
563 M, dp
s
See No. 132.
Molecule:      cis-l,2-Dichloroethylene-di      CHC1CDC1 No. 136
Symmetry   C„ Symmetry number <S = 1.
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
a1	Cl	CH stretch.............	3076 C	3076 S	3078 VS	
				(liquid)		
	VI	CD stretch.............	2306 C	2306 S	2299 VS	
	v%		1562 C	1562 S	1553 S	
	Vi	CH bend...............	1253 C	1253 VS	1245 M	
	Ví		957 C	957 VS	950 M	
	ve,	CC1 stretch.............	788 H	788 VS	781 W	
	v1		711 C	711 VS	703 VS	
	Vi	CC1 bend..............	558 C	558 S	561 S	
	v$	CC1 bend..............	175 D		175 VS	
a"	V10	CH bend...............	822 C	822- VS	817 W	
	vn	CD bend...............	589 C	589 VS	590 W	
	V12	Torsion...      ... ...	387 C		387 S	
						
References
See No. 132.
80
Molecule:     cis-l,2-Dicbloroethylene-d2     CDC1CDC1 No. 137
Symmetry   C2T Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
«i a2 bi b2	v\ Vi v% Vi Vi Vf, VI »8 vg via VII	CC stretch............. CD bend............... CCl stretch............. CCCl deform........... CD bend..............	2325 C 1575 C 850 C 700 C 171 C 686 E 368 C 2280 B 1051 B 766 B 558 C 540 C	cm-1 (Gas) 1575 S 700 S ia ia 2280 1051 766	cm-1 (Liquid) 2325 S 1570 S 850 M 689 S 171 S	CF [6].
		Torsion................ CD stretch............. CD bend............... CCl stretch............. CCCl deform...........			368 M 2280 S 1040 VS 761 VS 558 S 540 S	
		CD bend..............				
						
References
See No. 132.
Molecule:      trans-l,2-Dichloro-l,2-difluoroethylene      CC1FCC1F No. 138
Symmetry   Ca Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm."1	
				(Gas)	(Liquid)	
ag	V\		1707 C	ia	1707 VS, p	
	1>Z		1186 C	ia	1186 W, p	
	Vi		632 C	ia	632 M, p	
	Vi	CF bend...............	425 C	ia	425 M, p	
	Vi	CCl bend...............	288 C	ia	288 M, p	
o»	Vi	CFC1 wag..............	333 C	333 M	ia	
	V7	Torsion................	140 D		ia	CF [2].
be	V)	CFC1 wag..............	529 C	ia	529 M, dp	
bu	VS	CF stretch..............	1190 E	/ 1214 VS	\ ia	FR (j>5 + Vio).
				\ 1167 VS	j	
	vw	CCl stretch.............	892 B	892 VS	ia	
	Vll	CF bend...............	426 C	426 M	ia	
	Vll	CCl bend...............	175 C	175 M	ia	
References
[1] IK.R.     D. E. Mann and E. K. Plyler, J. Chem. Phys. 26, 773 (1957).
[2] Th.        D. E. Mann, L. Fano, J. H. Meal, and T. Shimanouchi, J. Chem. Pbys. 27, 51 (1957).
81
Molecule:      1,1-Dichloroethylene      CH2CC12 No. 139
Symmetry   C2v Symmetry number 6 = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	COT-1	
				(Gas)	(Liquid)	
ai	n	CH2 s-stretch...........	3035 D	"3035 W	3035 VS, p	
	Vl	CC stretch.............	1627 C	1627 VS	1616 VS, p	
	f 3	CH2 scis...............	1400 C	1400 M	1391 M, p	
	Vi	CC12 s-stretch...........	603 C	603 VS	601 VS. p	
	Ví	CC12 scis...............	299 C	299 W	299 S, p	
	ve	Torsion ..............	686 D	ia	686 M, dp	
	Vi	CH2 a-stretch...........	3130 D	a3130 W	3130 S, dp	
	Vi	CH2 rock...............	1095 C	1095 VS	1088 VW	
	v$	CC12 a-slrelch...........	800 B	800 VS	788 M, dp	
	VlO	CC12 rock..............	372 C	372 M	375 S. dp	
	Vll	CH2 wag. ..............	875 B	875 S	874 V	
	vn	CC12 wag...............	!     460 B I	460 S	458 M, dp	
a CCI4 solution.
References
[\] IR. H. W. Thompson and P. Torkington. Proc. Roy. Soc. (London), Ser. A, 184, 21 (1945).
12] R. P. Joyner and G. Glocker, J. Chem. Phys. 20, 302 (1952).
13] IR.Th.      T. Shimanouchi and S. Shimizu, unpublished.
Molecule:      1,1-Dichloroethylene-d!      CHDCC12 No. 140
Symmetry   C3 Symmetry number «J = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l		
				(Gas)		
a'	Vl	CH stretch. ............	3082 D	a3082 W		
	VI	CD stretch.............	2288 D	a2288 W		
	Vs	CC stretch	1585 C	1585 S		
	Vi	CHD scis...............	1280 C	1280 M		
	Ví	CHD rock..............	999 C	999 VS		
	ve	CC12 a-stretch...........	741 C	741 S		
	vi	CC12 s-stretch...........	590 C	590 VS		
	vg	CC12 rock..............	348 C	348 W		
	Vs	CC12 scis. . .	306 E			CF [1].
a"	VlO	CHD wag..............	819 B	819 S		
	Vll	Torsion................	555 C	555 W		
	Vll	CClj wag..............	444 B	444 M		
CCU solution.
Reference
[1] IR.Th.      T. Shimanouchi and S. Shimizu, unpublished.
82
Molecule:     l,l-Dichloroethylene-d2     CD2CC12 No. 141
Symmetry   C2v Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)		
ai	vi	CD2 s-stretch...........	2262 D	a2262 W		
	V2		1565 C	1565 VS		
	v%		1039 E			CF [1].
	Vi	CC12 s-stretch...........	580 C	580 VS		
	Vi		305 E			CF [1].
	Vi		488 E	ia		CF [I],
	VI	CD 2 a-stretch...........	2380 D	"2380 W		
	vs		998 C	998 VS		
	V,	CC12 a-stretch	607 C	697 S		SF (Wll).
	vw		327 C	327 M		
	vu	CD2 wag...............	697 C	697 S		SF
	vn		439 B	439 S		
a CCU solution.
Reference
[1] IR.Th.      T. Shimanouehi and S. Shimizu, unpublished.
Molecule:      1,1-Dichloro 2,2-difluoroethylene      CF2CC12 No. 142
Symmetry   C2v Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
		CG slrelcli		(Gas)	(Liquid)	
	VI		1749 B	1749 VS	1738.8 S	
	V2	CF stretch..............	1032 B	1032 VS	1027.6 M	
	vz	CC1 stretch.............	622 C	622 M	623.0 S	
	Vi	CF2 scis................	434 C	434	433.8 VS	
	Vi		258 C	258 S	258 VS	
<l2	Vi	Torsion...............	167 D		167 VW	
	Vl	CF stretch..............	1327 B	1327 VS	1313 VW	
	Vs	CC1 stretch.............	989 B	989 VS	986 VW	
	Vs	CF2 rock...............	459 C	459 VW	454 W	
	V10	CC12 rock..............	192 C	192	187.8 W	
bi	vn	CF2 wag...............	564 C	564 S	560.8 VS	
	vu	CCI2 wag...............	323 C	323 W		
References
[1] IR.R.     J. R. Nielsen and H. H. Claassen, J. Chem. Phvs. 18. 485 (1950). [2] 1R. D. E. Mann and E. K. Plyler, J. Chem. Phys. 23, 1989 (1955).
[3] Th.        D. E. Mann, L. Fano, J. H. Meal, and T. Shimanouehi, J. Chem. Phys. 27, 51 (1957).
83
Molecule:      Methylcyanide CH3CN
Symmetry   C3v Symmetry number d = 3
No. 143
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~x	cmr1	
				(Gas)	(Liquid)	
ai	V\	CHS s-stretch...........	2954 A	2954.1 M	2942 VS	
	v%	CN stretch.............	2267 A	2266.5 M	2249 S	
	v%	CH3 s-deform...........	1385 C		1376 M	oc o3 + Vi).
	Vi	CC stretch.............	920 A	920.2 S	910 S	
e	Vi	CH3 d-stretch...........	3009 A	3009.2 S	2999 S	
	ľ6	CH3 d-deform...........	1448 D	1447.9 S	1440 M, b	FR {v, + vg).
	VI	GH3 rock...............	1041 A	1040.8 M		
	Vi	CCN bend..............	362 B	362 S	380 S	
References
[1] R. A. Dadieu, Monatsh. Chem. 57, 437 (1931).
[2] R. A. W. Reitz and R. Skrabel, Monatsh. Chem. 70, 398 (1937).
[31 IR.R. P. Venkateswarlu, J. Chem. Phvs. 19, 293 (1951).
[4J IR.R. H. W. Thompson and R. L. Williams, Trans Faraday Soc. 48, 502 (1952).
[5] IR. F. W. Parker, A. H. Nielsen, and W. H. Fletcher, J. Mol. Spectrosc. 1, 107 (1957).
[6j IR. I. Nakagawa and T. Shimanouchi, Spectrochim. Acta 18, 513 (1962).
[71 Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
[8] Th. G. Amat and H. H. Nielsen, Molecular Orbitals in Chemistry, Physics and Biology p. 293 (Academic Press,
New YorU, 1961).
[9] IR. G. Gauffre and G. Amat. Symposium on Molecular Structure and Spectroscopy, B9, Columbus, Ohio, 1970.
[10] IR. H. Matsuura, Bull. Chem. Soc. Japan 44, 2379 (1971).
Molecule:      Methylcyanide-da      CD3CN No. 144
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.'	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Gas)	(Liquid)	
ai	V\	CD 3 s-stretch...........	2126 A	2125.6	2112 S	
	V2	CN stretch.............	2278 A	2277.6	2258 S	
	Vi	CD 3 s-deform...........	1110 B	1110	1103 W	
	Vi	CC stretch.............	831 A	831.3	834 W	
e	VS	CD3 d-stretch...........	2257 A	2256.6	2258 S	
	vn	CD 3 d-deform...........	1046 A	1046.4	1041 W	
	VI	CD 3 rock...............	847 A	846.6		
	Vi	CCN bend..............	331 B	331.2	340 M	
References
[1] IR.R.      J. C. Evans and H. J. Uernstein, Can. J. Chem. 33, 1746 (1955).
[2] IR. W. H. Fletcher and C. S. Shoup, Proceedings of International Symposium on Molecular Structure and Spectro-
scopy C 204 (Tokvo, 1962). [3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
84
Molecule:     Methyl isocyanide     CH3NC No. 145
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
ai	VI	CH3 s-stretch...........	2966 B	2965.8 M	2951 S	
	Vi	NC stretch.............	2166 B	2166.0 M	2161 S	
	v%	CH3 s-deform...........	1429 D	1429	1414 M	
	Vi	CN stretch.............	945 B	944.6 M	928 M	
e	Vi		3014 B	3014.3 S	3002 W	
	V6	CH3 d-deform...........	1467 B	1466.9 S	1456 W	
	V7	CH3 rock...............	1129 B	1129.3 S		
	Vi	CNC bend..............	263 C	263 W	290 S	
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). [2] IR. H. W. Thompson and R. L. Williams, Trans. Faraday Soc. 48, 502 (1952).
[3] IR. R. L. Williams, J. Chem. Phys. 25, 656 (1956).
[4] Th. W. H. Fletcher and C. S. Shoup, Proceedings of the International Symposium on Molecular Structure and Spec-
troscopy, C204 (Tokyo, 1962). [51 Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
Molecule:      Methyl isocyanide-d3      CD3NC No. 146
Symmetry   C3„ Symmetry number <j = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)		
ai	Vl	GD3 s-stretch...........	2251 B	2250.6 W		
	Vi	NC stretch.............	2165 B	2165.0 W		
	vs	CD3 s-deform...........	1117 B	1117.4 W		
	Vi	CN stretch.............	877 B	876.7 M		
e	Vi	CDs d-stretch...........	2263 B	2262.9 S		
	Vt	CD3 d-deform...........	1058 B	1058.2 S		
	Vi	CDs rock...............	900 B	900.1 S		
	vs	CNC bend..............	249 C			OC (Vi + vs)
						
References
[1] IR. J. G. Mottern and W. H. Fletcher, Spectrochim. Acta 18, 995 (1962).
[2] IR.Th.      W. H. Fletcher and C. S. Shoup, Proceedings of the International Symposium on Molecular Structure and Spectroscopy, C204 (Tokyo, 1962). [3J Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
85
Molecule:      1,2,5-Oxadiazole C2H2N20
Symmetry   C2v Symmetry number d = 2
No. 147
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Ra
Comments
Ol
o2
vi
Vi Vl Vi
vs
V6
VI
vs
Vs
via
VII Vli
vn vu vis
CII slrelch. ip-Ring II. . ip-Ring III. CH ip-bend. ip-Ring IV. ip-Ring VII CH op-bend
op-Ring I
CH stretch.
ip-Ring I...
CH ip-bend. ip-Ring V. . ip-Ring VI, CH op-bend op-Ring II.
3140 C 1418 B 1316 B 1038 D 1006 B 872 C 824 D
635 E
3133 D
1546 D
1177 B 952 B 889 B 839 B 631 B
cm~L
(Gas)
3140 VW
1418 S
1316 M
1039 sh
1006 S 872 S ,  824 sh (liquid)
3133 sh (liquid) 1546 VW (liquid) 1177 M 952 S 889 S 839 VS 631 W
cm"1 (Liquid) 3144 VS. p 1422 VS, p 1315 VS, p 1038 W, p 998 M, p 864 M, p 824 VW, dp
1172 VW, dp 951 W, dp
626 VW, dp
OC {2vs, Vi + ví, vs + vn)-
Reference
[1] IR.R.      G. Sbrana, M. Ginanneschi, and M. P. Marzocchi, Spectrochim. Acta 23A, 1757 (1967).
Molecule:      Silylacetylene      SiH3CCH No. 148
Symmetry   C3v Symmetry number 6 = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm-1	
				(Gas)		
Ol	Vl	CH stretch.............	3311 B	3311.4 M		
	Vi	SiH3 s-stretch...........	2192 B	2192.4 VS		
	V3		2055 B	2054.9 S		
	Vi	SiH8 s-deform...........	935 B	935.3 VS		
	vs	SiC stretch.............	659 D	"659 S		
e	V(,	SiH3 d-stretch...........	2193 A	2192.9 VS		
	VI	SiH3 d-deform..........	946 D	"946.4 VS		
	Vi	SiH3 rock...............	685 D	"685.4 VS		
	vs	CH bend...............	668 D	a668 VS		
	via	SiCC deform............	220 E	220		
a These frequencies are taken from ref. 1. The band centers of vi, v~„ vs, and v$ given in ref. 2 are different from the values listed in this table by 10-20 cm-1, due to the different assignment of the vibration-rotation lines.
References
[1] IR.       E. A. V. Ebsworth, S. G. Frankiss, and W. J. Jones, J. Mnl. Spectrr.sc. 13, 9 (1964,). [2] IR.      R. B. Reeves, R. E. Wilde, and D. W. Robinson, J. Chem. Phys. 40, 125 (1964).
86
Molecule:     Ethylene oxide     C2H40 No. 149
Symmetry   C2v Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Liquid)	
ai	Vl		3006 C	3006 S	3005 S, p	
	Vi		1498 B	1498 W	1490 W, p	
	VI		1271 B	1271 S	1266 S, p	
	Vi	CH2 wag...............	1120 D	1118 W	1120 M, p	
				(CS 2 soln.)		
	Vi	Ring deform............	877 B	877 VS	867 M, dp	
a2	vs		3063 D	ia	3063 W, dp	OV (*„).
	Vi	CH2 twist..............	1300 E	ia		
	vs	CH2 rock...............	860 E	ia		
61	Vä		3006 C	3006 S	3005 S, p	OV (m).
	Via	CH2 scis................	1472 B	1472 W		
	vn		1151 D	1151 M	1150 W, dp	
	Vli		892 D	892 VS		
	vu	CH2 a-stretch...........	3065 B	3065 S	3063 W, dp	
	vu		1142 D	1142 M	1150 W, dp	
	vis		822 B	822 M	807 M, dp	
References
[1] IR.R.        G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
[2] IR.Th. Hs. H. Günthard, B. Messikommer, and M. Kohler, Helv. Chim. Acta 33, 1809 (1950).
[3] IR.R. H. W. Thompson and W. T. Cave, Trans. Faraday Soc. 47, 946 (1951).
[41 IR. R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).
[5] IR.R. w. J. Potts, Spectrochim. Acta 21, 511 (1965).
87
Molecule:      Ethylene oxide-d4 C^O
Symmetry   C2v Symmetry number d = 2
No. 150
Sym. species
ai
Q2
bi
No.
vi
Ví
v%
Vi V5 V$ V-l
"a
Vl<i
vu
V12 VIS Vu Vis
Approximate type of mode
CD2 s-stretch
CD2 scis.....
Ring stretch. CD2 wag.... Ring deform. CD 2 a-stretch CD2 twist. . . CD2 rock.... CD2 s-stretch
CD 2 scis.....
CD2 wag.... Ring deform. CD2 a-slrelch CD2 twist. . .
CD2 rock... .
Selected value of frequency
C C C C C
2204 1311 1013
970
755 2250 D 1083 D
581 D 2174 C 1145 D
952 D
809 C 2317 C
896 C
577 C
Infrared
cm 1 (Gas)
1311 M 1014 W 970 VS 755 VS ia ia ia
2174 VS 1145 VW
809 S 2317 VS 896 S 577 W
References
[1] IR. C. W. Arnold and F. A. Matsen, Bull. Amer. Phys. Soc. 29, 8 (1954).
[2] IR.R.      R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).
Raman
cm~L (Liquid) 2204 S 1301 VS 1013 S 952 M 755 M 2250 W 1083 VW 581 W 2157 M
952 M 786 M 2319 S 896 W
Comments
88
Molecule:     Acetaldehyde CHsCHO
Symmetry   C8 Symmetry number ö = 1
No. 151
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	are-1	
				(Gas)	(Liquid)	
a'		CH3 d-stretch...........	3005 C	3005 M	3001 W	
	V2		2917 D		2917 S. p	
	vs	CH stretch.............	2822 C	2822 M	2843 W, p	
	VI	CO stretch.............	1743 C	1743 VS	1714 S, p	
	Vi	CH3 d-deform...........	1441 C	1441 S	1426 S	
	v&	CH bend...............	1400 C	1400 S	1391 S	
	V7	CH5 s-deform...........	1352 C	1352 S	1342 M	
	Vs	CC stretch.............	1113 C	1113 S	1109 M, p	
	V)	CH3 rock...............	919 C	919 M	911 M	
	via	CCO deform............	509 C	509 S	512 S, p	
a"	vn		2967 C	2967 M	2964 W	
	vn	CH3 d-deform...........	1420 C	1420 S	1426 S, dp	
	vu	CH3rock...............	867 C	867 M	885 M	
	Vli	CHbend................	763 C	763 W	767 M, dp	
	Vlb	Torsion................	150 C	150 W		Mf: 150 (A).
						148 (E) [2].
References
[1] IR.R. J. C. Evans and H. J. Bernstein, Can. J. Chem. 34, 1084 (1956).
[2] MW. D. R. Herschbach, J. Chem. Phys. 31, 91 (1959).
[3] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 19, 389 (1963).
[4] IR.R.Th. P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).
89
Molecule:      Acetaldehyde-di CII3CDO
Symmetry   C, Symmetry number d = 1
No. 152
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Liquid)	
a'	Vl	CH3 d-stretch...........	3028 C	3028 M	2998 W	
	V2	CH 3 s-stretch...........	2917 D		2917 S, p	
	Vi	CD Stretch.............	2071 C	2071 W	2097 W, p	
	Vi	CO stretch.............	1743 C	1743 VS	1702 S. p	
	Vi	CH 3 d-deform...........	1442 C	1442 S	1426 S	
	Vi	CD bend...............	1109 C	1109 S	1111 S,p	
	Vi	CD 3 s-deform...........	1353 C	1353 S	1343 M	
	Vi	CG stretch.............	1043 C	1043 W	1080 W	
	Vo	CH 3 rock...............	849 C	849 M	858 M	
	VW	CCO deform............	500 C	500 S	505 M, p	
a"	Vll	CH3 d-stretch...........	2970 C	2970 M	2965 W	
	V12	CH 3 d-deform...........	1420 C	1420 S	1426 S	
	Vit	CH3 rock...............	802 C	802 W	820 W, sh	
	Vli	CD bend...............	668 C	668 W	674 W, dp	
	vu	Torsion................	145 D	145		
References
[1] IR.R. J. C. Evans and H. J. Bernstein, Can, J. Chem. 34, 1084 (1956).
[2] IR.R.Th.      P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).
90
Molecule:      Acetaldehyde-cL      CD0CDO No. 153
Symmetry   Cs Symmetry number 0 = 1
Sym. species	No.	Approximate type of mode	Selected value o frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
a'	^1	CD 3 d-stretch...........	2265 C	2265 W		
	^2	CD 3 s-stretch...........	2130 C	2130 W	2128	
	Vi	CD stretch.............	2060 C	2060 M	2072	
	Vi	CO stretch.............	1737 C	1737 VS	1706	
	Vi		1045 C	1045 M	1090	
	ve	CD bend...............	938 C	938 M		
	V7	CD 3 s-deform...........	1028 C	1028 M	1024	SF (vn).
	Vs	CC stretch.............	1151 C	1151 S	1153	
	Vs	CD 3 rock...............	747 C	747 W	762	
	V10	CCO deform............	436 C	436 S	422.4	
a"	vu	CD 3 d-stretch...........	2225 C	2225 W		
	V12	CD 3 d-deform...........	1028 C	1028 M	1024	SF (,7).
	vn	CD 3 rock...............	573 C	573 W		
	V\i	CD bend...	670 D			CF [5].
	»16	Torsion... .........	116 C	116 W		MW [3].
						
Refercnc-es
[1] R. R. W. Wood, J. Chem. Phys. 4, 536 (1936).
[2] IR.R. J. Carrell Morris, J. Chem. Phys. 11, 230 (1943).
[3] MW. D. R. Hersehbach, J. Chem. Phys. 31, 91 (1959).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 19, 389 (1963).
15] IR.R.Th. P. Cossee and J. H. Schactschneider, J. Chem. Phys. 44, 97 (1966).
91
Molecule:       Ethane       CH3CH3 No. 154
Symmetry  Dad Symmetry number ci = 6
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	C7JI-1	
				(Gas)	(Gas)	
a-it,	Vl	CH3 s-stretch...........	2954 B	ia	2953.7	
	V2		1388 B	ia	1388.4	
	V)		995 A	ia	994.8	
	Vi	Torsion................	289 B	289	ia	
a,iu	Vi	CH 3 s-stretch...........	2896 B	2895.8	ia	
	Vi		1379 A	1379.2	ia	
ea	Vi	CH3 d-stretch...........	2969 A	ia	2968.7	
	Vä	CH 3 d-deform...........	1468 A	ia	1468.1	
	Vc,	CH 3 rock...............	1190 E	ia		OC [2, 3],
eu	VlQ	CH 3 d-stretch...........	2985 A	2985.4	ia	
	vn	CH3 d-deform...........	1469 C	1469	ia	FR (i>4 + ^12).
	Vli		822 A	821.6	ia	
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Noatrand, New York, 1945), and references cited there. [2] IR. L. G. Smith, J. Chem. Phys. 17, 139 (1949).
[3] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).
[4] R. J. Romanko, T. Feldman, and H. L. Welsh, Can. J. Phys. 33, 588 (1955).
[5] IR.R.      R. Van Riet, Bull. Roy. Acad. Belg. 1955, 188.
[6] R. D. W. Lepard, D. E. Shaw, and H. L. Welsh, Can. J. Phys. 44, 2353 (1966).
[7] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).
[8] IR. A. R. H. Cole, W. J. Lafferty, and R. J. Thibault, J. Mol. Spectrose. 29, 365 (1969).
[9] IR. I. Nakagawa and T. Shimanouchi, J. Mol. Spectrose. 39, 255 (1971).
92
Molecule:      Etliane-d3 CII3CD3
Symmetry   Cgv Symmetry number d = 3
No. 155
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman		Comments
				cm-1		cm-1	
				(Gas)		(Gas)	\FR (2*).
«1	Vl		2912 E	/2955.1 S		2955.5	
				12897.4 S		2898.2	/
	v%	CD 3 s-stretch...........	2098 E	J2139.6 S	\		FR (2vn).
				(2089.7 S	J		
	Vi		1387 B	1386.6 W			
	Vi		1122 B	1122.0 W			
	Vi		904 A	903.8 VW		904.7	
a2			253 B	253 VW			
e	Vi	CH3 d-stretch........	2977 D	2976.5 S		2976.6	
	Vg	CD 3 d-stretch...........	2240 E	2240 S			
	v»		1471 A	1471.1 M			
	via	CH3 rock...............	1115 B	1115.0 W			
	Vll		1066 B	1065.7 M		1062.6	
	V12	CD 3 rock...............	678 A	678.4 M 1	1		
References
[1] IR. R. Van Riet, Ann. Soc. Sei. Brnxelles, Ser. I, 71, 102 (1957).
2] R. D. E. Shaw and H. L. Welsh, Can. J. Phys. 45, 3823 (1967).
3] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).
4] IR.Th.     I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).
93
Molecule:     Ethane-de CD3CD3
Symmetry   Djj Symmetry number 6 = 6
No. 156
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cm~1	
				(Gas)	(Gas)	
dig	Vl		2083 B	ia	2083.0	
	Vi	CD 3 s-deform...........	1155 A	ia	1154.5	
	vz	CC stretch.............	843 A	ia	843.0	
OlM	Vi		208 B	208	ia	
	Vi	CD 3 s-stretch...........	2087 B	2087.4	ia	
	ve	CD3 s-deform...........	1077 B	1077.1	ia	
eB	v7	CD 3 d-stretch...........	2226 A	ia	2225.6	
	Vs	CD 3 d-deform..........	1041 B	ia	1041	
	"9	CD 3 rock...............	970 C	ia	970	
					(liquid)	
	VlO		2235 B	2235	ia	
	Vll	CD 3 d-deform...........	1081 B	1080.9	ia	
		CD3 rock...............	594 A	594.4	ia	
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-dices cited, tliei^c
[2] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).
[3] IR.R. R. Van Riet, Bull. Roy. Acad. Belg. 1955, 188.
[4] R. D. W. Lepard, D. M. C. Sweeny, and H. L. Welsh, Can. J. Phys. 40, 1567 (1962).
[5] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).
[6] IR I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).
94
Molecule:     Hexafluoroethane     CF3CF3 No. 157
Symmetry   D3d Symmetry number ö = 6
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Gas)	
Ola	V\	CC stretch.............	1228 D	ia	1228	OC*
	Vl	CF3 s-stretch...........	807 C	ia	807 VS, p	
	vz	CF3 s-deform...........	348 C	ia	348 W, p	
Olu	Vi	Torsion................	68 D	ia	ia	CF[2]
	Vi	CF3 s-stretch...........	1117 B	1117 VS	ia	
	ve	CF3 s-deform...........	714 B	714 VS	ia	
	Vi	CF3 d-stretch...........	1250 C	ia	1250 VW, dp	
	v»	CF3 d-deform...........	619 C	ia	619 W, dp	
	Vi	CF3 rock...............	372 C	ia	372 W, dp	
	Vw	CF3 d-stretch...........	1251 B	1251 VS	ia	
	vu	CF3 d-deform...........	520 C	520 S	ia	
	Vl2		220 G	220 S	ia	
* Mean value of frequencies obtained from six combination bands [2].
References
[1] IR. D. E. Mann and E. K. Plyler, J. Chem. Phys. 21, 1116 (1953).
[2] IR.R. R. A. Carney, Y. A. Piorrowski, A. G. Meisiei, J. H. Drauu, and F. F. Cleveland, J. Mol. Spcctroac. 7, 209 (1961). [3] Th. T. Fujiyama and T. Shimanouchi, unpublished.
Molecule:     Hexachloroethane     CCI3CCI3 No. 158
Symmetry   D3d Symmetry number d = 6
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
		CC stretch.............		(Solid)	(Solid)	
alg	"i		975 C	ia	975 VW, p	
	V2		431 C	ia	431 VS, p	
	V3	CC13 s-deform...........	170 C	ia	170 W	
Olu	Vl	Torsion................	61 D	ia	ia	OC (v4+10, jm+pii).
	"5	CC13 s-stretch...........	675 C	675 S	ia	
	ve	CCI3 s-deform...........	372 C	372 S	ia	
ee	Vl	CO 3 d-stretch..........	859 C	ia	859 W	
	V»	CO3 d-deform. .........	340 C	ia	340 M	
	Vi	CCI3 rock..............	223 C	ia	223 S	
	via	CO 3 d-stretch..........	778 C	778 VS	ia	
	Vll		271 C	271 S	ia	
	p12		114 C	114 W	ia	
References
[1] IR.R. R. A. Carney, E. A. Piotrowski, A. G. Meister, J. H. Braun, and F. F. Cleveland, J. Mol. Spectrosc. 7,
209 (1961).
[2] IR.R.Th.      T. Fujiyama and T. Shimanouchi, unpublished.
95
Molecule:      Hexabromoethane CBr3CBr3
Symmetry   D3li Symmetry number d = 6
No. 139
Sym.	No.	Approximate	Selected			
species		type of mode	value of	Infrared	Raman	Comments
			frequency			
				cmr1	cm-1	
		CC Stretch.............		(Solid)	(Solid)	
ae	V\		940 C	ia	940 M	
	V2	CBr3 s-stretch...........	255 C	ia	255 VS, p	
	Vi		120 C	ia	120 W	
am	Vi	Torsion................	51 D	ia	ia	OC (Vi + Vw, Vi + Vn).
	Vi	CBr3 s-stretch..........	559 C	559 S	ia	
	Vi	CBr3 s-deform..........	254 C	254 S	ia	
es	vi	CBr3 d-stretch..........	768 C	ia	768 M, dp	
	vs	CBr3 d-deform..........	204 C	ia	204 S, dp	
	vs	CBr3 rock..............	139 C	ia	139 M	
	VW	CBr3 d-stretch..........	656 C	656 VS	ia	
	vu		168 C	168 S	ia	
	vn	CBrs rock..............	82 C	82 M	ia	
References See No. 158.
96
Molecule:      1,2-Dichloroethane     CH2C1CH2C1 (trans form) No. 160
Symmetry   C2h Symmetry number 6 = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm-1	
				(Gas)	(Liquid)	
ag	V\	CH2 s-stretch...........	2957 D	ia	2957 (10) p	
	Vi		1445 C	ia	1445 (4b) dp	
	Vi		1304 C	ia	1304 (6) p	
	Vi		1052 C	ia	1052 (4) p	
	Vi		754 C	ia	754 (10b) p	
	ve,	CCC1 deform...........	300 C	ia	300 (8) p	
au	vi	CH2 a-stretch...........	3005 D	3005 W	ia	SF (gauche vi,
				(liquid)		gauche m).
	Vi		1123 B	1122.5 W	ia	
	v<*	CH2 rock...............	773 B	772.5 M	ia	
	via		123 C	123 M	ia	
b<,	Vll		3005 D	ia	3005 (8b) dp	
	Vli	CH2 twist..............	1264 C	ia	1264 (3) dp	
	Vli	CH2 rock...............	989 C	ia	989 (2) p	
bu	Vli		2983 C	2983.3 M	ia	
	Vli	CH2 scis...............	1461 A	1460.6 S	ia	
	Vli	CH2 wag...............	1232 B	1232.3 S	ia	
	vn	GC1 stretch.............	728 C	728.3 VS	ia	
	Vli	CCC1 deform...........	222 C	222.3 W	ia	
References
[1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-ences cited there.
2] IR.R.      S. Mizushima, Y. Morino, I. Watanabe, T. Shimanouchi, and S. Yamaguchi, J. Chem. Phys. 17, 591 (1949).
3] IR.R.      John T. Neu and Wm. D. Gwinn, J. Chem. Phys. 18, 1642 (1950). [4] IR.R.      J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952). [5] Th. I. Nakagawa and S. Mizushima, J. Chem. Phys. 21, 2195 (1953).
[6] IR. I. Ichishima, H. Kamiyaroa, T. Shimanouchi, and S. Mizushima, J. Chem. Phys. 29, 1190 (1958).
[7] IR. S. Mizushima, T. Shimanouchi, I. Ichishima, and H. Kamiyama, Revue Universelle des Mines 15, 447 (1959).
97
Molecule:      1,2-Dichloroethane      CH2CICH2CI (gauche form) Symmetry   C2 Symmetry number 6 = 2
No. 161
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Vi Vi
vi
Vi Vi Vs V9
Vin Vil
V li
vis
Vli
V li Vli Vil
vis
CII2 a-stretch. CH2 s-stretch. CH 2 scis......
CH2 wag.....
CH2 twist.... CC stretch. . .
CH2 rock.....
CC1 stretch.. . CCC1 deform.
Torsion......
CH2 a-stretch. CH2 s-stretch.
CH2 scis......
CH2 wag.....
CH2 twist. . ..
CH2 rock.....
CC1 stretch... CCC1 deform.
3005 D 2957 D 1433 C
1315 C 1207 C 1027 D 948 B 669 C 272 D
3005 D 2957 C 1436 B 1292 B 1146 D 890 B 693 B 410 C
cm 1 (Gas) 3005 W (liquid) 2957 M (liquid) 1433 M (liquid) 1315 W
1027 W 947.7 M 669 M 272 VW (liquid)
3005 W
2957.2 W
1436.3 W
1292 1146 890 692 409
.1 S
vw
3 M .5 W .6 M
cm~L (Liquid) 3005 (Ob) dp
2957 (10) p
1429 (6) dp
1304 (6) 1207 (5) p 1031 (2) dp 943 (5) p 654 (8) p 265 (5) p
125 (5b) 3005 (8b) dp
1145 (3) dp 881 (4) dp 677 (6b) dp 411 (5) dp
SF (cilj trans vi).
SF (trans vi, trans vu). OV (vu).
SF iyi, trans vi).
References See No. 160.
98
Molecule:      1,2-Dibromoethane     CH2BrCH2Br (trans form) No. 162
Symmetry   C2h Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Liquid)	(Liquid)	
as	V\	CH2 s-stretch...........	2972 D	ia	2972 (10) p	
	VI	CH* scis...............	1440 C	ia	1440 (5) dp	SF (».«).
	Vi		1255 C	ia	1255 (10b) p	
	Vi	CC stretch.............	1053 C	ia	1053 (9) dp	
	vs		660 C	ia	660 (10b) p	
	ve	CCBr deform...........	190 C	ia	190 (10) p	
au	Vi		3037 D	3037 S	ia	
	vs		1087 C	1087 M	ia	
	Vä	CH2 rock...............	753 C	753 S	ia	
	V10		118 D	118	132 (0)	
				(gas)		
b„	I'll	CH2 a-stretch...........	3013 D	ia	3013 (4b) dp	
	vis	CH2 twist..............	1255 C	ia	1255 (10b) p	SF (v3).
	J>18	CH2 rock...............	933 C	ia	933 (2) p	
bu	Vl4	CH2 s-stretch...........	2974 D	2974 S	ia	
	V15	CH2 scis...............	1441 D	1441 M	ia	
	V16	CH2 wag...............	1186 C	1186 VS	1186 (0)	
	''IT		589 C	589 S	ia	
	J'lS	CCBr deform...........	193 D	193	ia	
References
[1] IR.R. S. Mizushima, Y. Morino, I. Watanabe. T. Shimanouchi, and S. Yamaguchi, J. Chem. Phys. 17, 591 (1949).
[2] IE.R. John T. Neu and Wm. D. Gwinn, J. Chem. Phys. 18, 1642 (1950).
[3] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).
[41 IR. I. Ichishima, H. Kamiyama, T. Shimanouchi, and S. Mizushima. J. Chem. Phys. 29, 1190 (1958).
99
Molecule:      1,2-Dibromoethane      CH2BrCH2Br (gauche form) Symmetry   C2 Symmetry number d = 2
No. 163
Sym.
species
No.
Vl
VI
v%
Vi Vi
ve
vi
v%
fa
v 10
Vil
Vl'i
fl3
vu
Vlí
via
VII
vit.
Approximate type of mode
CH2 a-stretch CH2 s-stretch CH2 scis.... CH2 wag.... CH2 twist. .. CC stretch. . CH2 rock... . CBr stretch..
CCBr deform
Torsion.....
CH2 a-stretch CH2 s-stretch
CII2 scis.....
CH2 wag.... CH2 twist. . . CH2 rock.... CBr sLreich. . CCBr deform
Selected value of frequency
3005 D 2953 D 1420 C 1278 C 1104 C 1019 C 898 C 550 C 231 C 91 D 3005 D 2953 D 1420 C 1245 C 1104 C 836 C 589 C 355 C
Infrared
(Liquid)
2953 VS 1420 M 1278 M 1104 M 1019 M 898 M 550 M
2953 VS 1420 M 1245 S 1104 W 836 S 589 S 355
Ra
(Liquid)
3005 2953 1419 1276 1104 1019 899 551 231 91 3005 2953 1419 1243 1104 836 583 355
:5)
8)p 3) dp 3)
1) dp 1)
3)p 8)
3) p 2b) dp
!5) 8)p 3) dp 1)
1) dp
2) dp 6b) dp 5) dp
Comments
SF (yn).
SF („u). SF („„).
SF (Vli).
SF (vi). SF (,2). SF („).
SF („s).
References See No. 162.
100
Molecule:      l-Bromo-2-chloroethane     CH2ClCH2Br (trans form) Symmetry   Cs Symmetry number d = 1
No. 164
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Vl	CH2 s-stretch...........
VI	
V2	
Vi	
V5	
Vi	CH2 wag...............
V-i	CC stretch.............
vs	
vs	CBr stretch.............
VlO	CCC1 deform...........
vu	CCBr deform...........
VU	CH2 a-stretch...........
vn	CH2 a-stretch...........
Vu	CH2 twist........,.....
Vis,	CH2 twist..............
V16	CH2 rock...............
vn	
Vl&	Torsion................
	
2960 D
2960 D
1446 D 1444 C 1284 1203 1052
726
630
251
202
C
c c c. c c c
3010 D
3010 D
1259 C 1111 D 961 C 763 D 123 C
em-1 (Solid)
1446 S
1284 M
1203 S
1056 M
722 S
630 S
202.0
(CCI4 soln.)
1258 VW 1111 M 961 VW 763 M 123
(CCUsoln.)
cm"1 (Liquid) 2960 (lOvb)
2960 (lOvb)
1444 (3b) 1284 (7) p 1203 (3) 1052 (4) dp
726 (10b) p
630 (9)
251 (10) p
210 (2b)
3010 (3vb) 3010 (3vb) 1259 (3) 961 (lb)
SF iv-i, gauche vs, gauche Vi).
SF (vi, gauche vs, gauche vi).
SF (gauche vn).
SF (vi3, gauche vi,
gauche v2). SF (vn, gauche v\,
gauche p2).
References
[1] R. S. Mizushima, Y. Morino, Y. Miyahara, and M. Tomura, Sei. Pap. Inst. Phys. Chem. Res. Japan 39, 387 (1942).
[2] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952). [3] IR. L. R. Blaine, J. Res. NBS 67C (Engr. and Instr.) No. 3, 207 (1963).
101
Molftciile:      l-Bromo-2-chloroethane      CH2ClCH2Br (gauche form) Symmetry   Ci Symmetry number <i = 1
No. 165
Sym.
species
No.
Vl V<1
v%
Vi
V5 Vi Vl V%
vv via
Vu Vli Viz Vli
via vu vn
Vis
Approximate type of mode
CH2 a-stretch
CH2 a-stretch
CH2 s-stretch
CH2 s-stretch
CH2 scis.... CH2 scis.... CH2 wag. ... CH2 wTag. ... CH2 twist. . . CH2 twist. . . CC stretch. . CH2 rock... . CH2 rock.... CO stretch.. CBr stretch.. CCC1 deform CCBr deform Torsion.....
Selected value of frequency
3010 D
3010 D
2960 D
2960 D
1428 D 1428 D 1299 C 1260 C 1190 D 1127 C 1025 C 923 C 856 C 664 C 571 C 385 C 251 D 107 D
Infrared
cm 1 (Liquid)
1428	S
1428	S
1299	S
1260	S
1190	M
1127	M
1025	M
923	S
856	s
664	s
571	S
Raman
cm"1 (Liquid) 3010 (3vb)
3010 (3vb)
2960 (lOvb)
2960 (lOvb)
1421 (3b) 1421 (3b) 1299 (1) 1259 (3) 1189 (2) p 1128 (1) dp 1023 (1) 919 (3) p 852 (2) 665 (6) 568 (9) p 385 (3) dp 251 (10) 107 (2b)
Comments
SF (y2, trans v12,
trans vn). SF (vi, trans vn,
trans viz). SF (ví, trans vi,
trans vz). SF (vs, trans vu
trans v 2). OV fo). OV Os).
SF (trans via).
References See No. 164.
102
Molecule:      Fluoroethane CH3CH2F
Symmetry   Cs Symmetry number 0=1
No. 166
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
»1
Vi »3 Vi »5 »6 »7
»8
»10
»11
»12
"li
»14 »15 »16 va »18
CH 3 d-stretch CH 2 s-stretch. CH3 s-stretch.
CH 2 scis.....
CH3 d-deform CHS s-deform. CH2 wag.....
CH3 rock.
CC etreteh. . . CF stretch. . . CCF deform.. CH2 a-stretch
CHS cl-Btrctch
CH8 d-deform CH2 twist. .. CH3 rock.....
CH2 rock. . . . Torsion.....
3003 D 2941 D 2915 D 1479 C 1449 D 1395 C 1365 D
1108 C 1048 D 880 B 415 C 3003 D 3003 D 1449 D 1277 C 1048 D 810 C 243 B
cm 1
(Gas) 3003 VS 2941 2915 S 1479 M 1449 S 1395 S 1365 M (liquid) 1108 VS 1048 VS
880 VS
415
3003 VS 3003 VS 1449 S 1277 1048 VS
810 W
243
cm~l (Liquid) 2986 VS, dp 2941 VS, p 2921 M 1480 W, b, dp 1458 M, b, dp 1393 W, p 1365 YW
1103 S, p 1041 M, h, dp
873 VS, p
419 W, p 2986 VS, dp 2986 VS, dp 1458 M, b, dp 1276 W,b,dp 1041 M,b,dp
815 WV
OV (j>i2, j-i3). OV (vu).
OV (»lt).
OV (vi, vis).
OV (Vl, vis). OV (v,).
OV (*).
References
[1] IR.R. D. C. Smith, R. A. Saunders, J. Rud Nielsen, and E. E. Ferguson, J. Chem. Phys. 20, 847 (1952). [2] IR. E. Catalano and K. S. Pitzer, J. Phys. Chem. 62, 873 (1958).
[3] IR. G. Sage and W. Klemperer, J. Chem. Phys. 39, 371 (1963).
103
Molecule:     Chloroethane     CH3CH2C1 No. 167
Symmetry   Ca Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm"1	
				(Gas)	(Liquid)	
a'	Vl	CH2 s-stretch...........	2967 D	2977 M	2967 M, p	
				(solid)		
	V2	CHa d-stretch...........	2946 C	2946 S	2934 M, p	
	V%		2881 C	2881 S	2883 W, p	
	Vi		1463 D	1463 S		
				(solid)		
	Vs		1448 D	1448 S	1453 M, dp	OV (vu).
		CH3 s-deform...........	1385 C	1385 S	1383 W, dp	
		CH2 wag...............	1289 C	1289 VS	1283 W, p	
	vs.	CH3 rock............	1081 D	1081 VW	1072 M, p	
	V9	CC stretch.............	974 D	974 VS	969 W, dp	OV („„).
	Via	CC1 stretch.............	677 C	677 VS	659 VS, p	
	Vil	CCC1 deform	336 C.	336 M	337 S, p	
a"	Vl2		3014 D	3014 VS	3013 W	
	Vl%		2986 D	2986 VS	2978 W	
	vu	CH3 d-deform...........	1448 D	1448 S	1453 M, dp	OV (,5).
	Viz,	CI I? twist	1251 T)	1251 VW	1248 W, dp	
	vie		974 D	974 VS	969 W, dp	ov w.
	Vl7	CH2 rock...........	786 B	786 M		
	viz	Torsion............, . . .	251 B	251 W		MW: 251 [4].
						
References
[1] IR.R. L. W. Daasch, C. Y. Liang, and J. Rud Nielsen, J. Chem. Phys. 22, 1293 (1954).
2] 7Í. a  AHst, mrl H. J Remrtein, Can. J Chem. 32, 1124 (1954).
3] IR. R. N. Dixon, Spectrochim. Acta 9, 59 (1957).
4] MW D. R. Lide, J. Chem. Phys. 30, 37 (1959).
5] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961).
6] IR. N. T. McDevitt, A. L. Rožek. F. F. Bentley, and A. D. Davidson, J. Chem. Phys. 42, 1173 (1965).
7] IR. F. A. Miller and F. E. Kiviat, Spectrochim. Acta 25A, 1363 (1969).
[8] Th. A. B. Dempster and G. Zerbi, J. Mol. Spectrosc. 39, 1 (1971).
104
Molecule:     Bromoethane     CH3CH2Br No. 168
Symmetry   Cs Symmetry number 6 = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared		Raman	Comments
				cm	-1	cm-1	
				(Gas)		(Liquid)	
a'	V\	CH3 d-stretch...........	2988 C	2988	S	2971 (2b) p	OV (v„).
	>'2	CH2 s-stretch...........	2937 B	2936.	5 S	2924 (2) p	
	Vi	CHs s-stretch...........	2880 B	2879.	8 S		
	Vi	CH2 scis................	1451 D	1451	M	1442 (2b) dp	ov Oi, vii).
	Ví	CH8 d-deform...........	1451 D	1451	M	1442 (2b) dp	OV (Vi, Vli).
	Vi	CH8 s-deform...........	1386 B	1386	M		
	vy		1252 E	{1258	VS	J1248 (2b) p	FR (», + vn).
				\1247	VS		
	vs	CH8 rock...............	1061 D	1061	vw	1069 (1) p	
	vn		964 B	964	s	960 (lb) dp	OV (,l6).
	via	CBr stretch.............	583 B	583	VS	560 (10) p	
	Vll		290 B	290	s	292 (3) p	
a"	Vis	CH2 a-stretch...........	3018 B	3018	s		
	Vl3	CH3 d-stretch...........	2988 C	2988	s	2971 (2b) p	OV (vi).
	Vli		1451 D	1451	M	1442 (2b) dp	OV (ví, n).
	vis	CH2 twist..............	1248 E				CF [71.
	Vit	CH3 rock...............	964 D	964	s	960 (lb) dp	^      L * J* OV (»,).
	"1t		770 B	770	M		
	Vli	Torsion................	247 C	247			MV: 247 [5, 6].
							
References
[1] R. J. Wagner, Z. Phys. Chem. B40, 439 (1938).
[2] R. J. Wagner, Z. Phys. Chem. B45, 69 (1939).
[3] R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 50, 535 (1954).
[4] TR. R. N. DJvoti, Spec-trochiTn. Acta 9, 59 (1957).
[5] MW. D. R. Lide, J. Chem. Phys. 30, 37 (1959).
[6] MW. C. Flanagan and L. Pierce, J. Chem. Phys. 38, 2963 (1963).
[7] IR.Th. T. Shimanouchi and S. Takayama, unpublished.
[8] IR. N. T. McDevitt, A. L. Rozek, F. F. Bentley, and A. D. Davidson, J. Chem. Phys. 42, 1173 (1965).
[9] IR. S. Kinumaki and T. Musha, unpublished.
105
Molecule:      Ethylene imine      C2H5N No. 169
Symmetry   Ca Symmetry number d = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cm~l	
				(Gas)	(Liquid)	
a!	Vl	NH stretch.............	3338 C	3338 W	3302 M, p	
	VI	CHo a-stretch...........	3079 D	3079 S	3059 M, dp	OV (vii).
	Vi	CH2 s-stretch...........	3015 D	3015 S	2999 VS, p	OV („„).
	Vi	CH2 scis...............	1482 C	1482 W	1471 W, p	
	Vf,	Ring stretch............	1211 C	1211 S	1212 VS, p	
	ve	CH2 twist..............	1095 D	1095 S	1088 W, p	
	VI	CH2 wag...............	1090 D	1090 S	1088 W, p	
	Vi	NH bend...............	998 C	998 M	1028 W	
	V9	Ring deform............	856 C	856 VS	855 M, dp	
	vw	CH2 rock...............	773 C	773 S	787 W, dp	
a"	Vll	CH2 a-stretch...........	3079 D	3079 S	3059 M, dp	OV („,).
	via	CH2 s-stretch...........	3015 D	3015 S	2999 VS, p	OV („,).
	Vll	CH2 scis...............	1463 C	1463 W	1452 W, dp	
	vu	CH2 twist..............	1268 C	1268 M	1276 V W	
	fl5	Ml bend...............	1237 C	1237 M	1297 W, p	
	vu	CH2 wag...............	1131 C	1131 M	1130 VW	
	VVJ	Ring deform............	904 C	904 S		
	vis	CH2 rock...............	817 D		817 M, dp	
						
References
[1] IR.R.      H. W. Thompson and W. T. Cave, Trans. Faradav Soc. 47, 951 (1951).
[2] IR. H. T. Hoffman, Jr., G. E. Evans, and G. Glockler.' J. Amer. Chem. Soc. 73, 3028 (1951).
[3] IR.R.       W. J. Potts, Spectrochim. Acta 21, 511 (1965).
106
Molecule:     Methyl formate     HCOOCH3 No. 170
Symmetry   Cs Symmetry number d — 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm~l	cmr1	
				(Gas)	(Liquid)	
a'	Vl	CH 3 d-stretch...........	3045 D	3045 M	3030 (3b)	
	Vi	CH8 s-stretch...........	2969 D	2969 S	2955 (10) p	
	Vi	CH stretch.............	2943 D	2943 S		
	Vi	C = 0 stretch...........	1754 C	1754 VS	1717 (5b) p	
	Vi	CH 3 d-deform...........	1454 D	1454 W		
				(CCUsoln.)		
	ve	CH3 s-deform...........	1445 D	1445 M		
	VI	CH bend...............	1371 D	1371 W	1379 (4b) p	
	Vi	C-0 stretch............	1207 C	1207 VS	1207 (0.5b)	
	Vo,	CH3 rock...............	1166 D	1166 VS	1157 (lb)	
	ľ 10	O-CH 3stretch..........	925 C	925 S	912 (10) p	
	vn	OCO deform............	767 C	767 M	765 (2)	
	v u	COC deform............	318 D	318 M		
a"	ľlS	CHa d-stretch...........	3012 D	3012 M		
	ľ 14	CH 3 d-deform...........	1443 E	1443 W	1440 (3b)	
				(CCU soln.)		
	V Vi	CH 3 rock...............	1168 D	1168 M		
	Vie.	CH bend...............	1032 C	1032 M	1030 (0.5)	
	V VI	C-0 torsion.............	332 D	332 M	332 (3b) p	
	ľ 18	CH 3 torsion............	130 D	130 VW		M¥: 132 [3].
						
References
[1] R. K. W. F. Kohlrausch, Ramanspektren, p. 263 (Edwards Bros., Inc., Ann Arbor, 1945).
[2] IR.R. J. K. Wilmshurst, J. Mol. Spectrosc. 1, 201 (1957).
[3] MW. R. F. Curl, J. Chem. Phys. 30, 1529 (1959).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961).
[5] IR. H. Susi and T. Zell, Spectrochim. Acta 19, 1933 (1963).
[6] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.
107
Molecule:       Methyl formatc-di DCOOCHa
Symmetry   CB Symmetry number d = 1
No. 171
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
v\
Vl "3 Vi
Ví,
ve
vi
vs
v<>
via
vu
viz
vu
vu
vis vie vu vis
CH3 d-stretch. CH3 s-stretch. CD stretch. . . C = 0 stretch.
CHs d-deform.
CHs s-deform. .
CD bend.......
C-O stretch. . . .
CH3 rock......
0-CH3 stretch. OCO deform.. . COC deform.. . . CH3 d-stretch.. CH3 d-deform. .
CH3 rock... CD bend.. . . C-0 torsion. CH3 torsion.
3041 C 2967 C 2216 C 1739 E
1448 E
1441 D 1048 D 1213 C 1157 D 878 C 762 C 315 E 3007 D 1440 E
1164 E 870 E 290 E 130 E
cm-1 (Gas) 3041 M 2967 S 2216 S f 1755 VS { 1716 VS 1448 W (CCUsoln.) 1441 M 1048 M 12J.3 VS 1157 VS 878 S 762 M 315 M 3007 S 1440 W (CCU soln.)
290 M
FR (2i>ie).
CF 12], OV („,). CF [2], OV (via).
CF [2].
References
[1] IR. H. Suai and T. Zell, Speotrochim. Acta 19, 1933 (1963).
[2] IR.Th.      S. Iehikawa, K. Toriyama, and T. Shimanouchi, unpublished.
108
Molecule:      Methyl formate-ds HCOOCD3
Symmetry   Cs Symmetry number d = 1
No. 172
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi CD 3 d-stretch.
V2 CD 3 s-stretch.
vs CH stretch. . .
v4 C = 0 stretch. .
j»5 CD3d-deform.
H CD3 s-deform.
vi CH ip-bend...
va C-0 stretch. .
va CD 3 rock.....
via O-CD3 stretch 0C0 deform..
j>i2 COC deform..
Vis CD3 d-stretch
vu CD3 d-deform.
j»i5 CD3 rock.....
yje CH op-bend. .
vri C-0 torsion. .
vu CDs torsion. .
		cm'	-1
		(Gas)	
2284	D	2284	M
2087	D	2087	M
2931	D	2931	S
1754	C	1754	vs
1060	E	1060	w
1102	E	1102	s
1368	D	1368	M
1210	C	1210	VS
985	D	985	M
877	C	877	M
714	C	714	M
297	E	297	M
2258	D	2258	M
1060	E	1060	W
905	D	905	W
1040	E	1040	w
312	E	312	M
96	E		
cm
OV (vu).
OV (yt).
CF [2].
References See No. 171.
109
Molecule:      Methyl formatc-cU DCOOCD8
Symmetry   Cs Symmetry number 6 = 1
No. 173
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Ra
Comments
»1 V2 V% Vi
Ví
Vf,
v-i
Vn
Vli Vli Vis Vli Vli
vis va
Vl%
CD8 rl-stretch CD 3 s-stretch. CD stretch. . . C = 0 stretch.
CD 3 d-deform. CD3 s-deform.
CD hend.....
C O stretch . .
CD 3 rock.....
O -CDS stretch OCO deform.. COC deform.. CD 3 d-stretch. CD3 d-deform.
CD 3 rock.....
CD op-bend. . C 0 torsion. . CDs torsion. .
	cm"	-i
	(Gas)	
9.291 T>	2291	M
2100 D	2100	M
2210 D	2210	S
1739 E	f 1749	VS
	\ 1719	vs
1060 E	1060	w
1107 D	1107	s
1041 E	1041	V
1203 D	1203	vs
974 D	974	M
840 D	840	M
708 D	708	M
295 E	295	M
2267 D	2267	M
1060 D	1060	W
908 D	908	M
870 D	870	W
280 D	280	M
96 E		
FR (2vie). OV On).
OV 00-CF [1].
Reference
[1] IR.Th.      S. Ichikawa. K. Toriyama, and T. Shimanouchi, unpublished.
110
Molecules      Acetic acid Symmetry Cs
CHaCOOH Symmetry number d = 1
No. 174
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi
V-L
v%
Vi Ví
vz
VI
Vg
vs
no
vn
»12 »18 Vli
vu
Vli
vn
»18
OH stretch. . . . CH3 d-strctch. . CH3 s-stretch.. C = 0 stretch. . CH3 d-deform., CH3 s-deform..
OH bend......
C-0 stretch. . .
CH3 rock......
CC stretch. . . . OCO deform. . CCO deform... CH3 d-stretch. CH3 d-deform.
CH3 rock......
C = O op-bend. C-0 torsion. . CH3 torsion. .
3583 B 3051 B 2944 B 1788 B 1430 C 1382 B 1264 B 1182 B 989 B 847 B 657 B 581 B 2996 B 1430 C 1048 B 642 B 534 B 93 E
cm"1 (Gas) 3583 M 3051 VW 2944 VW 1788 VS 1430 sh 1382 M 1264 M 1182 S 989 M 847 W 657 S 581 M 2996 VW 1430 sh 1048 W 642 S 534 M
SF (Vli).
SF (»,).
CF [3].
References
[1] IR.     W. Weltner, J. Amer. Chem. Soc. 77, 3941 (1955).
[2] IR.     J. K. Wilmshurst, J. Chem. Phys. 25, 1171 (1956).
[3] IR.      M. Haurie and A. Novak, J. Chim. Phys. 62, 137 (1965).
[4] IR.      M. Ohara and T. Shimanouchi, unpublished.
Ill
Molecule:     Acetic acid-di CH3COOD
Symmetry   C3 Symmetry number «5 = 1
No. 175
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments	
				cm-1	cmr1		
				(Gas)			
a!	V\	CH3 d-stretch...........	3039 B	3039 V¥			
	V2	CH3 s-stretch...........	2952 B	2952 VW			
	V3	OD stretch.............	2642 B	2642 M			
	Vi	C = 0 stretch...........	1775 B	1775 VS			
	Vl	CH3 d-deform...........	1440 C	1440 sh		SF (k14).	
	Vu	CH3 s-deform...........	1383 B	1383 S			
	VI	OO stretch............	1270 B	1270 S			
	vg	CH3 rock...............	990 D	990 sh			
	vs	OD bend...............	955 B	955 S			
	do		840 B	840 W			
	vu	OCO deform............	609 B	609 M			
	Vli	CCO deform............	543 B	543 M			
a"	Vis	CH3 d-stretch...........	2997 D	2997 VW			
	Vu	CH3 d-deform..........	1440 C	1440 sh		SF Os).	
	Vli	CHs rock...............	1052 B	1052 W			
	vu	C = 0 ip-bend...........	603 B	603 M			
	vn		415 B	415 M			
	via	CH3 torsion............	93 E			CF [3].	
							
References
See No. 174.
112
Molecule:      Dimelhylether CH3OCH3
Symmetry   C2v Symmetry number d = 2
No. 176
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
a2
VI V2 VS Vé Ví Vt VI Vi V9 V10
vu
VU Vis Vli
vis vis
Wl7 VIS V19
V20
CH3 d-stretch CH3 s-stretch. CH3 d-deform CH3 s-deform.
CH3 rock.....
CO s-stretch. . COC deform.. CH3 d-stretch CHs d-deform
CH3 rock.....
Torsion......
CH3 d-stretch CHs s-stretch. CH3 d-deform CH3 s-deform. CH3 rock.....
CO a-stretr.ti
CH3 d-stretch CH3 d-deform
CH3 rock.....
Torsion......
2996 B 2817 B 1464 D 1452 D 1244 B
928 B
418 C 2952 C 1464 D 1150 C
203 E 2996 B 2817 B 1464 D 1452 D 1227 C 1102 B 2925 B 1464 D 1179 B
242 C
cm~L (Gas) 2996 S 2817 S 1464 M 1452 M 1244 W 928 S 418 M ia ia ia ia 2996 S 2817 S 1464 M 1452 M
1102 VS 2925 S 1464 M 1179 VS 242 W
cm~L (Liquid) 2989 S 2815 VS, p
1452 S, dp
922 S, p 428 M, p 2952 S
1150 M, d
2989 S 2815 VS, p
1452 S, dp 1227 W 1104 M, dp
1170 sh
SF
CF [3]. OV (vi). OV M. OV („,).
OV (V4).
OV (vs).
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. R. C. Taylor and G. L. Vidale, J. Chem. Phys. 26, 122 (1957).
3] IR.R. Y. Kanazawa and K. Nukada, Bull. Chem. Soc. Japan 35, 612 (1962).
4] IR. W. G. Fateley and F. A. Miller, Spectrocbim. Acta 18, 977 (1962).
5] IR. J.-P. Perchard, M.-T. Forel, and M.-L. Josien, J. Chim. Phys. 61, 632 (1964).
[6] Th. T. Shimanouchi and M. Oka, unpublished.
113
Molecule:       Diiiielliylelher-ds CII3OCD3
Symmetry   C8 Symmetry number ô
No. 177
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi vz
Vz Vi Ví Vi
vi vs
Vi
V10
Vli
VYl
WlS
Vli
vis vu vir
Vli V19 V 20 ^21
CH3 d-stretch. CH s s-stretch. CD3 d-stretch. CDs s-stretch. CH s d-deform CH3 s-deform.
CH 8 rock.....
CO a-stretch., CD3 s-deform. CD 3 d-deform
CD3 rock.....
CO s-stretch. .
COC deform.. CH3 d-stretch CD3 d-stretch CH3 d-deform
CH» rock.....
CD3 d-deform
CD3 rock.....
Torsion......
Torsion......
2992 B 2819 B 2244 B 2058 B 1465 C 1453 C 1212 B 1156 C ]]]] B 1061 C 947 C 860 C 395 E 2932 B 2189 B 1462 D 1156 C 1061 C 901 C 227 E 164 E
cm"1 (Gas) 2992 S 2819 S 2244 S 2058 S 1465 M 1453 M 1212 M 1156 VS 1111 S 1061 M 947 W 860 M
2932 S 2189 S 1462 M 1156 VS 1061 M 901 W
cm
SF („„)• SF (.i8).
CF [2],
SF (,.8). SF W.
CF [2]. CF [2].
References
[1] IR. J.-P. Perchard, M.-T. Forel, and M.-L. Josien, J. Chim. Phys. 61, 632 (1964). [2] Th.      T. Shimanouchi and M. Oka, unpublished.
114
Molecule: Allene Symmetry D2(i
CH2CCH2
Symmetry number «j = 4
No. 178
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
ai
bl
62
vi	
V2	CH2 scis................
Vi	CC stretch.............
Vi	CH2 twist..............
vs	CH2 s-stretch...........
Vt	CC stretch.............
n	CH2 scis................
Vg	CH2 a-stretch...........
"9	CH2 rock...............
vvi	CH2 wag...............
v\\	CCC deform............
3015 A 1443 A 1073 A 865 C
3007 A 1957 C
1398 C
3086 A 999 A 841 A 355 A
cm-1 (Gas)
865
3006.7 1957
1398
3085.5 999.1 840.8 355.3
(Gas) 3015.0 1442.6 1072.6
865 (liquid)
1960 (liquid) 1421 (liquid)
References
[1] IE.E. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[21 IR. C. H. Miller and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A,200, 1 (1949).
[3] IR.R. R. C. Lord and P. Venkateswarlu, J. Chem. Phys. 20, 1237 (1952).
[41 IR. J. Overend and H. W. Thompson, J. Opt. Soc. Amer. 43, 1065 (1953).
[5] R. B. P. Stoicheff, Can. J. Phys. 33, 811 (1955).
[6] IR. K. N. Rao and E. D. Palik, J. Chem. Phys. 23, 2112 (1955).
[7] IR. J. Overend and H. W. Thompson, Trans. Faraday Soc. 52, 1295 (1956).
[8] IR. K. N. Rao, A. H. Nielsen, and W. H. Fletcher, J. Chem. Phys. 26, 1572 (1957).
[91 IR. K. N. Rao and E. D. Palik, J. Mol. Spectrosc. 1, 24 (1957).
[101 IR. J- Overend and B. L. Crawford, J. Chem. Phys. 29, 1002 (1958).
[11] R. S. Brodersen and E. H. Richardson, J. Mol. Spectrosc. 4, 439 (1960).
[121 IR- L M. Mills, W. L. Smith, and J. L. Duncan, J. Mol. Spectrosc, 16, 349 (1965).
[13] IR. A. G. Maki and R. A. Toth, J. Mol. Spectrosc. 17, 136 (1965).
115
Molecule:      Methylacetylene      CH3CCH No. 179
Symmetry   C3v Symmetry number d = 3
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cmr1	
				(Gas)	(Liquid)	
Ol	V\	CH stretch.............	3334 C	3334	3305 M	
	vi	CH3 s-stretch...........	2918 E	/2941 M	J2941 VS, p	FR (ví + 2v7) [2].
				\2881		
	v%	C = C stretch...........	2142 A	2142.2 M	2142 VS, p	
	Vi		1382 D		1382 S, dp	
	Ví	C-C stretch............	931 C	930.7 W	930 S, p	
					(gas)	
e	ve	CH3 d-stretch...........	3008 A	3008.3 M	2971 M	
	Vi		1452 B	1452 M	1448 M	
	v%	CH3 rock...............	1053 A	1052.5 W	1035 W	
	vs	CH bend...............	633 C	633 S	643 S, dp	
	vio	CCC bend..............	328 C	328 W	336 VS, dp	
References
[1] R.        G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). [2] IR.      D. R. J. Boyd and H. W. Thompson, Trans. Faraday Soc. 48, 493 (1952). [3] Th.      J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
Molecule:      Methylacetylene-di CH3CCD
Symmetry   C3v Symmetry number d = 3
No. 180
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Ra
Comments
vi
Vi Ví Vi Vb
ve vi
Vi
no
CH3 s-stretch.
CD stretch. . . C=C stretch. CH3 s-deform. C-C stretch. . CH3 d-stretch CH3 deform. .
CH3 rock.....
CD bend.....
CCC bend... .
	cm 1
	(Gas)
2920 E	(2941.0 M
	\2881.0 M
2617 B	2616.8 S
2060 C	2060.3 W
1378 E	1378 W
886 E	
3009 B	3008.9 M
1454 B	1453.5 M
1051 B	1051.0 W
498 B	497.5 S
314 B	314 M
FR (2vi) [1].
OV
CF [1].
References
[i] IR. [2] Th.
R. J. Crieenthwarte and H. W. Thompson, Trane. Faraday Soo. SO, 212 (1954). J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
116
Molecule:      Methyl-d3- acetylene CD3CCH
Symmetry   C3v Symmetry number d = 3
No. 181
Sym.
species
No.	Approximate type of mode	Selected value of frequency	Infrared
			cm"1
			(Gas)
	CH stretch.............	3336 A	3335.8 S
V2	CD 3 s-stretch...........	2110 E	Í2121.0 M
			\2077.0 M
vs	C = C stretch	2142 A	2142.0 M
Vl	CD 3 s-deform...........	1115 B	1115 M
Vf,		830 B	830 W
vs		2235 A	2234.9 M
Vl	CD3 d-deform...........	1048 A	1048.2 M
v%		835 A	835.4 W
vs	CH bend...............	633 B	633 S
via	CCC bend..............	305 B	304.5 M
Raman
Comments
ai
\ \
FR {vt + 2vi) [2].
OV (w). OV (,.).
References
[1] IR. M. T. Christensen and H. W. Thompson, Trans. Faraday Soc. 52, 1439 (1956). [2] Th.      J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).
Molecule:      Methylacetylene-d4 CD3CCD Symmetry   C3v Symmetry number d
No. 182
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Vl V2
Ví Vi
vs
Vi Vl Vg VS
vm
CD stretch. . CD 3 s-stretch.
C = C stretch. CD3 s-deform, C—C stretch . .
CD3 d-stretch CD3 d-deform
CD 3 rock.....
CD bend.....
CCC bend....
	cmr1
	(Gas)
2616 A	2616.3 VS
2110 E	Í2121 M
	\2077 M
2008 A	2008.4 W
1110 A	1110.1 M
810 E	
2235 A	2234.8 M
1048 A	1048.2 M
834 A	834.4 W
492 B	492 VS
294 B	294 M
FR („, + 2v7) [2].
CF [1].
References See No. 181.
117
Molecule:      Malononitrile NCCH2CN
Symmetry   C2v Symmetry number 6 = 2
No. 183
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
ai
«2 fcl
"1 "2 "3 "4 "5
"G "7
n
C9
"11
"12
"la
"14 "15
CH2 s-stretch CN s-stretch.
CH2 scis.....
CC s-stretch. CCC deform. CCN bend... CH2 twist. . . CCN bend...
CN a-stretch. CH2 wag.... CC a-stretch. CCN bend... CH2 a-stretch CH2 rock.... CCN bend. . .
2935 C 2275 C 1395 C 890 C
582 167
1220 367
2275
1318 982 366
2968 933 337
cm 1 (Liquid) 2935 VS 2275 M 1395 VS 890 S 582 M
1220 V\v
371 M 2275 M 1318 W
982 S
366 S 2968 VS
933 M
337 S
cm 1 (Liquid) 2929 (5) 2263 (7) 1386 (4) 892 (5) 574 (3b) 167 (10) 1214 (3) 367 (10) 22C3 (7) 1310 (2) 975 (1) 367 (10) 2960 (1)
SF („).
SF ("12). SF (vs).
SF (,s).
References
[1] It.
[2] IR.Th.
[3] IR.R.Th.
K. W. F. Kohlrausch and G. Prinz Ypsilanti, Z. Phvs. Chem. B29, 274 (1935).
F. Halverson and R. J. Francel, J. Chem. Phys. 17,'694 (1949).
T. Fujiyama and T. Shimanouchi, Spectrochim. Acta 20, 829 (1964).
Molecule:      Malononitrile-d2      NCCD2CN No. 184
Symmetry   C2v Symmetry number d = 2
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cmr1	cmr1	
				(Liquid)	(D20 soln.)	
«i	"i	CD2 s-stretch...........	2146 C	2146 S	2146 (4)	
	VI	CN s-stretch............	2272 C	2272 M	2273 (8)	SF (vs).
	Vs	CD 2 scis................	1037 C	1037 S	1033 (3)	
	"4	CC s-stretch............	858 C	858 M	854 (5)	
	"5	CCC deform............	577 C	577 M	581 (2)	
	"6	CCN bend..............	163 C		163 (4)	
	Vl		892 C	ia, 892 YW	892 (1)	
	v%	CCN bend..............	356 C	ia	356 (4)	SF ("12).
6i	Vs		2272 C	2272 M	2273 (8)	SF (,2).
	"10	CD2 wag...............	1153 C	J1165 M	1162 (0.5)\	FR ("i2 + "u).
				\1142 M	1130 (0.5)/	
	"11	CC a-stretch............	829 C	829 M	828 (1)	
	"12	CCN bend..............	356 C	356 S	356 (4)	SF ("S).
62	"13	CD2 a-stretch...........	2230 C	2230 S	2228 (2)	
	"14	CD« rock...............	795 C	795 W		
	"15	CCN bend..............	302 C		302 (1)	
						
Reference
[1] IR.R.Th.      T. Fujiyama and T. Shimanouchi, Spectrochim. Acta 20, 829 (1964).
118
Molecule     Propenal CH2CHCHOa
Symmetry   Ce Symmetry number d = 1
No. 185
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi CH2 a-stretch..
v2 CH(j3) stretch..
vs CH2 s-stretch. .
Vi CH(a) stretch..
vs CO stretch. . . .
»6 C=C stretch . .
7J7 CH2 scis.......
vg CH(a) ip-bend.
ví CH(jS) ip-bend.
»io C-C stretch. ..
vn CH2 rock......
»12 CCO deform...
»18       CCC bend.....
vu CH(/3) op-bend
no CH(a) op-bend
vie        CH2 wag......
vn       CH2 twist.....
vu CC torsion. . . .
	cm 1
	(Gas)
3103 C	3103 M
3028 D	3028 M
	(sobd)
3000 D	3000 M
2800 C	2800 S
1724 C	1724 VS
1625 C	1625 M
1420 C	1420 S
1360 C	1360 M
1275 C	1275 W
1158 C	1158 S
912 C	912 S
564 C	564 M
327 C	327 M
993 B	993 S
980 E	
959 B	959 S
593 C	593 S
157 C	157 M
CF [1, 2].
* Numbering of atoms: OHaCHCHO. References
[1] IR. J. C. D. Brand and D. G. Williamson, Disc. Faraday Soc. 35, 184 (1963). [2] IR.      R. K. Harris, Spectrochim. Acta 20, 1129 (1964).
119
Molecule:       Cyclopropane CbHb
Symmetry   D3h Symmetry number 6 = 6
No. 186
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm"1	
				(Gas)	(Gas)	
Ol'		CH2 s-stretch...........	3038 C	ia	3038 S, p	
	y2	CH2 scis...............	1479 D	ia	J1504 W, p	\FR (2,14).
					\1453 W, p	)
		Ring stretch............	1188 C	ia	1188 S, p	
Ol"	Vi	CH2 twist..............	1126 D	ia,	ia,	
				1126 VW	1133	
	Vi	CH2 wag...............	1070 D	ia,	ia	OC (vi + Vio).
				1075		
				(solid)		
o2"	Vi	CH2 a-stretch...........	3103 C	3103 S	ia	
	V7	CH2 rock...............	854 C	854 S	ia	
e'	"8	CH2 s-stretch...........	3025 C	3025 VS	3020 VS, p	
	Vi	CH2 scis...............	1438 C	1438 M	1442 M, dp	
	via	CH2 wag...............	1029 C	1029 S	1023 VW	
					(liquid)	
	Vll	Ring deform............	866 C	866 VS	866 S, dp	
e"	vn	CH2 a-stretch...........	3082 C	ia	3082 S. dp	
	vu	CH2 twist..............	1188 C	ia	1188 M	
	Vli		739 C	ia	739 W, dp	
References [1] IR.R.
[2] [3] [4] [5] [6]
IR.R.
IR.Th.
R.
IR.
IR.
G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there. A. W. Baker and R. C. Lord, J. Chem. Phys. 23, 1636 (1955).
Hs. H. Günthard, R. C. Lord, and T. K. McCubbin, Jr.. J. Chem. Phys. 25, 768 (1956). P. M. Mathai, G. G. Shepherd, and H. L. Welsh, Can. J. Phys. 34, 1448 (1956). C. Brecher, E. Krikorian, J. Blanc, and R. S. Halford, J. Chem. Phys. 35, 1097 (1961). J. L. Duncan and D. C. McKean, J. Mol. Spectrosc. 27, 117 (1968).
120
Molecule:       Cyclopropane-de CjD6
Symmetry Symmetry number d = 6
No. 187
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
ai
ai" a 2'
a2" e'
vi
V2 Vi V5
vs V7
vs v» via
Vll
V12 vis
vu
CD2 s-stretch.
CD 2 scis.....
Ring stretch. . CDS twist. . . .
CD 2 wag.....
CD 2 a-stretch CD2 rock. . . . CD2 s-stretch
CD 2 scis.....
CD2 wag.....
Ring deform. CD 2 a-stretch CD2 twist. ..
CD2 rock
2236 C 1274 D 956 C 800 D
870 D
2336 C 614 C
2211 C
1072 C 885 C 717 C
2329 C 940 E
528 C
cm 1 (Gas)
ia
ia
ia
ia, 800 VW
ia, 875 (solid) 2336 VS 614 W 2211 VS 1072 S 885 M 717 VS
ia
ia
ia
cm"1 (Liquid) 2236 VS, p 1274 S, p 956 S, p ia
ia ia
2204 W, dp 1068 W, dp 884 M, dp 721 M, dp 2329 S, p
CF [2]. CF [2], OC
("5 + Vll).
528 W, dp
CF [2], OC (2vn).
References
[1] IE.R.       A. W. Baker and R. C. Lord, J. Chem. Phys. 23, 1636 (1955).
[2] IR.Th. Hs. H. Giinthard, R. C. Lord, and T. K. McCubbin, Jr., J. Chem. Phys. 25, 768 (1956). [3] IR. J. L. Duncan and D. C. McKean, J. Mol. Speetrosc. 27, 117 (1968).
121
Molecule:      Ethylcyanide CH3CH2CN
Symmetry   Cs Symmetry number d = 1
No. 188
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm"1	
				(Liquid)	(Liquid)	OV {vn).
a1	»1	CH5 d-stretch...........	3001 c	3001 VS	2999 s	
	Vi	(H2 s-stretch...........	2955 C	2955 VS	2949 VS, p	
	»3	CHs s-stretch...........	2900 C	2900 S	2898 S, p	
	Vi	CN stretch.............	2254 C	2254 VS	2251 VS, p	
	Vi	CHs d-deform...........	1465 c	1465 S	1466 VS, p	SF (vie).
	»6	CH2 scis................	1433 C	1433 S	1136 M. p	
	Vi	CH 3 s-deform...........	1387 C	1387 M	1374 VW. p	
	vs	CH» wag...............	1319 C	1319 M	1322 W, p	
	vs		1077 C	1077 S	1078 M, p	
	via	CC stretch.............	1005 C	1005 M	1010 S, p	
	Vll	CH 8 rock...............	836 C	836 W	838 S, p	
	Vli	CCC deform........	545 C	545 M	548 M, p	
	Vis	CCN bend.............	226 c	226 M	226 M, p	
a"	Vli	CH 3 d-stretch...........	3001 C	3001 VS	2999 S	OV (vi).
	vn	CH2 a-stretch...........	2849 C	2849 S	2850 M	
	vie		1465 C	1465 S	1466 VS, dp	SF (vb).
	vn		1256 C	1256 VW	1270 VW, dp	
	^18	CH3 rock	1022 E			CF [2].
	»19	CHS rock...............	786 C	786 M	784 VW, dp	
	»20	CCN bend.............	378 C	378 M	378 M, dp	
	V" 1	Torsion	222 C			MW 12J.
						
References
[1] IR.R. N. E. Duncan and G. J. Janz, J. Chem. Phys. 23, 434 (1955).
[2] MW. V. W. Laurie, J. Chem. Phys. 31, 1500 (1959).
[3] IR.R.Th. T. Fujiyama, Bull. Chem. Soc. Japan 44, 89 (1971).
122
Molecule:     Acetone CH3COCH3
Symmetry   C2V Symmetry number tf = 2
No. 189
Sym. species
No.
Vi Vi Vi Vi
v*
Vi
Vi
vi
vio
vii
Vli
vis
Vli Vli Vli v a
Vli Vli
Via
Vil
va
ViS Vii
Approximate type of mode
Cir., d-sireieh ....... 3019 C
CH3s-stretch........... 2937 D
CO stretch............. 1731 C
CH3 d-deform........... 1435 C
CHss-deform........... 1364 C
CHjrock............... 1066 C
CC stretch............. 777 C
CCC deform............ 385 C
CHS d-stretch........... 2963 E
CH3d-deform........... 1426 E
CH3rock............... 877 E
Torsion................ 105 D
CH3 d-stretch........... 3019 C
CH3s-stretch........... 2937 D
CHS d-deform...........1 1410 C
Selected value of frequency
CH3 s-deform.
CC stretch. . .
CH3 rock.....
CO ip-bend... CH3 d-stretch. CH3 d-deform.
CH 3 rock.....
CO op-bend. . Torsion......
1364 C 1216 C 891 C 530 C 2972 C 1454 C 1091 C 484 C 109 D
Infrared
cm~L
(Gas) 3018.5 S 2937 S 1731 VS 1435 S 1363.5 VS
Raman
777 W 385 W
ia ia ia ia
3018.5 S 2937 S 1410 S 1363.5VS 1215.5 VS
891 M
530 S 2972 S 1454 S 1090.5 M
484 W
109
cmr1 (Liquid) 3005.5 S 2922    VS, p 1710.5 S, p
1430 1356 1066 787 393
Comments
S
~w
M, p VS.p W, dp
3005. 2922
5 S, dp VS
1221 M, dp 902.5 W, dp 531    M, dp
2967 S
493    W, dp
SF (?-,»). SF (vu).
SF (vie).
CF [4]. CF [4]. CF [4]. CF[4];MW:102[1]. SF („0. SF („2).
SF (vb).
MW: 102. [1].
References
[1] MW. [2] IR. [3] IR.R.Th. [4] IR.R.Th. [51 IR.R.Th. [6] R.
J. D. Swalen and C. C. Costain, J. Chem. Phys. 31, 1562 (1959). W. G. Fateley and F. A. Miller, Spectrochim. Acta 18, 977 (1962). P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966). G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966). M. Mikami, Ph.D. Thesis, (University of Tokyo, 1969). T. Fujiyama and T. Shimanouchi. Bull. Chem. Soc. Japan, in press.
123
Molecule: Acetone-Symmetry Ca
a. a-d3 CH3COCD3 Symmetry number d = 1
No. 190
Sym.
species
No.
V2
Vs VA
Vi
VI VB Vi) Vw
VII Viz VIS Vli VlS
vie
Vll Viz
vw vw
V21
Vl$ V2i
References
[1] IR.R.Th. [2] IR.R.Th.
Approximate type of mode
CH3 d-stretch. CH3 s-stretcb. CDS d-stretch. CD3 s-stretch.
CO stretch. . . . CH3 d-deform, CHs s-deform. CC stretch. . . CD3 s-deform.
CHS rock.....
CD3 d-deform.
CD 3 rock.....
CC stretch____
CO ip-bend.. . CCC deform CH8 d-stretch. CD3 d-stretch. CH3 d-deform.
CH3 rock.....
CD3 d-deform. CD 3 rock.....
CO op-bend. CH3 torsion. CDS torsion.
Selected value of frequency
3018 C 2922 C 2265 C 2115 E
i C C
c c c c
1734 C 1430 C 1360 1225 1058 1021 1003 781 740 C 502 C 352 C 2968 C 2222 C 1447 C 1035 C 999 C 764 D
438 C 106 E 78 E
Infrared
cm 1 (Gas) 3017.5 S
2265	M
2150	WW
2095	vw
1734	VS
1430	s
1360	VS
1224.5 VS	
1021	s
781	w
735	w
501	5 S
352	w
2968	S
2222	M
1447	S
1035	s
999	S
764	M
(solid)	
438	
Raman
cmr1 (Liquid) 3004.5 S 2921.5 VS, p 2256 S 2141.5VS,p 2095.5 S, p 1706 S 1427.5 M 1361.5 VW 1227.5 W 1057.5 W 1029.5 W 1003    M, p 780.5 VW 740   VS, p
356.5 W 2965 S 2217.5 S
444 W
Comments
FR (2.
CF [2]. CF [2].
G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966). M. Mikami, Ph.D. Thesis, (University of Tokyo, 1969).
124
Molecule:      Acetone-d6 CD3COCD3
Symmetry  C2v Symmetry number <J = 2
No. 191
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
ci vi CD3 d-stretch.
vi CD3 s-stretch.
Vi CO stretch. . .
Vi CD3 s-deform.
P5 CD3 d-deform,
vt CD3 rock.....
vi CC stretch. . .
vt, CCC deform..
a<t Vi CD3 d-stretch,
via CD3 d-deform
vu CD3 rock.
vis Torsion......
61 vu CDg d-stretch.
yi4 CD3 s-stretch.
vis CC stretch. . .
vu CD 3 s-deform.
ľi7 CD3 d-deform
y is CD 3 rock.....
vw CO ip-bend...
P20 CD 3 d-stretch
vu CD 3 d-deform
V22 CD 3 rock.....
vis CO op-bend. .
ľ24 Torsion......
2264 C 2123 C 1732 C 1080 C 1035 D 887 C 689 C 321 C 2219 E 1021 E 669 E 75 E 2264 C 2123 C 1242 C 1035 D 1004 C 724 D
475 C 2227 C 1050 C 960 C 405 C 79 E
(Gas) 2263.5 S 2123 W 1732 VS 1080 M 1035 M 887 W
689 321
W W
ia ia ia ia
2263.5 S 2123 W 1241.7VS 1035 M 1004 M
724 W (solid)
475 S 2226.5 S 1050 S
960 M
405 W
cmr1 (Liquid)
2108.5 VS, p
1700.5 S
1088    M, p
1036 M 889   M, p 695.5 VS, p 330   VW, dp
2256.5 S
1248.5 VW 1036 M 1006 sh
478 W, dp 2222 S
410   VW, dp
SF (vu). SF (vu).
CF [3j. CF [3]. CF [3]. CF [3]. SF (vi). SF (k2).
CF [3].
References
1] IR.R.Th. P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).
2] IR.R.Th. G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966).
3J IR.R.Th. M. Mikami, Ph.D. Thesis (University of Tokyo, 1969).
125
Molecule: Propane Symmetry C2r
CH3CH2CH3 Symmetry number d = 2
No. 192
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
«1
<z2
61
vi
VI
vs
Vi Vs
vs
Vl Vi Vi
v 10 vu
Vu
vn vu
Vis
vu vn
Vis J'19 V20 ^21
V22
Vis
vu
V2S V2S V27
CH3 d-stretch CH 3 s-stretch. CH 2 s-stretch. CH3 d-deform
CH2 scis.....
CH3 s-deform.
CH 3 rock.....
CC stretch. . . CCC deform.. CH 3 d-stretch CH3 d-deform CH2 twist. ...
CH3 rock.....
Torsion......
CHs d-stretch CH3 s-stretch. CH3 d-deform CH3 s-deform.
CH2 wag.....
CC stretch. . .
CH 3 rock.....
CHS d-stretch CHa a-stretch CH3 d-deform
CH3 rock.....
CH2 rock.....
Torsion......
2977 C 2962 D 2887 C 1476 C 1462 C 1392 C 1158 C 869 C 369 C
2967 C 1451 C 1278 C
940 D a216 C
2968 C 2887 C 1464 C 1378 C 1338 C 1054 C
922 C 2973 C 2968 C 1472 C 1192 C
748 C a268 C
cm~L (Gas) 2977 2962 2887 1476 1462 1392 1158 869 369
ia 2968 2887 1464 1378 1338 1054
922 2973 2968 1472 1192
748
cmr1 (Liquid)
1152 W 867 S 375 W
2967 M
1451 S
1278 W 940 VW
MW [10,11].
1338 M 1054 M
MW [10,11].
a These values are in agreement with the results of neutron-inelastic scattering experiment (D. M. Grant, R. J. Pugmire, and R. C. Livingston, J. Chem. Phys. 52, 4424 (1970)).
References
[1] IR. D. M. Gates, J. Chem. Phys. 17, 393 (1949).
[2] IR. H. L. McMurry, V. Thornton, and F. E. Condon, J. Chem. Phys. 17, 918 (1949).
[3] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).
[4] IR. J. J. Comeford and J. H. Gould, J. Mol. Spectrosc. 5, 474 (1960).
[5] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).
[6] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).
[7] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).
[8] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).
[9] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).
[10] MW. E. Hirota, C. Matsumura, and Y. Morino, Bull. Chem. Soc. Japan 40, 1124 (1967).
[11] MW. J. R. Hoyland, J. Chem. Phys. 49, 1908 (1968).
126
Molecule:     Propane-2,2-d2 CH3CD2CH3
Symmetry   C2v Symmetry number d = 2
No. 193
Sym.
species
01
a2
4i
No.
V2
VS
Vi
Ví
VS
Vi
Vi
ľ9
V10
Vil
V12
V13
V14
Vl5
Vl6
V17
V18
V19
V20
V21
V22
V2S
V24
V26
V26
V27
Approximate type of mode
CH3 d-stretch.. CH s s-stretch. . CD2 s-stretch.. CH 3 d-deform., CH3 s-deform..
CH 3 rock......
CD2 scis.......
CC stretch CCC deform... CH3 d-stretch. CH3 d-deform.
CH 3 rock......
CD2 twist.....
Torsion......
CH3 d-stretch. CH3 s-stretch. CH3 d-deform. CH3 s-deform. CC stretch. . .
CH 3 rock.....
CD2 wag.....
CH3 d-stretch. CD 2 a-stretch. CH3 d-deform.
CH3 rock.....
CD2 rock.....
Torsion......
Selected value of frequency
Infrared
	cm.-1
	(Gas)
2974 C	2974
2883 C	2883
2141 C	2141
1459 C	1459
1392 C	1392
1207 D	1207
1064 C	1064
843 C	843
362 E 2956 E	
	ia
1453 E	ia
1083 E	ia
777 E	ia
a208 E	ia
2974 C	2974
2883 C	2883
1461 C	1461
1374 C	1374
1203 C	1203
964 C	964
829 C	829
2963 C	2963
2182 C	2182
1476 C	1476
1146 C	. 1146
622 C	622
*217 E	
	
Šaman
Comments
CF [5].
OC (f„ + v18) [4]. CF [5].
OC (vi2 + vie) [4]. CF [5J.
OC (vi8 - vu) [4]. SF („O. SF 0>2).
CF [4].
a Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CHSCH2CH References
1] IE.        H. L. McMurry auj V. TWulou, J. CUeui. Phys. 18, 1515 (1950). 2] IK.      H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951). 3] Th.     H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961). 4] IR.      J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965). '5] Th.      T. Shimanouchi and T. Ueda, unpublished.
6] Th.      J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).
127
Molecule:      Propane-1.1,1-d, CILCILCDs
Symmetry   Ca Symmetry number d = 1
No. 194
No.
"1
"2
v%
"4
"s
"6 "7
"8 "9
"10 vu
"12 "13 "14 "15 "16 "17 "18 "19 "20 "21 "22 "23 "24 "25 "26 "27
Approximate type of mode
CH3 d-stretch.. CH3 s-stretch. . CH2 s-stretch. . CD3 d-stretch. CD 3 s-stretch. . CH2 scis......
CH3 d-deform. CH3 s-deform.
CH2 wag......
CC stretch. . .
CH3 rock.....
CD3 d-deform. CD3 s-deform. CC stretch. . .
CD 3 rock.....
CCC deform.. CH8 d-stretch. a-stretch. d-stretch. d-deform. twist....
rock.....
d-deform.
rock.....
rock.....
torsion. .
CD2
CD 3
CH3
CH2
CH3
CD3
CH2
CD3]
CH3
CD 3 torsion.
Selected value of frequency
C C C C
2966 C
2934 D 2882 C 2225 C 2075 C 1461 D
1460 D 1383 C 1332 1132 1101
1062 999 D 846 C 750 C 339 E
2966 C
2935 C 2214 C
1461 D 1285 D 1129 C
1063 C 831 C 660 C »216 E "161 E
Infrared
cm.-1 (Gas) 2966 2934 2882 2225 2075 1461 1460 1383 1332 1132 1101 1062 999 846 750
2966 2935 2214 1461 1285 1129 1063 831 660
Raman
Comments
CF [2]. SF {vi).
SF ("6).
CF [2]. CF [2].
* Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CHSCH2CH3
References
[1] IR.      J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta. 21, 543 (1965). [2] Th.      T. Shimanouchi and T. Ueda, unpublished.
[3] Th.      J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).
128
Molecule:      Propaiie-l,l,l,3,3,3-d6 CD3CH2CD3 Symmetry   C2v Symmetry number d = 2
No. 105
Sym. species
Ol
a2
No.
VI
Vi Vi Vi Vi V«
vi
fs vs
VW
y 11 v 12 vn vu
Vli ľl6 V17 ľ 18 V19 V20 Vil Vil
vis
Vli V2i V26 ľ 27
Approximate type of mode
CH 2 s-stretch. CD 3 d-stretch. CD8 s-stretch.
CH2 scis......
CD 3 s-deform. CD 3 d-deform.
CD 3 rock.....
CC stretch.... CCC deform.. CD3 d-stretch. CH2 twist.... CD3 d-deform.
CD 3 rock.....
Torsion......
CD3 d-stretch. CDs s-stretch.
CH2 wag.....
CC stretch. . . CD3 d-deform. s-deform.
rock.....
a-stretch. d-stretch. d-deform.
rock.....
rock.....
CDS CDS CH2 CD 3 CDa CH2 CD3
Torsion.
Selected value of frequency
2883 C 2225 C 2091 C 1467 C 1098 E 1066 C 962 E 711 D 315 E 2222 E 1257 E 1052 E 700 E "142 E
2227 C 2091 C 1331 C 1131 C 1066 C 920 E 725 C 2929 C 2225 C 1087 C 1066 D 640 C *173 E
Infrared
cm 1 (Gas) 2883 2225 2091 1467
Raman
1066 962 711
ía ia ia ia ia
2227 2091 1331 1131 1066 920 725 2929 2225 1087 1066 640
Comments
SF (vis). SF (*„).
CF [4]. SF (vn).
CF [4]. CF L4]. CF [4]. CF [4]. CF [4].
OC (vii + Vil,
vn — 2vu) [3].
SF (vs).
SF (v*).
SF (vi).
OC (y2i + V27
- vu) m.
" Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CH3CH2CH3. References
11 IR.      H. L. McMurry and V. Thornton, J. Chem. Phys. 19,1014 (1951). 21 Th.      H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961). 31 IR.      J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965). 41 Th.      T. Shimanouchi and T. Ueda, unpublished.
[51 Th.      J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).
129
Molecule:      Propane-dg CD3CD2CDS
Symmetry   C2v Symmetry number o = 2
No. 196
Sym.
species
at
No.
"i
^2 ^3 Vi Vi Vi Vi Vi Vä
via vn
V\2
v\s
V\i
V\i Vit,
vn v\% vn via
Vil Vit Vis Vu Vi*, Vi«, Vil
Approximate type of mode
CD, d-stretch. CD3 s-stretch. CD2 s-stretch. CD3 s-deform.
CD2 scis.....
CD 3 d-deform.
CD 3 rock.....
CC stretch. . . CCC deform. . CD3 d-stretch. CD3 d-deform CD2 twist
CD 3 rock.....
Torsion......
CD3 d-stretch. CD 3 s-hlrelch.
CC stretch. . . CD 3 d-deform CD3 s-deform.
CD2 wag.....
CD 3 rock.....
CD3 d-stretch CD 2 a-stretch CD3 d-deform
CD 3 rock.....
CD 2 rock.....
Torsion......
Selected value of frequency
2225 C 2122 C 2081 C 1086 D 1064 D 1064 D 959 C 712 C 332 E 2221 E 1064 E 945 E 659 E »143 E
2224 C 2031 C 1203 C 1086 D 1068 D 862 D 688 C 2224 C 2149 D 1064 D 949 D 544 D »172 E
Infrared
cm 1 (Gas) 2225 2122 2081 1086 1064 1064 959 712
ía ia ia ia ia
2224 2081 1203 1086 1068 862 688 2224 2149 1064 949 544
Raman
cm
Comments
SF („«).
CF [3]. CF [4]. CF [4]. CF [4]. CF [4].
OC (vu + ^22, Vu + ^24) [3].
SF (ys). SF (Vi).
SF („„). SF <>5, vi).
OC (v25 + Vil
- vn) [3.]
a Assigning frequencies higher than 10-20 percent may be more reasonable in view of the results for CH3CH2CH3 References
[1] IR.      H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951). [2] Th.      H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961). [3] IR.      J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965). [4] Th.       T. Shimanouchi and T. Ueda, unpublished.
[5] Th.      J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).
130
Molecule:     Methyl acetate CH3COOCH3
Symmetry   Ca Symmetry number <i = 1
No. 197
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Vi
V5 VS
Vl
via
Vll
Viz VIS
vu vu vis
Vl7
vis
V19
via
vn vw
V2S
V25 V26
V27
CH3(0) d-stretch.
CH3(C) d-stretch.
CH3(0) s-stretch. CH3(C) s-stretch.
C = 0 stretch. . . . CH8(0) d-deform.
CH3(0) s-deform. CH3(C) d-deform.
CH3(C) s-deform.
C-O HLrelch.....
CH3(0) rock.....
O-CH3 stretch. . .
CIIS(C) rock.....
CC stretch......
C = 0 ip-bend.. . .
CCO deform.....
COC deform.....
CH3(0) d-stretch. CH3(C) d-stretch. CH3(0) d-deform.
CH3(C) d-deform.
CH3(0) rock.....
CH3(C) rock.....
C = 0 op-bend. C-O torsion. . C-C torsion. .
O-CH3 torsion.
3035 D 3031 E
2966 D 2964 E
1771 C 1460 E
1440 D 1430 E
1375 D 1248 C 1159 E
1060 C 900 C 844 C 639 C 429 G 303 D 3005 D 2994 D 1460 E
1430 E 1187 D 1036 E
607 D 187 D 136 E
110 E
cm 1 (Gas) 3035 M
cm (Liquid) 3028 (3b)
2966 S
1771 VS 1460 W, sh (CC1, soln.) 1440 M
2954 (3) p 2942 (7b) p
1738 (3b) p
1375 S 1240 VS 1159 VW (liquid) 1060 S
980 W
844 M
639 M
429 M
303 M 3005 M 2994 W 1460 W, sh (CCl4soln.) 1430 W 1187 W 1036 W
(solid)
607 M 187 W 136 VW
(liquid)
110 VW (liquid)
1372 (0.5) p 1254 (0)
1044 (2b) 900 (lb) p 844 (8) p 640 (7) p 433 (3) p 303 (lb) p
3002 (3b)
1449 (4b) dp
1187 (0.5b) 610 (0) dp
SF (y2 of
CH3COOCD3).
SF (Vi of CH3COOCDs).
OV (?M).
SF (k8 of CH3COOCD3).
OV („,).
References
[IS K. [2] IR. [3] IR.R. [4] IR.Th.
K. W. F. Kohlrausch, Ramanspektren, p. 263 (Edwards Bros., Inc., Ann Arbor, 1945). B. Nolin and R. N. Jones, Can. J. Chem. 34, 1382 (1956). J. K. Wilmshurst, J. Mol. Spectrosc. 1, 201 (1957). S. Icbikawa, Y. Udagawa, and T. Shimanouchi, unpublished.
131
Molecule:        Methyl acetate-ds CD3COOCH3
Symmetry   Ca Symmetry number d = 1
No. 198
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cm~l	
				(Gas)		
a'	VI	CH8 d-stretch...........	3032 D	3032 M		
	VI	CD 3 d-slreLch...........	2275 E	2275 W		
	V3	CHs s-stretcb...........	2967 D	2967 S		
	Vl		2087 E	2087 W		
	VS	C = 0 stretch...........	1768 C	1768 VS		
	ve		1455 E	1455 W, sh		OV (»„).
				(CCI4 soln.)		
	vn		1439 D	1439 M		
	vs	CD s d-deform...........	1007 D	1007 M		
	V9	CD3 s-deform...........	1086 C	1086 S		
	Vlt>	C-0 stretch............	1268 C	1268 VS		
	Vll	CH3 rock...............	1160 D	1160 V		
	Vli	O-CH3 stretch..........	1049 D	1049 V		
	VIS		780 C	780 M		
	Vli	CC stretch.............	860 C	860 M		
	Vli	C = 0 ip-bend...........	599 C	599 M		
	via		390 C	390 M		
	V17	COC deform............	298 D	298 M		
a"	Vis		3004 D	3004 M		
	Vis,	CD 3 d-stretch...........	2253 D	2253 V		
	Via	CH3 d-deform.........	1455 E	1455 V, sh		OV (,6).
				(CCI4 soln.)		
	Vil	CD 3 d-deform...........	1033 D	1033 V		
	Vii		1181 E	1181 W		
	vis	CD8 rock...............	918 C	918 M		
	Vli	C = 0 op-bend..........	525 D	525 M		
	vis		178 D	178 M		
	.26	C—C torsion............	98 E			CF [2].
	vn	O-CH3 torsion..........	110 E			CF [2].
						
References
[1] IR. B. Nolin and R. N. Jones, Can. J. Cnem. 34, 1382 (1956).
[2J IR.Th.      S. Ichikawa, Y. Udagawa, and T. Shimanouchi, unpublished.
132
Molecule:      Methyl-da-acetate CHsCOOCDs Symmetry   Cs Symmetry number d
No. 199
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vi
Vi V3 Vi Vi
v$ vi Vg
K9 VlO Vll Vl2
vn vu
VIS Vie
vn vis
Vl)
V%j
V21
vn
vu vn
^26
vzi
CD 3 d-stretch. CH3 d-stretch. CD 3 s-stretch. CH3 s-stretch. C = O stretch. CD3 d-deform. CD3 s-deform. CH3 d-deform.
CH3 s-deform. . C-0 stretch. . .
CD 3 rock......
O-CD3 stretch.
CHs rock......
CC stretch. . . . C = 0 ip-bend.. CCO deform... COC deform... CD8 d-stretch. CH3 d-stretch. CD3 d-deform. . CH3 d-deform.
CD3 rock......
CD 3 rock......
C = O op-bend. C-0 torsion. . . C-C torsion. . . O-CD3 torsion.
2288 D 3031 D 2104 D 2964 D 1769 C 1050 E 1106 C 1430 E
1375 D 1268 C 985 D 1043 D 947 C 781 C 619 C 420 C 270 D 2263 D 2994 D 1050 D 1430 E
908 E 1015 E 600 D 165 D 136 E 81 E
cm (Gas) 2288 M 3031 W 2104 M 2964 W 1769 VS 1050 W 1106 S 1430 W (CCI4 soln.) 1375 S 1268 VS
985 W 1043 M
947 M
781 M
619 M
420 M
270 M 2263 M 2994 W 1050 W 1430 W (CChsoln.)
908 VW" 1015 W, sh
600 W, sh
165 M
OV (v20). OV (vn).
OV (vt). OV (*).
CF [2]. CF [2].
References See No. 198.
133
Molecule:      Methyl acetate-d6 CD3COOCD3
Symmetry   Cs Symmetry number d = 1
No. 2U0
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
VI Ví.
V3 Vi
Vb
ve vi vs vs
vw
VII
viz
V13
"a
Vis
vis
Vll
Via
Vll Vii
V2Í
va
Vib
vis vn
CD3(0) d-stretch CD3(C) d-stretch.
CD3(0) s-stretch . CDa(C) s-stretch.
C = O stretch. . . . CDs(0) d-deform CD3(0) s-deform. CD3(C) d-deform CD3(C) s-deform.
C-0 stretch.....
CDj(O) rock.....
O-CH3 stretch. . . CD3(C) rock.....
CC, stretch......
C = 0 ip-bend.. . .
CCO deform.....
COC deform.....
CD0(O) d-stretch CD3(C) d-stretch
CD3(0) d-deform CD3(C) d-deform CD3(0) rock.....
CD3(C) rock.....
C = O op-bend. . .
C-0 torsion.....
C-C torsion.....
O—CH3 torsion. . .
2285 D 2275 E
2099 D 2087 E
1767 C 1059 E 1106 C 1003 E 1086 E
1282 C 975 D
1045 E 828 E 747 C 585 C 334 C 266 D
2264 D
2253 E
1059 D 1038 E 908 E
925 D 522 D 160 D 100 E 80 E
cm 1 (Gas) 2285 M
2099 M
1767 VS 1059 W 1106 S 1003 W
1282 VS 975 M
1045 W 828 W 747 M 585 M 334 M 266 M
2264 M
1059 W 1038 W
925 M 522 M 160 W
SF (ví of
CD3COOCH3).
SF (y, of
CDsCOOCHs).
OV (ym).
SF (vs of CD3COOCH3).
SF Ou of
CD3COOCH3).
OV (v6).
SF (ťa of
CH3 COOCD3).
CF [2]. CF [2].
References
See No. 198.
134
Molecule:     Butadiyne HCCCCH
Symmetry   DMh Symmetry number o" = 2
No. 201
Sym.	No.	Approximate	Selected			
species		type of mode	value of	Infrared	Raman	Comments
			frequency			
				cm-1	cmr1	
		CH stretch.............		(Gas)	(Gas)	
*.+	V\		3293 D	ia	3293 VW	
		C = C stretch...........			(liquid)	
	"2		2184 C	ia	2184 VS	
	Vz	G—C stretch............	874 C	ia	874 W	
<Tu+	Vi	CH stretch.............	3329 C	3329 VS	ia	
	Vb	C = C stretch...........	2020 C	2020 M	ia	
TTS	Vl	CH bend...............	627 C	ia	627 M	
	V-l	CCC bend..............	482 C	ia	482 S	
	v&	CH bend...............	630 B	630 VS	ia	
		CCC bend...........	231 E	ia	231 VW	
					(liquid)	
Reference
[1] IR.R.     A. V. Jones, Proc. Roy. Soc. (London), Ser. A, 211, 285 (1952).
135
Molecule t       Ftiran C4H4O
Symmetry   dv Symmetry number 6 = 2
No. 202
Sym. I species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Ol
o2
bi
Vl Vl Vs Vi Vi
Vi Vi Vs
vs
VW Vll Vvi VlZ Vli Vis Vit, Vll
Vis Vi» VW Vll
CH stretch. CH stre ich. ip-Ring II. . ip-Ring III. ip-Ring IV.
CH ip-bend. CH ip-bend. ip-Ring VII. CH op-bend
CH op-bend op-Ring I. . CH stretch. CH stretch. ip-Ring I.. . CH ip-bend. CH ip-bend. ip-Ring V...
ip-Ring VI. CH op-bend CH op-bend op-Ring II.
3154 D 3140 D 1491 C 1384 C 1140 D
1066 C 995 C 871 C 863 C
728 D 613 D 3161 C 3129 C 1556 C 1267 C 1180 C 1040 D
873 D 838 C 745 C 603 C
cm 1 (Gas)
3140 sh 1491 VS 1384 M 1140 sh
(liquid) 1066 S
995 VS
871 S
ía
3161 M 3129 M 1556 W 1267 VW 1180 VS 1040 sh (liquid)
838 VW 745 VS 603 S
cm L (Liquid) 3154 VS, p
1483 VS, p 1380 S, p 1137 VS, p
1061 M, p 986 M, p
728 W, dp 613 VW,dp
3121 S, dp
1270 VW. dp 1171 W, dp 1034 M, dp
873 W, dp 839 W, dp
601 W, dp
OC (vg + Vu, Vg + Vn, Vg + Vis, Vg + V2).
References
[1] R. A. W. Reitz, Z. Phys. Chem. B38, 381 (1938).
[2] IR. H. W. Thompson and R. B. Temple, Trans. Faraday Soc. 41, 27 (1945).
[3] IR.R.      G. B. Guthrie, D. W. Scott, W. N. Hubbard, C. Katz, J. P. McCullough, M. E. Gross, K. D. Williamson, and
G. Waddington, J. Amer. Chem. Soc. 74, 4662 (1952). [4] IR. B. Bäk, S. Brodersen, and L. Hansen, Acta Chem. Scand. 9, 749 (1955).
[5] IRR.        M. Rico, M. Barraehina, and J. M. Ob«, J. Mol. Speetrosc. 24, 133 (1967).
136
Molecule:     Thiophene C4H4S
Symmetry   dv Symmetry number d = 2
No. 203
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
ai
02
V\ Vl
vs
Vi Vi Vi Vi
va
Ví
vm vu
Vl% "13
vu
"16 V16 "17
VIS
ľ±9 "20 "21
CH stretch. CH stretch. ip-Ring II. . ip-Ring III. CH ip-bend. CH ip-bend. ip-Ring IV. ip-Ring VII. CH op-bend
CH op-bend op-Ring I. .
CH stretch. CH stretch. ip-Ring I.. .
CH ip-bend. CH ip-bend. ip-Ring V. . ip-Ring VI.
CH op-bend
CH op-bend op-Ring II..
3126 C 3098 C 1409 C 1360 C 1083 C 1036 C 839 C 608 C 903 D
688 D 567 D
»3125 E 3086 C 1504 D
1256 C *1085 E 872 C 751 D 867 E 712 C 452 C
cm (Gas) 3126 M 3098 S 1409 S 1360 VW 1083 S 1036 S 839 VS 608 W ia, 900 VW
(solid) ia
,  565 VW (liquid)
3086 S 1504 VW (liquid) 1256 S
cm~L (Liquid) 3107 (10) p 3084 (5sh) 1407 (7) p 1358 (5) p 1081 (5) p 1035 832 (5) p 606 (2) p 903 (0) dp
688 (0) dp 567 (0) dp
3076 (sh) 1502 (0) dp
1257 (0)
872 M 763 VW
869 (4) dp 751 (1) dp
712 VS 452 W
OV (vs).
OC (i>a + j'i9, 2ji19)_
453 (0) dp
" These frecruencies were estimated from isotopic rule [3]. References
1] IR. H. W. Thompson and R. B. Temple, Trans. Faraday Soc. 41, 27 (1945).
2] R. K. W. Kohlrausch and H. Schreiner, Acta Phys. Austriaca 1, 373 (1948).
3] IR.R.      M. Rico, J. M. Orza, and J. Morcillo, Spectrochim. Acta 21, 689 (1965).
4] IR.R.     V. T. Aleksanyan, Ya. M. Kimelfeld, N. N. Magdesieva, and Yu. K. Yurev, Opt. Spectrosc. 22, 116 (1967).
137
Molecule;       Thiopkene-d«       CJJ-iS No. 204
Symmetry   Gzv Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm-1	cm-1	
		CD stretch.............		(Gas)	(Liquid)	
ai	VI		2343 C	2343 M	2326 (6)	
	Vs.	CD stretch.............	2290 C	2290 M		
	Vs	ip-Ring II..............	1376 C	1376 S	1372 (10) p	
	Vi	ip-Ring III...........	1248 C	1248 W	1240 (5)	
	Vi		896 C	896 M	891 (10) p	
	Vß	CD ip-bend.............	785 C	785 M	780 (3) dp	
	v7	ip-Ring IV.............	731 C	731 VS	723 (3)	
	Vi	ip-Ring VII............	585 D	585 VW	582 (2) p	
	V9	CD op-bend............	752 E	ia, 756	752 (3) dp	SF (v„).
				(solid)		
	V10	CD op-bend............	532 D	ia	532 (2) dp	
	Vll	op-Ring I..............	488 D	ia	488	
	vu	CD stretch.............	»2340 E			
	vis	CD stretch...........	2305 C	2305 M	2286 (4) dp	
	Vli	ip-Ring I.............	1459 C	1459 M		
	Vll	CD ip-bend..........	1034 C	1034 S		
	V16	CD ip-bend...........	846 C	846 S	847 (2)	
	Vll	ip-Ring V...........	752 D	756	752 (3) dp	
				(solid)		
	vis	ip-Ring VI.............	712 C	712 W		
	Vli	CD op-bend............	684 C	684 VW	682 (1)	
	V20	CD op-bend.........	531 C	531 VS		
	Vll	op-Ring II............	414 C	414 VW	411	
a This frequency was estimated from isotopic rule [2],
References
[1] R. K. W. Kohlrausch and H. Schreiner, Acta Phys. Austriaca 1, 373 (1948).
[2] IR.R.      M. Rico, J. M. Orza, and J. Morcillo, Spectrochim. Acta 21, 689 (1965).
[3] IR.R.      V. T. Aleksanyan, Ya. M. Kimelfeid, N. N. Magdesieva, and Yu. K. Yurev, Opt. Spectrosc. 22, 116 (1967).
138
Molecule:     1,3-Butadiene     CH2CHCHCH2 No. 205
Symmetry   C2h Symmetry number d = 2
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cwr1	
				(Gas)	(Solid)	
ae	Vl		3087 D	ia	3087 M	
	VI		3003 D	ia	3003 M	
	Vi		2992 D	ia	2992 S	
	Vi		1630 D	ia	1630 VS	
	Vi		1438 D	ia	1438 S	
	Vi	CH bend...... ,........	1280 D	ia	1280 S	
	C7		1196 D	ia	1196 S	
	^8		894 D	ia	894 W	
	vs		512 D	ia	512 S	
au	via	CH bend...............	1013 B	1013.4 VS	ia	
	Vll		900 B	907.8 VS	ia	
	vu	CH2 twist..............	522 B	522.2 M	ia	
	Vu		162 B	162.3 VW	ia	
b„	vn	CH bend...............	976 D	ia	976 W	
	vis		912 D	ia	912 S	
	vie	CH2 twist..............	770 D	ia	770 VW	
bu	vn		3101 B	3100.6 S	ia	
	vis	CH stretch.............	3055 B	3054.9 S	ia	
	Vli	CH2 s-stretch...........	2984 B	2984.3 S	ia	
	V20	C = C stretch. ..........	1596 B	1596.0 S	ia	
	V21	CH2 scis...............	1381 B	1380.7 W	ia	
	V22	CH bend...............	1294 B	1294.3 W	ia	
	vaz	CH2 rock...............	990 B	989.7 M	ia	
	V2i	CCC deform............	301 B	300.6 VW	ia	
References
1] R. C. M. Richards and J. R. Nielsen, J. Opt. Soc. Amer. 40, 438 (1950).
2] Th. L. M. Sverdlov and N. V. Tarasova, Opt. Spectrosc. 9, 159 (1960).
3] IR. R. K. Harris, Spectrochim. Acta 20, 1129 (1964).
4] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).
139
Molecule:      1,3-Butadiene-l-di (trans) CH2CHCHCHD Symmetry   Ca Symmetry number d = 1
No. 206
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
vz
V% VI
vi
V6
VI Vi Vs
vio
VII
vn
V13
vn
V1Í
vw vn vts vw vzo
Vll V22 V23 V2i
CH2 a-stretch. CH stretch. . . CH stretch. . . CH stretch. . . CH2 s-stretch. CD stretch. . . C = C stretch. C = C stretch.
CH2 scis.....
CH ip-bend... CH ip-bend. . CH ip-bend... C-C stretch. . CH2 rock.....
CD ip-bend.. CCC deform. CCC deform. CH op-bend. CH op-bend. CH2 wag. . . . CH op-bend. CD op-bend. CH2 twist. . . C—C torsion.
3100 C 3075 D 3048 C 3021 C 3003 D 2286 C 1631 D 1580 B 1409 D 1304 E 1288 D 1270 C 1183 D 964 D
793 D 511 D 288 C 1008 B 960 B 909 B 849 B 674 C 464 C 161 E
cm-1 (Gas) 3100.4 S
3047.9 S 3020.5 S
2285.9 M 15797 S'
1270 M 1185 W 964 W (solid)
288 VW 1008.0 VS 959.9 S 908.6 VS 849.2 S 673.9 VW 464.0 W
cm 1 (Solid) 3090 M 3075 W
3003 M 2276 M 1631 VS 1572 M 1409 VW
1288 S 1272 VW 1183 S
793 W 511 M
921 M 862 M
CF [1].
CF [1].
Reference
[1] IR.R.Th.      K. Abo, Pk.D. Thesis (UhívclsUjt „r Tokju, 1970).
140
Molecule:       l,3-Butadicnc-l,l,2-d3       CH2CHCDCD2 No. 207
Symmetry   Cs Symmetry number 6 = 1
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cmT1	
				(Gas)		
a'	VI		3099 C	3099.1 S		
	Vi	CH stretch.............	3016 C	3016.4 S		
	Vi	CH2 s-stretch...........	2995 C	2995.4 S		
	Vi		2342 C	2341.9 S		
	Vi		2268 C	2267.9 S		
	V6		2217 C	2217.1 S		
	VI	C = C stretch...........	1630 C	1630.4 M		
	Vi	C = C stretch...........	1549 B	1548.5 S		
	Vi	CH2 scis................	1425 C	1425 M		
	Via		1298 C	1298 W		
	Vli	C-C stretch............	1185 C	1185 W		
	Vli	CD2 scis...............	1080 C	1080 W		
	vu		992 D	991.8 W		
				(solid)		
	Vli	CH2 rock...............	880 D	879.9 M		
				(solid)		
	Vu	CD2 rock...............	757 E			CF [1].
	vie	CCC deform............	476 E			CF [1].
	vin	CCC deform............	280 D	280 W		
a"	Vis		991 B	990.6 VS		
	vw		909 B	909.2 VS		
	ViO	CD op-bend............	791 B	791.3 W		
	Vil	CD2 wag...............	715 E	Í 734.0 S	\...........	FR (vn + vu).
				1 710.1 VS	}	
	Vii	CH2 twist..............	674 B	673.8 S		
	Vi%	CD 2 twist..............	439 C	439.0 M		
	Vii	C—C torsion.............	153 E			CF [1].
						
Reference
[1] IR.Th.      K. Abe, Ph.D. Thesis (University of Tokyo, 1970).
141
Molecules       1.3-DulatIuue-] ,1,4yl-<U CD2CHCHCD2 Symmetry   C?k Symmetry number d - 2
No. 208
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm"1	
				(Gas)	(Solid)	
ag	VI	CH stretch.............	3010 D	ia	3010 M	
	"2	CD2 a-stretch. ..........	2315 D	ia	2315 S	
	vz	CD2 s-stretch...........	2212 D	ia	2212 S	
	V4	C = C stretch...........	1610 D	ia	1610 VS	
	"6	CH ip-bend......... ...	1296 D	ia	1296 S	
	"6	C-C stretch. ,..........	1170 D	ia	1170 S	
	VI	CD 2 scis...............	1040 D	ia	1040 S	
	"8	CD2 rock............	740 D	ia	740 W	
	Vo	CCC deform............	457 D	ia	457 S	
a.	via	CH op-bend. ,..........	955 B	955.1 S	ia	
	Vll	CD2 wag...............	728 B	728.0 VS	ia	
	"12	CD2 twist.	397 C	397 W	ia	
	"is		149 E		ia	CF [1].
bB	"14	CH op-bend. ,.........	948 D	ia	948 M	
	via,	CD2 wag...............	728 D	ia	728 S	
	vie	CD 2 twist..............	610 D	ia	610 VW	
	"17	CH stretch.............	3041 C	3040.8 S	ia	
	"18	CD2 a-stretch...........	2350 D	2350 S	ia	
	VIS	CD2 s-stretch...........	2228 C	2228 S	ia	
	"20	C = C stretch...........	1535 B	1535.0 S	ia	
	"21	CH ip-bend.............	1335 C	1335.2 M	ia	
	"22	CD2 scis..........., .. .	1031 C	1031.3 S	ia	
	"23	CD2 rock...............	817 C	816.5 M	ia	
	"24	CCC deform............	258 C	258 W	ia	
Reference
[1] TH.R.Th.      K. Abe, Ph.D. Thesis (University of Tokyo, 1970).
142
Molecule:      l,3-Butadiene-d6 CD2CDCDCD2
Symmetry   C2h Symmetry number 6 = 2
No. 209
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cm-1	
				(Gas)	(Solid)	
aB	"1	CD 2 a-stretch...........	2320 D	ia	2320 M	
	"2	CD stretch.............	2250 D	ia	2250 M	
	"3	CD2 s-stretch...........	2210 D	ia	2210 M	
	Vi	C = C stretch...........	1580 D	ia	1580 VS	
	"6	C-C stretch............	1196 D	ia	1196 M	
	"6		1045 D	ia	1045 W	
	Vl	CD ip-bend.............	918 D	ia	918 S	
	"8		746 D	ia	746 M	
	Vi	CCC deform............	439 D	ia	439 S	
au	V10	CD op-bend............	741 B	741.4 W	ia	
	Vll	CD2 wag...............	718 B	718.4 S	ia	
	"12	CD 2 twist..............	381 C	381.1 W	ia	
	"13	C-C torsion............	140 C	140 VW	ia	
be	"14	CD op-bend............	799 D	ia	799 S	
	"16	CD2 wag...............	705 D	ia	705 S	
	"16	CD2 twist..............	603 D	ia	603 VW	
bu	"17	CD2 a-stretch...........	2320 D	2320.3 M	ia	
	"18	CD stretch.............	2266 C	2265.9 M	ia	
	"19	CD2 s-stretch...........	2218 C	2218.0 M	ia	
	"20	C = C stretch...........	1520 B	1519.6 S	ia	
	"21	CD2 scis................	1048 C	1048.0 W	ia	
	"22	CD ip-bend.............	1005 C	1005.4 M	ia	
	"23	CD 2 rock...............	769 D	768.9 W	ia	
				(solid)		
	"24	CCC deform............	250 C	250 W	ia	
Reference
[1] IR.R.Th.      K. Abe, Ph.D. Thesis (University of Tokyo, 1970).
143
Molecule:      2-Butyne CH3CCCH3
Symmetry   aD'3n Symmetry number 6* = 6
No. 210
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cmr1	cmr1	
				(Gas)	(Liquid)	
n'x		CTT3 s-streto.Vi	2Q16 C	ia	2916 S p	
	V2	C = C stretch...........	2240 E	ia	J" 2310 S p	\FR (2vg).
				ia	\2233 S p	/
	Vi	CH3 s-deform...........	1380 C	ia	1380 S	
	Vi	C-C stretch............	725 E	ia	/ 774 M p	\FR (2*1,).
				ia	\ 693 M p	i
a'\	£g	CH3 torsion11............		ia	ia	
„// a 2	f6	CH3 s-stretch...........	2938 B	2938 S	ia	
	V7	CHa e deform...........	1382 B	1382 M	ia	
	v$		1152 B	1152 W	ia	
e'	V3	CH3 d-strctch...........	2973 B	2973 S		
	VlO	CH3 d-deform...........	1456 B	1456 S		
	I'll	CH3 rock...............	1054 B	1054 M		
	Vl2	CCC deform............	213 C		213 VW	
e"	Vis	CH3 d-stretch.........             . .	2966 D	ia	2966 W	
	Vli	CH3 d-deform...........	1448 C	ia	1448 M dp	
	Vis,		1029 C	ia	1029 M dp	
	Vit	CCC deform............	371 C	ia	371 S dp	
a Free rotation [5]. References
1] IR.R.      G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). 2] IR.R.      I. M. Mills and H. W. Thompson, Proc. Roy. Soc. (London) A226, 306 (1954). 3] IR.R.      I. M. Mills and H. "W. Thompson, Proc. Roy. Soc. (London) A228, 287 (1955). 4] IR.R.      D. J. C. Yates and P. Lucckesi, J. Chem. Phys. 35, 243 (1961). 5] Th. H. C. Longuet-Higgins, Mol. Phys. 6, 445 (1963).
6] Th. J. T. Hougen, Can. J. Phys. 42, 1920 (1964).
[7] Th. P. R. Bunker, J. Chem. Phys. 47, 718 (1967).
144
Molecules      Cyclobutane CJJs
Symmetry  D2d Symmetry number 6 = 4
No. 211
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Ol
02
V2 "3 !'4 1-5 Vs
n
"'S
*í
PlO
"11
Vll
"12
V\i
vn
Vit
vn vis vis, vw
vn
V22
CRi s-stretch.
CHj scis......
Ring stretch. . CH2 a-stretch.
CH2 rock.....
Ring puckerinj
CH2 wag.....
CH2 twist. . ..
CH2 wag.....
Ring deform. . CH2 twist. . . . CH2 s-stretch.
CHfl scis.....
Ring deform. . CH2 a-stretch.
CH 2 rock.....
CH2 a-stretch. CH2 twist. . ..
CH2 rock.....
CH2 s-stretch.
CH2 scis......
CH2 wag.....
Ring deform..
2895 D
1443 C 1001 C 2975 E 741 C 197 C 1260 E 1257 E 1219 C 926 C
1222 E 2893 E 144,3 C 1001 D 2987 C
627 C 2952 C
1223 C 749 C
2887 D
1447 C 1257 C 898 C
(Gas) ia
ia ia a a ia ia ia ia a
2987 S 627 S
1223 W 749 W 2897 S 2878 S 1447 S 1257 S 898 S
cmr1 (Liquid) 2916 p 2866 p 1443 p 1001 p
741 dp 197
ia
1219 dp 926 dp
1443 dp 1001 p
2952
\FR (2p2,
SF (vu). CF [3].
CF [3]. CF [3]. CF [3].
CF [3]. CF [3]. SF (,.„). SF (vs).
References
[1! IR.R.      G. W. Ratbjens, Jr., N. K. Freeman, W. D. Gwinn, and K. S. Pitzer, J. Amer. Chem. Soc. 75, 5634 (1953). 12) IR.R.      D. G. Uea, Ph.D. Thesis, Massachusetts Institute of Technology, 1954. [3] Tb. R. C. Lord and I. Nakagawa, J. Chem. Pbys. 39, 2951 (1963).
[41 IR. T. Ueda and T. Shimanouchi, J. Chem. Pbys. 49, 470 (1968).
[5] IR.R.     J. M. R. Stone and I. M. Mills, Mol. Phys. 18, 653 (1970).
145
Molecule:      Cyclobutane-cU C4Ds
Symmetry   D2d Symmetry number d = 4
No. 212
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
a-2 bi
v\ v%
Vi
Vi
VS Vl Vi
v»
vy>
vu
Vl2 Vl3 VU
vis Pis vn vis
Vl9
via V21 V22 V2S
CD2 s-stretch. .
CD 2 scis......
Ring stretch. . . CD2 a-stretch.. CD2 rock. . . . Ring puckering
CD 2 wag......
CD 2 twist.....
CD2 wag......
Ring deform. . .
CD2 twist.....
CD2 s-stretch. .
CD 2 scis......
Ring deform. . . CD2 a-stretch.,
CD rock......
CD2 a-stretch.. CD2 twist. . . . CD2 rock. , . . . CDs s-stretch.
CD2 scis......
CD2 wag.....
Ring deform. .
2124 E 1160 C
882 C 2224 E
632 E
158 D 1010 E
889 E 1078 C
746 C
864 E 2115 E 1040 D
938 D 2242 C
483 C 2230 C
938 D
556 C 2103 E 1078 C 1048 C
734 C
cm 1 (Gas)
ia
ia
ia
ia
ia
ia
ia
ia
ia
ia
ia
2242 S 483 S
556 W
1078 S 1048 S 734 S
cm 1 (Liquid)
1160 p 882 p
ia ia
1078 dp 746 dp
1040 dp 938 dp
2230 dp 938 dp
CF [2].
CF	2
CF	2
RP	3
CF	r2
CF	f2
CF [2]. CF [2].
SF (vis).
SF (vu). CF [2].
References
[1] IR.E. D. G. Rea, Ph.D. Thesis (Massachusetts Institute of Technology, 1954). [2] Th. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).
[3] IR.R.      J. M. R. Stone and I. M. Mills, Mol. Phys. 18, 653 (1970).
146
Molecule:     2-Metb.ylpropene (CH3)2CCH2
Symmetry   C2v Symmetry number d = 2
No. 213
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
Ol
a2
61
.1
V-L Vi Vi Ví, Vi
Vi Vs
ve v 10
Vil
Vil Vi!,
Vli ľlS
Vli
v n vis
Vw
vw V21 vit
Vli Vli
Vli Vli
vn
Via ľ30
CH2 s-stretch.
CH8 d-stretch. CH3 s-stretch. C = C stretch. CH3 d-deform. CH2 scis......
CH 8 s-deform.....
CH 3 rock.........
C-C stretch......
C = CC2 ip-deform.
CH 3 CH3 CHä
CH2
CH3 CH2 CHS CH 3 CH3 CH3 C-C CH3 CH2
C = CC2 ip-deform.
d-stretch. d-deform.
rock.....
twist. . . . torsion. . . a-stretch. d-stretch. s-stretch. d-deform. s-deform. stretch. .
rock.....
rock.....
CH8 d-stretch.....
CH 3 d-deform.....
CH3 rock.........
CH2 wag.........
C = CC2 op-deform. CH3 torsion.......
2989 D
2941 C 2911 D 1661 C 1470 C 1416 D
1366 D 1064 C 801 C 383 D
2970 D 1459 D 1076 E 981 E 193 E C C C C
c c
3086 2980 2893 1458 1381 1282 1043 E 974 C 430 D
2945 1444 1079 890 429 196
cm 1 (Gasl 2991 M (solid) 2940.8 2919 W 1661.1 S 1469.6 S 1419 W (solid)
1063.9 S 801 W 384 W (solid) ia ia ia ia ia
3086.0 S 2980.4 2892.9 W 1458.4 S 1381.2 S 1281.9 S
cm 1 (Liquid) 2989 S, p
2930 W, p 2911 S, p 1655 S,p 1462 VW 1416 S, p
1366 VW, p 1058 W, p
803 VS, p
383 W
2970 W, p 1459 VW
3079 W, dp 2970 W, dp 2892 W, dp
1386 W 1281 W
973.7 W 430 sh (solid) 2944.9 S
1443.
1079. 889, 429. 196
S S
VS S
VW
972 VW
1439 VW
883 W, dp 431 W, dp
OV (.17).
CF [4]. CF [4]. CF [3].
OV (vn).
CF [4].
References
[1] IR. D. R. Smith, B. K. McKenna, and K. D. Möller, J. Chem. Phys. 45, 1904 (1966).
[2] IR.R.        W. Liittke and S. Braun, Ber. Bunsenges. Phys. Chem. 71, 34 (1967).
[3] IR.Th.      Y. Abe, Ph.D. Thesis (University of Tokyo, 1968).
[4] IR.R.        C. M. Pathak and W. H. Fletcher, J. Mol. Spectrosc. 31, 32 (1969).
147
Molecule:      2-Methyl-d3-propene-3,3,3-d3 (CD8)2CCH2 Symmetry   C2v Symmetry number d = 2
No. 214
Sym. species
Ol
No.
»1
Vi
Vi Vi Vi
v»
»9
»10 »11 »12 »13 »14 »15 »16 »17 »18 »19 »20 »21
»22 »23 »24 »25 »26 »27 »28 »29 »30
Approximate type of mode
CH2 s-stretch. CD 3 d-stretch.
CD 3 s-stretch. C = C stretch.
CH2 scis......
CD 5 s-deform.
CD 3 d-deform.
CD 3 rock C-C stretch.
C = CC2 ip-deform.
CD 3 d-stretch.....
d-deform.....
rock.........
twist........
torsion.......
a-stretch.....
d-stretch.....
s-stretch.....
C—C stretch......
CD 3 d-deform.....
CD 3 s-deform.....
CD3 CD 3
cnv
CD3 CH2 CD3 CD 3
CH2 rock..........
CD 3 rock..........
C = CC2 ip-deform.
CD3 d-stretch......
CD 3 d-deform.....
CD 3 rock..........
CH2 wag..........
C = CC2 op-deform. CD 3 torsion.......
Selected value of frequency
2996 C 2166 D
2111 C 1650 C 1410 C 1092 D
1056 D
850 E 718 D
319 C 2208 E
1054 E 731 E 664 E 138 E
3085 C 2236 C 2072 C 1294 C 1074 C 1052 D
880 E 745 C 400 C 2204 C
1055 C 923 C 884 C 369 C 143 E
Infrared
cm-1
(Gas) 2996 M 2166 W
(solid) 2111 W 1650 S 1410 W 1092 W
(solid) 1056 M
(solid)
Raman
718 W (solid) 319 W
ia
ia
ia
ia
ia 3085 S 2236 S 2072 M 1294 M 1074 W 1052 M (solid)
745 W 400 M 2204 S 1055 S 923 M 884 VS 369 S
cm
Comments
CF [1].
CF	[1]-
CF	11].
CF	m.
CF	[ll-
CF	Ul-
CF [1].
CF [1].
Reference
[1] IR.Th.      Y. Abe, Ph.D. Thesis (University of Tokyo, 1968).
148
Molecule:      2-Butanone     CH8COCH2CH3 (trans form) Symmetry   Cs Symmetry number d = 1
No. 215
Sym.
species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
v\
Vi
v%
Vi
Ví
Vi Vi
vs v»
"10
"11
ľl2
vn
Vli
vis vis vn
vis vw
ViQ
vn
Vn
Vit
Vii Vii Vif, Vil Vis V29
vao vn
VS2 "33
CH3(1) d-stretch. CH3(4) d-stretcb. CH3(1) s-stretch. CH3(4) s-stretch. CH2 s-stretch
CO stretch......
CHS(4) d-deform.
CH2 scis.v........
CH8(1) d-deform. CH3(4) s-deform. CH3(1) s-deform.
CH2 wag........
CC(12) stretch.. .
CH3(4) rock.....
CC(34) stretch.. .
CHa(l) rock.....
CC(23) stretch.. .
CO ip-bend.......
CCC(123) deform. CCC(234) deform. CH3(1) d-stretch.
CH3(4) d-stretch. CH2 d-stretch....
CHa(4) d-deform. CHs(l) d-deform.
CH2 twist.......
CH8(4) rock.....
CH3(1) rock.....
CH 2 rock........
CO op-bend. . . CC(34) torsion. CC(12) torsion. CC(23) torsion.
2983 D
2983 D
2910 D
2910 D
2884 D
1716 C 1460 D 1422 C 1413 D 1373 C 1346 C 1263 L) 1182 C 1089 C 997 C 939 C 760 D
590 C 413 C 260 C 2983 D
2983 D
2941 D
1460 D 1413 D 1263 D 1108 C 952 C 768 D
460 C 201 E 106 E 87 C
cm 1
(Solid) 2983 S
(liquid) 2983 S
(liquid) 2910 S
(liquid) 2910 S
(liquid) 2884 S
(liquid) 1716 S 1460 M 1422 S 1413 S 1373 S 1346 S 1263 W 1182 S 1089 M
997
939
760 S
(liquid)
590 S
413 S
260 S 2983 S
(liquid) 2983 S
(liquid) 2941 S
(liquid) 1460 M 1413 S 1263 W 1108 W
952 sh
768 S
(liquid)
460 VW
87 W
cm 1 (Liquid) 2983 M
2983 M
2924 S, p
2924 S, p
1715 M, p 1450 M 1419 M
1345 W 1258 W 1169 W 1087 M, p
999 W
951 W
760 M, p
591 W 410 W 264 W 2983
2983
1450 M 'Í258W" 951 W
OV (ví, vn, vn). OV (vi, v n, va). OV {vi). OV („).
OV (vu).
OV (Vis).
OV (*„).
OV (ľl, Vi, Va).
OV (ľi, ví, ľ2i).
OV („). OV („,).
OV (vu).
CF [4]. CF [4].
References
[1] IR. [2] IR.R. [3] IR.Th. [41 IR.R.Th.
A. Pozefsky and N. D. Coggeshall, Anal. Chem. 23, 1611 (1951).
J. E. Katon and F. F. Bentley, Spectrochim. Acta 19, 639 (1963).
T. Shimanouchi, Y. Abe, and M. Mikami, Spectrochim. Acta, 24A, 1037 (1968).
M. Mikami, Ph.D. Thesis (University of Tokyo, 1969).
149
Molecule:     n-Butane     CH3CH2CH2CH3 (trans form) Symmetry   C2U Symmetry number á = 2
No. 216
Sym.
epecies
No
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
v\ v%
vz
Vi Vh Vf,
vs
Vi VVj
vn vu viz vn vis
vn vn vis vis "20
"21
^22 VZ3 V2i V2b V26 V27 V2S V2<3
v so
V31
VZ2 VIZ V34
Via VM
CH3d-stretch.
CHS s-stretch .
CH2 s-stretch. CH3 d-deform.
CH2 scis......
CH3 s-deform.
CH2 wag.....
CH3 rock.....
CC stretch. . . CC stretch. . . CCC deform.. CH3 d-stretch. CH2 a-stretch. CHS d-deform. CH2 twist....
CHS CH2 CH3-CH2-CH3 CH2 CH3 CH2 CH3 CH2 CHS. CH3 CH3 CH2 CH3
roek........
rock........
■CH2 torsion. ■CH2 torsion. d-stretch... . a-stretch d-deform
twist.......
rock........
rock........
■CH2 torsion. d-stretch s-stretch. . . . s-stretch d-deform....
CH2 scis......
CH3 s-deform.
CH2 wag.....
CC stretch. . .
CHs rock... . CCC deform.
2965 C 2872 C 2853 D
1460 C 1442 D 1382 C 1361 D 1151 C 1059 C
837 C 425 C 2968 C 2930 C
1461 C 1257 C
948 B 731 B 194 E 102 E 2965 C 2912 C
1460 C 1300 C 1180 D
803 D 225 E 2968 C 2870 C 2853 E
1461 C
1461 C 1379 B 1290 B 1009 C
964 B 271 E
cm~i (Matrix isolation)
ta
2968 S 2930 S 1461 S 1257 W (solid) 948 M 731 S
ía ia ia ia ia ia ia
2968 S 2870 S
1461 S
1461 S 1379 M 1290 W 1009 W (solid) 964 M
(Solid)
2965 (9) 2872 (8) 2853 (8) 1460 (2) 1442 (3)
1151 (4) 1059 (5) 837 (6) 425 (4) ia ia ia ia
ia ia ia ia
2965 (9) 2912 (4) 1460 (2) 1300 (4)
ia ia ia ia
ia ia ia ia
ia ia
SF („„).
SF (»„).
CF [9]. CF [9].
SF M-
SF (vS0),OV(vs<i,vzi)
CF 19].
CF [9]. SF (vi).
SF („4).
CF [9]. CF [9]. CF [9]. SF („ls).
SF („,).
SF {vu), OV (vu, vn)-OV (vu, V30).
CF [9].
References
[1] R. N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).
[2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).
[3] R. T. Shimanouchi and S. Mizushima, J. Chem. Phys. 17, 1102 (1949).
[4] R. S. Mizushima and T. Shimanouchi, J. Amer. Chem. Soc. 71, 1320 (1949).
[5] in.Tt. J. K. Diorni, N. ShepuarJ. and D. M. Siuiusoii, Phil. Tiaiis. Hoy. Sou. (Loudou), 247A, 35 (1954).
[6] Th. R. I. Podlovchenko and M. M. Sushchinskii. Opt. Spectrosc. 2, 49 (1957).
17] IR. J. J. Comeford and J. H. Gould, J. Mol. Spectrosc. 5, 474 (1960).
[8] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).
[9] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).
150
Molecule:      n-Butane      CH3CH2CH2CH3 (gauche form) Symmetry   C2 Symmetry number d = 2
No. 217
Sym. species
No.
Vl V2 Vl
VI Ví, Vi V7 Vg Vs VlO VU
vn
V\i
VII Vlh VU
vn
Vis Vis,
V20 vn V22
V2S Vii V2S V2S
va
V2S V23
vm vn V32 Vis vu
VSÍ j>3g
Approximate type of mode
CH3 d-stretch... . CH3 d-stretch... . CH2 a-stretch.... CH3 s-stretch. . . . CH2 s-stretch.... CH3 d-deform....
CH3 d-deform----
CH2 scis........
CHa s-deform. . . .
CH2 wag........
CH2 twist.......
CH3 rock........
CC stretch......
CH3 rock........
CC stretch......
CH2 rock........
CCC deform.....
CH3-CH2 torsion. CH2-CH2 torsion. d-stretch... . d-stretch a-stretch s-stretch. . . . CH2 s-stretch. . .. CH3 d-deform....
CH3 d-deform____
CH2 CH3 CH2
CH3 CH31 CH2 CH3
SCIS......
s-deform.
wag........
CH2 twist.......
CC stretch......
CH3 rock........
CH3 rock........
CH2 rock........
CCC deform.....
CHs-CHs torsion.
Selected value of frequency
*2968 C "2968 C *2920 D »2870 C "2860 D »1460 C »1460 C "1450 D »1380 C 1350 C 1281 C 1168 D 1077 D 980 D 827 D 788 C 320 C 201 E 101 E »2968 C "2968 C »2920 D »2870 C »2860 D *1460 C a1460 C a1450 D a1380 C 1370 D 1233 C 1133 D 980 D 955 C 747 C 469 D 197 E
Infrared
cmrL (Liquid)
1350 W
788 M
Raman
cm 1 (Liquid)
1233 W 1133 M
747 S
1281 (0) 1168 (0) 1077 (1) 980 (2) 827 (6) 789 (2) 320 (1)
1370 VW
980 (2) 955 (lb)
Comments
OV (VZ2).
CF [5]. CF [5].
OV (vu).
CF [5]. CF [5].
* Deduced from the corresponding frequencies of the trans form. References
[1] R.        N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).
2] IR.      D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).
3] R.       S. Mizushima and T. Shimanouchi, J. Amer. Chem. Soc. 71, 1320 (1949).
4] Th.       R. I. Podlovchenko and M. M. Sushchmekii, Opt. SpertroKc 2, 49 (1957).
5] Th.      R. G. Snyder and J. H. Schachtsehneider, Spectrochim. Acta 21, 169 (1965).
151
Molecule:      Benzene C6H6
Symmetry   D6h Symmetry number d = 12
No. 218
Sym.		Approximate	Selected			
species	No.	type of mode	value of	Infrared	Raman	Comments
			frequency			
				cm-1	cm-1	
				(Gas)	(Liquid)	
alg	"i	CH stretch.........	3062 C	ia	3061.9 VS, p	
	"2	Ring stretch........	992 C	ia	991.6 VS, p	
	"3	CH bend...........	1326 E	ia	1326 VW	
O-lv.	"4	CH bend...........	673 B	673 S	ia	
biv	"5	CH stretch.........	3068 C	3067.57 VW	ia	
				(solid)		
	"6	Ring deform........	1010 C	1010 W	ia	
				(solid)		
	"7	CH bend...........	995 E	ia	ia	OC ("19 + "7, "?0 + "7).
	"8		703 E	ia	ia	OC ("19 + "8, "20+"8)-
bin	"9	Ring stretch........	1310 C	1310 W	ia	
				(liquid)		
	"10	CH bend	1] 50 C	1150 W	ia	
				(liquid)		
eig	"11	CH bend...........	849 C	ia	848.9 M, dp	
eiu	"12	CH stretch.........	3063 E	/3080 S	] ia	FR (n3 -f- j-i6).
				\3030 S	J	
				(liquid)		
	"13	Ring stretch -f-	1486 B	1486 S	ia	
		deform...........				
	"14	CH bend...........	1038 B	1038 S	ia	
ei„	"IS	CH stretch.........	3047 C	ia	3046.8 S, dp	
	"16		1596 E	ia	Í1606.4S, dp	JFR („, + vM).
					11584.6 S, dp	
	"17	CH bend...........	1178 C	ia	1178.0 S, dp	
	"18	Ring deform........	606 C	ia	605.6 S, dp	
	"19	CH bend...........	975 C	975 W	ia	
				(liquid)		
	"20		410 C	/ 417.7	\ ia	
				\ 403.0	J	
				(solid)		
References
[1] IR.R. N. Herzfeld, C. K. Ingold, and H. G. Poole, J. Chem. Soe. 316 (1946).
2] IR. R. D. Mair and D. F. Hornig, J. Chem. Phys. 17, 1236 (1949).
3] IH. n. Spcddlug and D. II. Whiffen, Troc. Roy. Soo. (London), Scr. A, 238, 245 (1956).
4] Th. S. Califano and B. Crawford, Jr., Spectrochim. Acta 16, 889 (1960).
5] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).
6] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).
152
Molecule:     Benzene-de CeJ>e
Symmetry  D6h Symmetry number d = 12
No. 219
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared		Raman		Comments
				cm-1		cm"1		
				(Gas)		(Liquid)		
Cllg	"1	CD stretch.........	2293 C	ia		2292.6 VS, p		
	VI		943 C	ia		943.2 VS, p		
	"3	CD bend...........	1037 E	ia		ia		OC ("3+"14, "3+"16)-
	"4	CD bend...........	497 C	496.5 S		ia		
				(liquid)				
bm	"6	CD stretch.........	2292 E	2292 VW		ia		
				(solid)				
				[ 970.48		1		
	"e	Ring deform........	969 C	\ 969.77		ia		
				[ 966.76		J		
				(solid)				
big	Vl	CD bend...........	827 E	ia		ia		OC ("7 +"19).
	vs	Ring deform........	601 E	ia				OC (vs +Vm)-
				(1287.51		]		
bin	"8	Ring stretch........	1286 C	1286.41		ia		
				11285.14		J		
				(solid)				
	"10	CD bend.........	824 C	f 825.2				
				\ 822.57		I		
				(solid)				
eig	Vll	CD bend...........	662 C	ia		661.7 M, dp		
	"12	CD stretch.........	2287 C	2287 S		ia		
	"13	Ring stretch +	1335 B	1335 M		ia		
								
	"14	CD bend...........	814 B	814 S		ia		
etg	"15	CD stretch.........	2265 C	ia		2264.9 S, dp		
	"16	Ring stretch........	1552 C	ia		1551.5 S, dp		
	"17	CD bend...........	867 C	ia		867.3 S, dp		
	"18	Ring deform........	577 C	ia			577.4 M, dp	
					799.91			
					797.37			
	"19	CD bend...........	795 C		794.64		ia	
					790.9			
					790.3			
				(solid)				
	"20	Ring deform........	352 E	ia		ia		OC ("4 + C20, "14+"2o).
References
[1] IK.R. N. Herzfeld, C. K. Ingold, and H. G. Poole, J. Chem. Soc. 316 (1946).
[2] Th. S. Califano and B. Crawford, Jr., Speelrocliim. Aula 16, 889 (1960).
[3] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).
[4] IR. D. A. Dows and A. L. Pratt, Spectrochim. Acta 18, 433 (1962).
[5] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).
153
Molecule:      Cyclohexane C6Hi2
Symmetry   D3d Symmetry number d = 6
No. 220
Sym. species
No.
Approximate type of mode
Selected value of frequency
Infrared
Raman
Comments
dig
a2s 02m
VI
VI V% Vi Ví Vi
Vi
vs v»
"10 Vil
vu
V13 >'14 Vli
Vis
VII
vis
VS&
V20
Vll
V22
V23 V2i
Vii V2G
v-a vn
j»29 Vw Vtl V32
CH2 a-stretch.
CH2 s-stretch......
CH2 scis..........
CH2 rock..........
CC stretch........
CCC deform + CC
torsion..........
CHi) twist.........
CH2 wag..........
CC stretch + CC
torsion..........
CH2 wag..........
CH2 twist.........
CH2 a-stretch......
CH2 s-stretch......
CH2 eciE..........
CH2 rock..........
CCC deform........
CH2 a-stretch.......
CH2 s-stretch.......
CH2 scis...........
CH2 wag...........
CH2 twist..........
CC stretch.........
CH2 rock...........
CCC deform + CC
torsion...........
CH2 a-stretch.......
CH2 s-stretch.......
CH2 scis............
CH2 wag...........
CH2 twist..........
CH2 rock...........
CC stretch.........
CCC deform. + CC
torsion...........
2930 E
2852 C 1465 C 1157 C 802 C 383 C
1383 C 1157 C 1057 C
1437 C. 1090 C 2915 E 2860 E 1437 C 1030 D
523 A 2930 E 2897 E 1443 1347 1266 1027
785
426
C C
c c c c
2933 A 2863 A 1457 A 1355 B 1261 A 907 B 863 A 248 C
C7TV~
(Gas) ia
ia ia ia ia ia
»1383 "1157 1057
a1437 a1090 2915 M
1437 M / 1040 M \ 1016 M 523 W
"785
2933 VS 2863 VS 1457 VS 1355 W 1261 S
907 S
863 S
248 VV
(liquid)
cmr1 (Liquid) 2938 VS, p 2923 VS, p 2852 VS, p 1465 M, p 1157 S,p 802 VS, p 383 M, p
i a ia ia
ia ia ia ia ia ia
FR (2vt).
2897 M, vb 1443 S, dp 1347 S, dp 1266 VS, dp 1027 VS, dp 785VW,dp 426 S, dp
SF (v2, Vis, v2g).
FR (v23 + ^32)-SF (vi, Vll, V2i).
ia ia ia ia ia ia ia ia
" Observed in tbc crystalline state at abont 90 K. [8].
References
[1] R. A. Langseth and B. Bäk, J. Chem. Phys. 8, 403 (1940).
[2] Th. C. W. Beckett, K. S. Piteor, and R. Spitzer, J. Amer. Cbem. Soc. 69, 2488 (1947).
[3] R. N. I. Peokof'eva, L. M. Sverdlov and M. M. Sushchinskii, Opt. Spectrosc. 15, 250 (1963).
[4] IR. S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963).
[5] IR.Th. H. Takahashi, T. Shimanouchi, K. Fukushima, and T. Mivazawa, J. Mol. Spectrosc. 13, 43 (1964).
[6] IR.R. F. A. Miller and H. R. Colob, Spectrochim. Acta 20, 1517 (1964).
[7] Th. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965).
[8] IR. D. A. Dows, J. Mol. Spectrosc. 16, 302 (1965).
154
Molecule:      Cyclohexane-di2 CeD^
Symmetry   D3d Symmetry number d = 6
No. 221
Sym. species
die
No.
"1
"2
"3
"4 "5 "6
VI "s "9
via
"11 VVh "13 "14 "15 "16 "17 "18 "10 "20 "21 "22 "as "24
"25 "26 "27
"28 "00 "30 "31 "82
Approximate type of mode
CD2 a-stretcb.......
CD2 s-stretcb.......
CD 2 scis............
CD2 rock...........
CC stretch.........
CCC deform. + CC
torsion...........
CD 2 twist..........
CD2 wag...........
CC stretch. + CC
torsion...........
CD2 wag...........
CD2 twist
CD 2 a-stretch.......
CD2 s-stretch.......
CD 2 scis...........
CD 2 rock...........
CCC deform;.......
CD2 a-stretch.......
CD s-stretch........
CT)a scis ...........
CD2 wag...........
CD 2 twist..........
CC stretch.........
CD 2 rock...........
CCC deform. + CC
torsion...........
CD2 a-stretch.......
CD 2 s-stretch.......
CD 2 scis...........
CD2 wag...........
CD2 twist..........
CD2 rock...........
CC stretch.........
CCC deform. + CC torsion...........
Selected value of frequency
2152 2082 1117 1012 723 298
864 E 842 E 1187 E
1126 E
778 E 2206 C 2108 C 1091 B
917 A
395 B 2199 C 2104 C 1071 C 1212
937
795
637
373
2206 C 2108 C 1069 C
1165 A 991 A 687 B 720 A 203 C
Infrared
cm í (Gas)
ia
ia
ia
ia
ia
ia
ia ia ia
ia
2206 VS 2108 VS 1091 VS 917 VS 395. S ia ia
19
ia ia ia ia ia
2206 VS 2108 VS 1069 M (liquid) 1165 VS 991 VS 687 S 720 S
Raman
cm-1 (Liquid) 2152 VS, p 2082 VS, p 1117 M, p 1012 W, p 723 VS, p 298 W, p
Comments
ia ia ia
ia ia ia ia
ia
2199 VS, dp 2104 VS, dp 1071 M, dp 1212 M, dp 937 S, dp 795 S, dp 637 W, dp 373 M, dp
ia ia ia
ia ia ia ia ia
CF [4]. CF [4]. CF [4].
CF [4]. CF [4]. OV (?„). OV (*„).
OV (v«). OV ("13).
CF [4].
References
[1] IR. S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963).
[2] R. N. I. Peokof'eva, L. M. Sverdlov, and M. M. Sushchinskii, Opt. Spectrosc. 15, 250 (1963).
[3] IR.R. F. A. Miller and H. R. Golob, Spectrochim. Acta 20, 1517 (1964).
[4] IR.R.Th. H. Takahashi and T. Shimanouchi, to be published.
155
Molecule:      Poly (methylene) (CH2)n
Symmetry   B2h Symmetry number d = 4
No. 222
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments	
				cm-1	cm"1		
				(Solid)	(Solid)		
«„	Vl	C, II2 s-stretch...........	2848 C	ia	2848 S		
	VI	CH2 scis...............	1440 G	ia	1440 M		
	Vl	CG stretch.............	1131 C	ia	1131 M		
Clu	Vi	CH2 twist..............	a1050 D	ia,1050VW	ia		
bi„	Vh	GH2 wag...............	1370 D	ia	1370 VW		
	vs	CC stretch.............	1061 C	ia	1061 M		
bin		CIIi a-stretch...........	2919 C	2919 S	ia		
	vs	CH2 rock...............	725 C	b/ 731 S	1 ia		
				\ 720 S	/		
big	vs	CII2 twist..............	1295 C	ia	1295 M		
biu	via	CH2 s-stretch...........	2851 C	2851 S	ia		
	Vll	CH) scis................	1468 C	b/1473 S	1 ia		
				{1463 S	/		
bi0	Vll	CH2 a-stretch...........	2883 C	ia	2883 S		
	viz	GH2 rock...............	1168 C	ia	1168 W		
	via	CH2 wag...............	1176 C	1176 VW	ia		
a 1063 cm 1 is given to this mode in ref. 6. b Doublet due to the crystal field effect [1, 8].
References
[1] IR.Th. S. Krimm, C. Y. Liang, and G. B. B. M. Sutherland, J. Chem. Phys. 25, 549 (1956).
[2] R. J. R. Nielsen and A. H. Woollen, J. Chem. Phys. 26, 1391 (1957).
[3] IR. R. G. Snyder, J. Mol. Spectrosc. 4, 411 (1960).
[4] IR. J. R. Nielsen and R. F. Holland, J. Mol. Spectrosc. 4, 488 (1960); 6, 394 (1961).
[5] Th. M. Tasumi, T. Shimanouchi, and T. Miyazawa, J. Mol. Spectrosc. 9, 261 (1962).
[6] IR.Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 85, 117 (1963).
[7] R. R. G. Brown. J. Chem. Phys. 38, 221 (1963).
[8] Th. M. Tasumi and T. Shimanouchi, J. Chem. Phys. 43, 1245 (1965).
[9] IR.Th. R. G. Snyder, J. Mol. Spectrosc. 23, 224 (1967).
[10] IR. R. G. Snyder, J. Chem. Phys. 47, 1316 (1967).
[11] R. R. G. Snyder, J. Mol. Spectrosc. 36, 222 (1970).
156
Molecule:     Poly(methylene-d2)„ (CD2)
Symmetry   D2h Symmetry number d = 4
No. 223
Sym. species	No.	Approximate type of mode	Selected value of frequency	Infrared	Raman	Comments
				cm"1	cmr1	
				(Solid)	(Solid)	
ag	VI	CD2 s-stretch...........	2102 C	ia	2102 S	
	Vi	CD 2 scis...............	1146 C	ia	1146 M	
	V3	CC stretch.............	966 E	ia	966 VW	
au	Vi	CD2 twist..............	743 E	ia	ia	CF [5].
big	Vi		1249 C	ia	1249 W	
	"6	CC stretch.............	820 E	ia		CF [5].
bin	Vi	CD2 a-stretch...........	2192 C	2192 S	ia	
	Vs	CD2 rock...............	526 C	a/ 528 M	) ia	
				\ 522 M	/	
big	v<*	CD 2 twist..............	916 C	ia	916 M	
biu	do	CD 2 s-stretch...........	2088 C	2088 S	ia	
	Vll	CD2 scis...............	1090 C	a/1092 S	1 ia	
				\10«7 S	/	
big	Vli	CD 2 a-stretch...........	2197 C	ia	2197 M	
	vn	CD2 rock................	991 C	ia	991 M	
bzu	Vli	CD2 wag...............	889 E		ia	CF [5].
						
a Doublet due to the crystal field effect [5]. References
[1] IR. N. Sheppard and G. B. B. M. Sutherland, Nature 159, 739 (1947).
[2] IR. L. C. Leitch, P. E. Gagnon, and A. Cambron, Can. J. Res. B28, 256 (1950).
[3] R. R. G. Brown, J. Chem. Phys. 38, 221 (1963).
[4] IR. M. Tasumi, T. Shimanouchi, H. Tanaka, and S. Ikeda, J. Polymer Sei. A2, 1607 (1964).
[5] IR.Th.      M. Tasumi and T. Shimanouchi, J. Chem. Phys. 43, 1245 (1965).
157
5.   Empirical Formula Index
In this index molecules are divided into two groups: (a) those containing no carbon atoms, which are arranged with the elemental symbols of the empirical formulas in alphabetical order and are listed alphabetically, and in ascending order of the empirical formula subscripts; (b) molecules containing carbon, which are ordered in the same way except that carbon is listed first and hydrogen second. No distinction is made
for isotpic species in the empirical formula; this deuterium is listed as H.
Compounds Not
Empirical formula Name		Molecule ISo.
AsH3	Arsine	21
AsHs	Arsine-d3	22
B2H6	Diborane-uB2H6	55
B2H6	Diborane-10B2H6	56
B2H6	Diborane-10B2D6	57
BrClsSi	Bromotrichlorosilane	45
BrHsSi	Silyl bromide	44
Br2Cl2Si	Dibromodichlorosilane	49
Br3ClSi	Tribromochlorosilane	47
Br4Ge	Germanium tetrabromide	39
Br4Si	Silicon tetrabromide	31
Br4Sn	Tin tetrabromide	41
CIH3S1	Silyl chloride	43
ClI3Si	Chlorotriiodosilane	48
CI2O	Oxygen dichloride	8
Cl8ISi	Trichloroiodosilane	46
CI3P	Phosphorus trichloride	20
CI4Ge	Germanium tetrachloride	38
Cl4Si	Silicon tetrachloride	30
Cl,Sn	Tin tetrachloride	40
FH3S1	Silyl fluoride	42
F20	Oxygen difluoride	7
FSN	Nitrogen trifluoride	16
F3P	Phosphorus trifluoride	19
F4Si	Silicon tetrafluoride	29
F6Mo	Molybdenum hexafluoride	52
F6S	Sulfur hexafluoride	50
F6Se	Selenium hexafluoride	51
F6U	Uranium hexafluoride	54
Containing Carbon
Empirical formula Name		Molecule No.
F«W	Tungsten hexa fluoride	53
GeH4	Germane	33
GeH4	Germane-di	34
GeH4	Germane-dj	35
GeH(	Germane-d3	36
GeH4	Germane-d4	37
H20	Water	4
H20	Water-dj	5
H.O	Water-d2	6
H2S	Hydrogen sulfide	9
H2S	Deuterium sulhde	10
H2Se	Hydrogen selenide	12
H2Se	Hydrogen deuterium selenide	13
H„N	Ammonia	14
H3N	Ammonia-ds	15
H3P	Phosphine	17
H3P	Phosphine-d3	18
H3Sb	Stibine	23
HsSb	Stibine-d3	24
H,Si	Silane	25
H4Si	Silane-d2	26
H4Si	Silane-do	27
H4Si	Silane-d4	28
I4Si	Silicon tetraiodide	32
N20	Nitrous oxide	1
N20	Nitrous oxide-»N»NO	2
N20	Nitrous oxide-15NaO	3
o2s	Sulfur dioxide	11
Compounds Containing Carbon
Empirical formula Name		Molecule No.	Empirical formula Name		Molecule Nu.
CBrCl3	Bromotrichloromethane	93	CHBr3	Tribromomethane-di	92
CBrN	Cyanogen bromide-,9BrCN	66	CHCL	Trichloromethane	89
CBrN	Cyanogen bromide-81BrCN	67	CHCls	Trichloromethane-di	90
CBr,Cl2	Dibromodichloromethane	101	CHF3	Trifluoromethane	88
CBrsCl	Tribromocbloromethane	94	CHN	Hydrogen cyanide	62
CBr4	Carbon tetrabromide	78	CHN	Deuterium cyanide	63
en \	Cyanogen chloride-35ClCN	fi4	CHjRrCl	Ttromoehlorome.thane	102
CC1N	Cyanogen chloride-3'ClCN	65	CH2BrCI	Bromochlorometha ne -di	103
ecu	Carbon tetrachloride	77	CHjBrCl	Bromochloromethane-d2	104
CF4	Carbon tetrafluoride	76	CH2Br2	Dibromomethane	98
CI.	Carbon tetraiodid-e	70	CH2Br2	Dibromometbaoe -di	99
COS	Carbonyl sulfide	61	CH2Br2	Dibromomethane -d2	100
C02	Carbon dioxide	58	CH2C12	Dichloromethane	95
co2	Carbon dioxide-13C02	59	CH2C12	Dichloromelhane-di	96
CS2	Carbon disulfide	60	CH2C12	Dichloromethane-d2	97
CHBr3	Tribromomethane	91	CH20	Formaldehyde	68
158
Empirical formula         Name                 Molecule No.		
CHzO	Formaldehyde-di	69
CH20	Formaldehyde-d2	70
CH202	Formic acid	105
CH202	Formic acid-d2	106
CH3Br	Methyl bromide	84
CHaBr	Methyl bromide-da	85
CHaCl	Methyl chloride	82
CHaCI	Methyl chloride-d3	83
CH3F	Methyl fluoride	80
CH5F	Methyl fluoride-d3	81
CH3I	Methyl iodide	86
CH3I	Methyl iodide-d3	87
CH4	Methane	71
CH4	Methane-di	72
CH4	Methane-d2	73
CHi	Methane-d3	74
CH4	Methane-d4	75
CH40 (Gas)	Methanol	107
CfLO	Methanol	108
(Liquid)		
CH40 (Gas)	Methanol-di	109
CH40	Methanol-di	110
(Liquid)		
CH40 (Gas)	Methanol-da	111
CH40	Methanol-ds	112
(Liquid)		
CH40 (Gas)	Methanol-d4	113
CH6N	Methylamine	114
CH5N	Methylamine-d2	115
CH6N	Methylamine-d3	116
CH6N	Methylamine-ds	117
C2Br4	Tetrabromoethylene	128
C2Br6	Hexabromoethane	159
C2CI2F2	Trans-1,2-Dichloro-l, 2-	138
	difluoroethylene	
C2CI2F2	1, l-Dichloro-2,2-difluoroethylene	142
C2C14	Tetrachloroethylene	127
C2CI6	Hexachloroethane	158
C2F4	Tetrafluoroethylene	126
C2Fe	Hexafluoroethane	157
C2HBr	Bromoacetylene	123
C2HC1	Chloroacetylene	122
C2HF	Fluoroacetylene	121
C2H2	Acetylene	118
C2H2	Acetylene-di	119
C2H2	Acetylene-d2	120
C2H2C12	Trans-1,2-Dichloroetbylene	132
C2H2C12	Trans-1,2-Dichloroethylene-di	133
C2H2CI2	Trans-1,2-Diehloroethylene-d2	134
C2H2Gli	Cis-1,2-Dichloroethylene	135
C2H2Ci2	Cis-1,2-Dichloroethylene-di	136
C2H2C12	Cis-1,2-Dichloroethylene-d2	137
C2H2C12	1,1-Dichloroethylene	139
C2H2CI2	1,1-Dichloroethylene-di	140
C2tI2Cl2	1,1-Dichloroethylene-d2	141
C2H2F2	Cis-1,2-Difluoroethylene	129
G2H2F2	Cis-1,2-Difluoroethylene-di	130
C^H^Fs»	Cis-1,2-Difluoroethylene-d2	131
C2H2N20	1,2,5-Oxadiazole	147
C2HaN	Methyl cyanide	143
C2H3N	Methyl cyanide-da	144
C2H3N	Methyl isocyanide	145
Empirical formula        Name                Molecule No.		
C2H3N	Methyl isocyanide-ds	146
C2H4	Ethylene	124
C2H4	Ethylene-d4	125
C2H4BrCl	l-Bromo-2-chloroethane, trans form	164
C2H4BrCl	l-Bromo-2-chloroethane, gauche form	165
C2H4Br2	1,2-Dibromoethane, trans form	162
C2H4Br2	1,2-Dibromoethane, gauche form	163
C2H4C12	1,2-Dichloroethane, trans form	160
C2H4C12	1,2-Dichloroethane, gauche form	161
CAO	Ethylene oxide	149
C2H40	Ethylene oxide-d4	150
C2H40	Acetaldehyde	151
C2H40	Acetaldehyde -di	152
CAO	Acetaldehyde-ch	153
C2H402	Methyl formate	170
C2H402	Methyl formate-di	171
C2H402	Methyl formate-d3	172
ČAO,	Methyl formate-d4	173
C2H402	Acetic acid	174
C2H402	Acetic acid-di	175
C2H4Si	Silylacetylene	148
C2H6Br	Bromoe thane	168
C2H6C1	Chloroethane	167
CÄF	Fluoroethane	166
CAN	Ethylene imine	169
C2H6	Ethane	154
C2H6	Ethane-d3	155
C2He	Ethane-d6	156
C2H60	Dimethylether	176
CÄO	Dimethyletfaer -d3	177
C3H2N2	Malononitrile	183
CaH2N2	Malononitrile-d2	184
C3H4	Allene	178
CaH4	M ethyla cety lene	179
C3H4	Methylacetylene-di	180
C3H4	Methylacetylene-d3	181
C3H4	Methylacetylene-d4	182
C3H40	Propenal	185
C3H5N	Ethylcyanide	188
C,H,	Cyclopropane	186
CsHe	Cyclopropane -de	187
C8H60	Acetone	189
C3H60	Acetone-d3	190
C3H80	Acetone-de	191
CaHgOz	Methyl acetate	197
C3H602	Methyl-d3-acetate	198
C3He02	Methyl acetate-ds	199
CgH602	Methyl acetate-de	200
C3H8	Propane	192
CjHa	Propane-da	193
C3H8	Propane-du	194
C3H8	Propane-de	195
Calls	Propane-ds	196
C4H2	Butadiyne	201
C4H40	Furan	202
C4H4S	Thiophene	203
C4H4S	Thiophene-d4	204
C4H6	1,3-Buta diene	205
C4H6	1,3-Butadiene-dj, trans	206
C4Ha	l,3-Butadiene-l,l,2-d3	207
C^Hß	1,3-Butadiene-l ,1,4,4-d,	208
C4H6	1,3-Bntadiene-de	209
159
Empirical formula Name Molecule No.
C4H6 2-Butyne 210
C4HB Cyclobutane 211
C4H8 Cyclobutane-ds 212
C4H8 2-Metbylpropene 213
C4IIS 2-Mcthyl-a3-prop<;Tie-3,3,3-d3 214
C4H8O 2-Butanone, trans form 215
C4H10 n-Butane, trans form 216
Empirical formula Name Molecule No.
C4H10 n-Butane, gauche form 127
C6H6 Benzene 218
CCHB Benzene-d6 219
CeHis Cyclohexane 220
CH12 Cyoloboxano-d12 221
(CH2)n Poly (methylene) 222
(CH2)n Poly(methylene-d2) 223
160