CCCBDB Vibrational frequency scaling factor page 2

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

Vibrational frequency scaling factors

QCISD/6-31G(2df,p)

Scale factor	How many	Source
Molecules	Vibrations
0.947 ± 0.018	153	1290	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.947 ± 0.018

153

1290

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4504	4161	0.924	1	1
LiH	Lithium Hydride	1	Σ	1415	1360	0.961	2	2
Li₂	Lithium diatomic	1	Σ_g	345	346	1.002	3	3
NaH	sodium hydride	1	Σ	1174	1133	0.965	4	4
Na₂	Sodium diatomic	1	Σ_g	151	158	1.044	5	5
BeH	beryllium monohydride	1	Σ	2095	1987	0.948	6	6
BH	Boron monohydride	1	Σ	2394	2269	0.948	7	7
CH	Methylidyne	1	Σ	2887	2733	0.947	8	8
		1	Σ	3184			8	9
C₂	Carbon diatomic	1	Σ_g	1862	1827	0.982	9	10
SiH	Silylidyne	1	Σ	2082	1971	0.947	10	11
CN	Cyano radical	1	Σ	2181	2042	0.936	11	12
N₂	Nitrogen diatomic	1	Σ_g	2427	2330	0.960	12	13
		1	Σ_g	1777	1733	0.975	12	14
PH	phosphorus monohydride	1	Σ	2395	2276	0.950	13	15
		1	Σ	2416	2319	0.960	13	16
PN	Phosphorus mononitride	1	Σ	1368	1323	0.967	14	17
P₂	Phosphorus diatomic	1	Σ_g	798	775	0.971	15	18
OH	Hydroxyl radical	1	Σ	3784	3570	0.943	16	19
LiO	lithium oxide	1	Σ	853	799	0.937	17	20
BeO	beryllium oxide	1	Σ	1434	1435	1.001	18	21
CO	Carbon monoxide	1	Σ	2184	2143	0.981	19	22
		1	Σ	1838			19	23
NaO	sodium monoxide	1	Σ	525			20	24
SiO	Silicon monoxide	1	Σ	1240	1230	0.992	21	25
HS	Mercapto radical	1	Σ	2727	2599	0.953	22	26
CS	carbon monosulfide	1	Σ	1279	1272	0.994	23	27
SO	Sulfur monoxide	1	Σ	1173	1138	0.970	24	28
		1	Σ	1127	1054	0.936	24	29
SiS	silicon monosulfide	1	Σ	751	744	0.992	25	30
HF	Hydrogen fluoride	1	Σ	4222	3961	0.938	26	31
LiF	lithium fluoride	1	Σ	981	896	0.913	27	32
CF	Fluoromethylidyne	1	Σ	1350	1286	0.953	28	33
F₂	Fluorine diatomic	1	Σ_g	1006	894	0.888	29	34
NaF	sodium fluoride	1	Σ	609	529	0.868	30	35
AlF	Aluminum monofluoride	1	Σ	842	793	0.941	31	36
SF	Monosulfur monofluoride	1	Σ	839	829	0.988	32	37
HCl	Hydrogen chloride	1	Σ	3031	2886	0.952	33	38
LiCl	lithium chloride	1	Σ	636	634	0.996	34	39
ClF	Chlorine monofluoride	1	Σ	790	773	0.979	35	40
NaCl	Sodium Chloride	1	Σ	362	361	0.999	36	41
AlCl	Aluminum monochloride	1	Σ	486	478	0.982	37	42
SCl	sulfur monochloride	1	Σ	580	577	0.995	38	43
Cl₂	Chlorine diatomic	1	Σ_g	567	554	0.977	39	44
BeH₂	beryllium dihydride	2	Σ_u	2298	2159	0.940	40	45
		3	Π_u	735	698	0.950	40	46
SiH₂	silicon dihydride	1	A₁	2116	1996	0.943	41	47
		2	A₁	1048	999	0.954	41	48
		3	B₂	2114	1993	0.942	41	49
HCN	Hydrogen cyanide	1	Σ	3515	3312	0.942	42	50
		2	Σ	2169	2089	0.963	42	51
		3	Π	786	712	0.905	42	52
HNC	hydrogen isocyanide	1	Σ	3911	3653	0.934	43	53
		2	Σ	2089	2029	0.971	43	54
		3	Π	540	477	0.883	43	55
HCP	Phosphaethyne	1	Σ	3408	3217	0.944	44	56
		2	Σ	1324	1278	0.966	44	57
		3	Π	746	674	0.904	44	58
H₂O	Water	1	A₁	3889	3657	0.940	45	59
		2	A₁	1716	1595	0.929	45	60
		3	B₂	3999	3756	0.939	45	61
HO₂	Hydroperoxy radical	1	A'	3710	3436	0.926	46	62
		2	A'	1473	1392	0.945	46	63
		3	A'	1145	1098	0.958	46	64
CO₂	Carbon dioxide	1	Σ_g	1382	1333	0.965	47	65
		2	Σ_u	2441	2349	0.962	47	66
		3	Π_u	701	667	0.951	47	67
N₂O	Nitrous oxide	1	Σ	2366	2224	0.940	48	68
		2	Σ	1317	1285	0.976	48	69
		3	Π	628	589	0.938	48	70
H₂S	Hydrogen sulfide	1	A₁	2753	2615	0.950	49	71
		2	A₁	1247	1183	0.949	49	72
		3	B₂	2769	2626	0.948	49	73
HBS	hydrogen boron sulfide	1	Σ	2881	2736	0.950	50	74
		2	Σ	1185	1172	0.989	50	75
OCS	Carbonyl sulfide	1	Σ	2141	2062	0.963	51	76
		2	Σ	872	859	0.985	51	77
		3	Π	546	520	0.952	51	78
SO₂	Sulfur dioxide	1	A₁	1194	1151	0.964	52	79
		2	A₁	529	518	0.979	52	80
		3	B₂	1410	1362	0.966	52	81
SSO	Disulfur monoxide	1	A'	1208	1166	0.966	53	82
		2	A'	708	679	0.959	53	83
		3	A'	386	380	0.983	53	84
HOF	Hypofluorous acid	1	A'	3824	3578	0.936	54	85
		2	A'	1442	1362	0.945	54	86
		3	A'	972	893	0.919	54	87
CF₂	Difluoromethylene	1	A₁	1289	1225	0.951	55	88
		2	A₁	681	667	0.980	55	89
		3	B₂	1203	1114	0.926	55	90
FNO	Nitrosyl fluoride	1	A'	1865	1844	0.989	56	91
		2	A'	849	766	0.902	56	92
		3	A'	598	520	0.870	56	93
F₂O	Difluorine monoxide	1	A₁	999	928	0.929	57	94
		2	A₁	490	461	0.941	57	95
		3	B₂	942	831	0.882	57	96
HOCl	hypochlorous acid	1	A'	3851	3609	0.937	58	97
		2	A'	1311	1239	0.945	58	98
		3	A'	750	724	0.966	58	99
ClCN	chlorocyanogen	1	Σ	2319	2216	0.955	59	100
		2	Σ	751	744	0.991	59	101
		3	Π	404	378	0.936	59	102
ClNO	Nitrosyl chloride	1	A'	1848	1800	0.974	60	103
		2	A'	629	596	0.947	60	104
		3	A'	357	332	0.929	60	105
OClO	Chlorine dioxide	1	A₁	975	946	0.970	61	106
		2	A₁	455	448	0.985	61	107
		3	B₂	1146	1110	0.969	61	108
BH₃	boron trihydride	2	A₂"	1171	1148	0.980	62	109
		3	E'	2750	2602	0.946	62	110
		4	E'	1235	1197	0.969	62	111
AlH₃	aluminum trihydride	1	A₁'	1977	1900	0.961	63	112
		2	A₂"	719	698	0.971	63	113
		3	E'	1989	1883	0.947	63	114
		4	E'	810	783	0.967	63	115
C₂H₂	Acetylene	1	Σ_g	3577	3374	0.943	64	116
		2	Σ_g	2056	1974	0.960	64	117
		3	Σ_u	3478	3289	0.946	64	118
		4	Π_g	545	612	1.122	64	119
		5	Π_u	788	730	0.926	64	120
SiH₃	Silyl radical	1	A₁	2259	2136	0.946	65	121
		2	A₁	788	728	0.924	65	122
		3	E	2291	2185	0.954	65	123
		4	E	959	922	0.961	65	124
NH₃	Ammonia	1	A₁	3517	3337	0.949	66	125
		2	A₁	1152	950	0.825	66	126
		3	E	3645	3444	0.945	66	127
		4	E	1719	1627	0.947	66	128
PH₃	Phosphine	1	A₁	2458	2323	0.945	67	129
		2	A₁	1051	992	0.944	67	130
		3	E	2466	2328	0.944	67	131
		4	E	1171	1118	0.954	67	132
H₂CO	Formaldehyde	1	A₁	2973	2782	0.936	68	133
		2	A₁	1829	1746	0.954	68	134
		3	A₁	1566	1500	0.958	68	135
		4	B₁	1213	1167	0.962	68	136
		5	B₂	3034	2843	0.937	68	137
		6	B₂	1294	1249	0.966	68	138
H₂O₂	Hydrogen peroxide	1	A	3848	3599	0.935	69	139
		2	A	1476	1402	0.950	69	140
		3	A	954	877	0.919	69	141
		4	A	394	371	0.941	69	142
		5	B	3848	3608	0.938	69	143
		6	B	1374	1266	0.921	69	144
H₂CS	Thioformaldehyde	1	A₁	3133	2971	0.948	70	145
		2	A₁	1516	1456	0.960	70	146
		3	A₁	1089	1059	0.973	70	147
		4	B₁	1032	990	0.959	70	148
		5	B₂	3224	3025	0.938	70	149
		6	B₂	1010	991	0.981	70	150
CF₂O	Carbonic difluoride	1	A₁	2025	1928	0.952	71	151
		2	A₁	1013	965	0.953	71	152
		3	A₁	597	584	0.978	71	153
		4	B₁	819	774	0.946	71	154
		5	B₂	1344	1249	0.930	71	155
		6	B₂	636	626	0.985	71	156
BF₃	Borane, trifluoro-	1	A₁'	911	888	0.975	72	157
		2	A₂"	718	691	0.963	72	158
		3	E'	1523	1449	0.952	72	159
		4	E'	499	480	0.962	72	160
NF₃	Nitrogen trifluoride	1	A₁	682	1032	1.514	73	161
		2	A₁	1099	647	0.589	73	162
		3	E	517	907	1.755	73	163
		4	E	1024	492	0.481	73	164
AlF₃	Aluminum trifluoride	1	A₁'	716	690	0.963	74	165
		2	A₂"	308	297	0.964	74	166
		3	E'	997	935	0.938	74	167
		4	E'	245	263	1.072	74	168
PF₃	Phosphorus trifluoride	1	A₁	912	892	0.978	75	169
		2	A₁	488	487	0.999	75	170
		3	E	895	860	0.960	75	171
		4	E	343	344	1.003	75	172
ClNO₂	Nitryl chloride	1	A₁	1368	1267	0.927	76	173
		2	A₁	822	793	0.964	76	174
		3	A₁	418	364	0.870	76	175
		4	B₁	692	652	0.941	76	176
		5	B₂	1782	1684	0.945	76	177
		6	B₂	425	408	0.960	76	178
ClF₃	Chlorine trifluoride	1	A₁	783	752	0.960	77	179
		2	A₁	566	529	0.934	77	180
		3	A₁	345	328	0.950	77	181
		4	B₁	332	328	0.988	77	182
		5	B₂	748	702	0.939	77	183
		6	B₂	447	442	0.989	77	184
CCl₂O	Phosgene	1	A₁	1902	1827	0.961	78	185
		2	A₁	588	567	0.965	78	186
		3	A₁	306	285	0.932	78	187
		4	B₁	600	580	0.967	78	188
		5	B₂	885	849	0.959	78	189
		6	B₂	452	440	0.974	78	190
PCl₃	Phosphorus trichloride	1	A₁	529	504	0.952	79	191
		2	A₁	264	252	0.955	79	192
		3	E	526	482	0.916	79	193
		4	E	190	198	1.045	79	194
CH₄	Methane	1	A₁	3081	2917	0.947	80	195
		2	E	1594	1534	0.962	80	196
		3	T₂	3207	3019	0.942	80	197
		4	T₂	1375	1306	0.950	80	198
CH₂NH	Methanimine	1	A'	3498	3263	0.933	81	199
		2	A'	3198	3024	0.946	81	200
		3	A'	3099	2914	0.940	81	201
		4	A'	1717	1638	0.954	81	202
		5	A'	1508	1452	0.963	81	203
		6	A'	1397	1344	0.963	81	204
		7	A'	1085	1058	0.975	81	205
		8	A"	1182	1127	0.954	81	206
		9	A"	1100	1061	0.964	81	207
NH₂OH	hydroxylamine	1	A'	3895	3650	0.937	82	208
		2	A'	3495	3294	0.943	82	209
		3	A'	1706	1605	0.941	82	210
		4	A'	1454	1353	0.931	82	211
		5	A'	1200	1115	0.930	82	212
		6	A'	980	895	0.914	82	213
		7	A"	3580	3359	0.938	82	214
		8	A"	1365	1295	0.948	82	215
		9	A"	400	386	0.965	82	216
CH₂CO	Ketene	1	A₁	3247	3070	0.946	83	217
		2	A₁	2245	2152	0.959	83	218
		3	A₁	1439	1388	0.964	83	219
		4	A₁	1177	1118	0.950	83	220
		5	B₁	615	588	0.956	83	221
		6	B₁	564	528	0.937	83	222
		7	B₂	3354	3166	0.944	83	223
		8	B₂	1015	977	0.962	83	224
		9	B₂	453	433	0.955	83	225
HCOOH	Formic acid	1	A'	3817	3570	0.935	84	226
		2	A'	3121	2943	0.943	84	227
		3	A'	1869	1770	0.947	84	228
		4	A'	1441	1387	0.962	84	229
		5	A'	1351	1229	0.910	84	230
		6	A'	1164	1105	0.949	84	231
		7	A'	638	625	0.980	84	232
		8	A"	1088	1033	0.949	84	233
		9	A"	692	638	0.923	84	234
HNO₃	Nitric acid	1	A'	3802	3550	0.934	85	235
		2	A'	1817	1708	0.940	85	236
		3	A'	1418	1331	0.939	85	237
		4	A'	1379	1325	0.961	85	238
		5	A'	972	879	0.904	85	239
		6	A'	696	647	0.930	85	240
		7	A'	608	579	0.953	85	241
		8	A"	813	762	0.937	85	242
		9	A"	513	456	0.889	85	243
CH₃F	Methyl fluoride	1	A₁	3077	2930	0.952	86	244
		2	A₁	1540	1464	0.951	86	245
		3	A₁	1124	1049	0.933	86	246
		4	E	3162	3006	0.951	86	247
		5	E	1532	1467	0.957	86	248
		6	E	1233	1182	0.959	86	249
CH₂F₂	Methane, difluoro-	1	A₁	3095	2948	0.953	87	250
		2	A₁	1580	1508	0.954	87	251
		3	A₁	1168	1111	0.952	87	252
		4	A₁	542	529	0.976	87	253
		5	A₂	1314	1262	0.961	87	254
		6	B₁	3160	3014	0.954	87	255
		7	B₁	1223	1178	0.964	87	256
		8	B₂	1525	1435	0.941	87	257
		9	B₂	1186	1090	0.919	87	258
CHF₃	Methane, trifluoro-	1	A₁	3170	3036	0.958	88	259
		2	A₁	1187	1117	0.941	88	260
		3	A₁	721	700	0.970	88	261
		4	E	1461	1372	0.939	88	262
		5	E	1242	1152	0.927	88	263
		6	E	519	507	0.976	88	264
SiH₃F	monofluorosilane	1	A₁	2303	2206	0.958	89	265
		2	A₁	1029	990	0.962	89	266
		3	A₁	896	872	0.973	89	267
		4	E	2307	2196	0.952	89	268
		6	E	992	956	0.963	89	269
		8	E	744	728	0.979	89	270
CH₃Cl	Methyl chloride	1	A₁	3122	2966	0.950	90	271
		2	A₁	1416	1355	0.957	90	272
		3	A₁	761	732	0.961	90	273
		4	E	3228	3042	0.942	90	274
		5	E	1514	1455	0.961	90	275
		6	E	1052	1015	0.965	90	276
SiH₃Cl	chlorosilane	1	A₁	2307	2201	0.954	91	277
		2	A₁	979	949	0.969	91	278
		3	A₁	557	551	0.990	91	279
		4	E	2319	2195	0.947	91	280
		5	E	984	954	0.969	91	281
		6	E	678	664	0.980	91	282
CH₂Cl₂	Methylene chloride	1	A₁	3172	2999	0.946	92	283
		2	A₁	1497	1467	0.980	92	284
		3	A₁	737	717	0.973	92	285
		4	A₁	289	282	0.974	92	286
		5	A₂	1202	1153	0.959	92	287
		6	B₁	3252	3040	0.935	92	288
		7	B₁	922	898	0.974	92	289
		8	B₂	1323	1268	0.958	92	290
		9	B₂	803	758	0.944	92	291
SiH₂Cl₂	dichlorosilane	1	A₁	2331	2224	0.954	93	292
		2	A₁	984	954	0.970	93	293
		3	A₁	535	527	0.985	93	294
		4	A₁	188	188	0.999	93	295
		5	A₂	732	710	0.970	93	296
		6	B₁	2346	2237	0.954	93	297
		7	B₁	612	602	0.984	93	298
		8	B₂	903	876	0.970	93	299
		9	B₂	600	590	0.984	93	300
CHCl₃	Chloroform	1	A₁	3227	3034	0.940	94	301
		2	A₁	690	680	0.986	94	302
		3	A₁	376	366	0.974	94	303
		4	E	1271	1220	0.960	94	304
		5	E	819	774	0.945	94	305
		6	E	267	260	0.975	94	306
CF₂Cl₂	difluorodichloromethane	1	A₁	1183	1101	0.931	95	307
		2	A₁	687	667	0.972	95	308
		3	A₁	469	458	0.977	95	309
		4	A₁	265	262	0.988	95	310
		5	A₂	329	322	0.979	95	311
		6	B₁	944	902	0.955	95	312
		7	B₁	448	437	0.976	95	313
		8	B₂	1270	1159	0.912	95	314
		9	B₂	443	446	1.008	95	315
SiHCl₃	Trichlorosilane	1	A₁	2364	2261	0.956	96	316
		2	A₁	502	499	0.994	96	317
		3	A₁	254	254	0.999	96	318
		4	E	827	811	0.981	96	319
		5	E	613	600	0.979	96	320
		6	E	175	176	1.006	96	321
C₂H₄	Ethylene	1	A_g	3205	3026	0.944	97	322
		2	A_g	1703	1623	0.953	97	323
		3	A_g	1395	1342	0.962	97	324
		4	A_u	1073	1023	0.954	97	325
		5	B_1u	3186	2989	0.938	97	326
		6	B_1u	1493	1444	0.967	97	327
		7	B_2g	969	940	0.970	97	328
		8	B_2u	3292	3105	0.943	97	329
		9	B_2u	832	826	0.993	97	330
		10	B_3g	3267	3086	0.945	97	331
		11	B_3g	1255	1217	0.970	97	332
		12	B_3u	991	949	0.957	97	333
C₄H₂	Diacetylene	6	Π_g	627	627	1.001	98	334
		7	Π_g	437	482	1.104	98	335
		8	Π_u	608	630	1.036	98	336
		9	Π_u	218	231	1.062	98	337
N₂H₄	Hydrazine	1	A	3616	3398	0.940	99	338
		2	A	3520	3329	0.946	99	339
		3	A	1723	1642	0.953	99	340
		4	A	1380	1275	0.924	99	341
		5	A	1158	1076	0.930	99	342
		6	A	896	780	0.871	99	343
		7	A	413	377	0.911	99	344
		8	B	3621	3350	0.925	99	345
		9	B	3509	3314	0.945	99	346
		10	B	1711	1628	0.952	99	347
		11	B	1339	1275	0.952	99	348
		12	B	1076	966	0.898	99	349
CH₃CN	Acetonitrile	1	A₁	3109	2954	0.950	100	350
		2	A₁	2364	2267	0.959	100	351
		3	A₁	1441	1385	0.961	100	352
		4	A₁	933	920	0.986	100	353
		5	E	3195	3009	0.942	100	354
		6	E	1507	1448	0.961	100	355
		7	E	1078	1041	0.966	100	356
		8	E	384	362	0.942	100	357
CH₃OH	Methyl alcohol	1	A'	3914	3681	0.941	101	358
		2	A'	3171	3000	0.946	101	359
		3	A'	3048	2844	0.933	101	360
		4	A'	1549	1477	0.953	101	361
		5	A'	1519	1455	0.958	101	362
		6	A'	1420	1345	0.947	101	363
		7	A'	1117	1060	0.949	101	364
		8	A'	1087	1033	0.951	101	365
		9	A"	3103	2960	0.954	101	366
		10	A"	1533	1477	0.963	101	367
		11	A"	1201	1165	0.970	101	368
		12	A"	329	200	0.608	101	369
CHONH₂	formamide	1	A'	3814	3564	0.934	102	370
		2	A'	3671	3439	0.937	102	371
		3	A'	3020	2854	0.945	102	372
		4	A'	1851	1754	0.948	102	373
		5	A'	1639	1577	0.962	102	374
		6	A'	1455	1390	0.956	102	375
		7	A'	1293	1258	0.973	102	376
		8	A'	1069	1046	0.978	102	377
		9	A'	567	581	1.025	102	378
		10	A"	1082	1021	0.944	102	379
		11	A"	646	603	0.933	102	380
		12	A"	134i	289	-2.149	102	381
CH₃SH	Methanethiol	1	A'	3204	3000	0.936	103	382
		2	A'	3108	2931	0.943	103	383
		3	A'	2747	2597	0.945	103	384
		4	A'	1521	1475	0.970	103	385
		5	A'	1395	1335	0.957	103	386
		6	A'	1120	1074	0.959	103	387
		7	A'	813	803	0.987	103	388
		8	A'	737	708	0.960	103	389
		9	A"	3205	3000	0.936	103	390
		10	A"	1509	1430	0.948	103	391
		11	A"	995	976	0.981	103	392
CH₂CHF	Ethene, fluoro-	1	A'	3324	3115	0.937	104	393
		2	A'	3253	3080	0.947	104	394
		3	A'	3220	3052	0.948	104	395
		4	A'	1747	1654	0.947	104	396
		5	A'	1444	1380	0.956	104	397
		6	A'	1360	1306	0.960	104	398
		7	A'	1206	1156	0.958	104	399
		8	A'	963	929	0.965	104	400
		9	A'	484	483	0.998	104	401
		10	A"	993	940	0.947	104	402
		11	A"	895	863	0.964	104	403
		12	A"	747	711	0.952	104	404
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3248	3070	0.945	105	405
		2	A₁	1827	1728	0.946	105	406
		3	A₁	1433	1360	0.949	105	407
		4	A₁	966	926	0.958	105	408
		5	A₁	563	550	0.977	105	409
		6	A₂	744	714	0.959	105	410
		7	B₁	841	803	0.955	105	411
		8	B₁	660	611	0.926	105	412
		9	B₂	3356	3154	0.940	105	413
		10	B₂	1396	1302	0.932	105	414
		11	B₂	989	955	0.966	105	415
		12	B₂	441	438	0.993	105	416
C₂H₃Cl	Ethene, chloro-	1	A'	3308	3121	0.943	106	417
		2	A'	3271	3086	0.943	106	418
		3	A'	3209	3030	0.944	106	419
		4	A'	1689	1608	0.952	106	420
		5	A'	1428	1368	0.958	106	421
		6	A'	1322	1279	0.967	106	422
		7	A'	1057	1030	0.975	106	423
		8	A'	740	720	0.973	106	424
		9	A'	399	395	0.990	106	425
		10	A"	994	941	0.947	106	426
		11	A"	941	896	0.952	106	427
		12	A"	640	620	0.969	106	428
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3223	3035	0.942	107	429
		2	A₁	1697	1627	0.959	107	430
		3	A₁	1428	1400	0.980	107	431
		4	A₁	619	603	0.975	107	432
		5	A₁	302	299	0.992	107	433
		6	A₂	715	686	0.960	107	434
		7	B₁	924	875	0.947	107	435
		8	B₁	472	460	0.975	107	436
		9	B₂	3325	3130	0.941	107	437
		10	B₂	1131	1095	0.968	107	438
		11	B₂	827	800	0.967	107	439
		12	B₂	377	372	0.988	107	440
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3284	3077	0.937	108	441
		2	A₁	1691	1587	0.939	108	442
		3	A₁	1229	1179	0.960	108	443
		4	A₁	738	711	0.963	108	444
		5	A₁	170	173	1.017	108	445
		6	A₂	924	876	0.948	108	446
		7	A₂	419	406	0.970	108	447
		8	B₁	733	697	0.950	108	448
		9	B₂	3262	3072	0.942	108	449
		10	B₂	1341	1303	0.972	108	450
		11	B₂	881	857	0.972	108	451
		12	B₂	581	571	0.983	108	452
B₂Cl₄	Diboron tetrachloride	1	A₁	1156	1122	0.971	109	453
		2	A₁	408	401	0.983	109	454
		3	A₁	173	176	1.018	109	455
		5	B₂	742	728	0.981	109	456
		6	B₂	292	289	0.990	109	457
		7	E	944	917	0.971	109	458
		8	E	501	512	1.023	109	459
		9	E	97	104	1.077	109	460
CH₃CCH	propyne	1	A₁	3530	3334	0.944	110	461
		2	A₁	3091	2918	0.944	110	462
		3	A₁	2241	2124	0.948	110	463
		4	A₁	1445	1382	0.956	110	464
		5	A₁	948	931	0.982	110	465
		6	E	3168	3008	0.950	110	466
		7	E	1514	1452	0.959	110	467
		8	E	1072	1053	0.982	110	468
		9	E	624	633	1.015	110	469
		10	E	327	328	1.004	110	470
CH₃NH₂	methyl amine	1	A'	3549	3361	0.947	111	471
		2	A'	3126	2961	0.947	111	472
		3	A'	3041	2820	0.927	111	473
		4	A'	1700	1623	0.955	111	474
		5	A'	1535	1473	0.960	111	475
		6	A'	1492	1430	0.959	111	476
		7	A'	1210	1130	0.934	111	477
		8	A'	1087	1044	0.961	111	478
		9	A'	899	780	0.868	111	479
		10	A"	3630	3427	0.944	111	480
		11	A"	3164	2985	0.943	111	481
		12	A"	1553	1485	0.956	111	482
		13	A"	1382	1335	0.966	111	483
		14	A"	992			111	484
		15	A"	322	268	0.832	111	485
C₃H₃N	acrylonitrile	1	A'	3305	3125	0.945	112	486
		2	A'	3246	3078	0.948	112	487
		3	A'	3209	3042	0.948	112	488
		4	A'	2346	2239	0.955	112	489
		5	A'	1698	1615	0.951	112	490
		6	A'	1463	1416	0.968	112	491
		7	A'	1336	1282	0.960	112	492
		8	A'	1119	1096	0.980	112	493
		9	A'	882	869	0.985	112	494
		10	A'	574	570	0.994	112	495
		11	A'	237	242	1.022	112	496
		12	A"	1021	972	0.952	112	497
		13	A"	1000	954	0.954	112	498
		14	A"	714	683	0.957	112	499
		15	A"	356	362	1.018	112	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4504

4161

0.924

LiH

Lithium Hydride

1415

1360

0.961

Li₂

Lithium diatomic

Σ_g

345

346

1.002

NaH

sodium hydride

1174

1133

0.965

Na₂

Sodium diatomic

Σ_g

151

158

1.044

BeH

beryllium monohydride

2095

1987

0.948

Boron monohydride

2394

2269

0.948

Methylidyne

2887

2733

0.947

3184

C₂

Carbon diatomic

Σ_g

1862

1827

0.982

SiH

Silylidyne

2082

1971

0.947

Cyano radical

2181

2042

0.936

N₂

Nitrogen diatomic

Σ_g

2427

2330

0.960

Σ_g

1777

1733

0.975

phosphorus monohydride

2395

2276

0.950

2416

2319

0.960

Phosphorus mononitride

1368

1323

0.967

P₂

Phosphorus diatomic

Σ_g

798

775

0.971

Hydroxyl radical

3784

3570

0.943

LiO

lithium oxide

853

799

0.937

BeO

beryllium oxide

1434

1435

1.001

Carbon monoxide

2184

2143

0.981

1838

NaO

sodium monoxide

525

SiO

Silicon monoxide

1240

1230

0.992

Mercapto radical

2727

2599

0.953

carbon monosulfide

1279

1272

0.994

Sulfur monoxide

1173

1138

0.970

1127

1054

0.936

SiS

silicon monosulfide

751

744

0.992

Hydrogen fluoride

4222

3961

0.938

LiF

lithium fluoride

981

896

0.913

Fluoromethylidyne

1350

1286

0.953

F₂

Fluorine diatomic

Σ_g

1006

894

0.888

NaF

sodium fluoride

609

529

0.868

AlF

Aluminum monofluoride

842

793

0.941

Monosulfur monofluoride

839

829

0.988

HCl

Hydrogen chloride

3031

2886

0.952

LiCl

lithium chloride

636

634

0.996

ClF

Chlorine monofluoride

790

773

0.979

NaCl

Sodium Chloride

362

361

0.999

AlCl

Aluminum monochloride

486

478

0.982

SCl

sulfur monochloride

580

577

0.995

Cl₂

Chlorine diatomic

Σ_g

567

554

0.977

BeH₂

beryllium dihydride

Σ_u

2298

2159

0.940

Π_u

735

698

0.950

SiH₂

silicon dihydride

A₁

2116

1996

0.943

A₁

1048

999

0.954

B₂

2114

1993

0.942

HCN

Hydrogen cyanide

3515

3312

0.942

2169

2089

0.963

786

712

0.905

HNC

hydrogen isocyanide

3911

3653

0.934

2089

2029

0.971

540

477

0.883

HCP

Phosphaethyne

3408

3217

0.944

1324

1278

0.966

746

674

0.904

H₂O

Water

A₁

3889

3657

0.940

A₁

1716

1595

0.929

B₂

3999

3756

0.939

HO₂

Hydroperoxy radical

3710

3436

0.926

1473

1392

0.945

1145

1098

0.958

CO₂

Carbon dioxide

Σ_g

1382

1333

0.965

Σ_u

2441

2349

0.962

Π_u

701

667

0.951

N₂O

Nitrous oxide

2366

2224

0.940

1317

1285

0.976

628

589

0.938

H₂S

Hydrogen sulfide

A₁

2753

2615

0.950

A₁

1247

1183

0.949

B₂

2769

2626

0.948

HBS

hydrogen boron sulfide

2881

2736

0.950

1185

1172

0.989

OCS

Carbonyl sulfide

2141

2062

0.963

872

859

0.985

546

520

0.952

SO₂

Sulfur dioxide

A₁

1194

1151

0.964

A₁

529

518

0.979

B₂

1410

1362

0.966

SSO

Disulfur monoxide

1208

1166

0.966

708

679

0.959

386

380

0.983

HOF

Hypofluorous acid

3824

3578

0.936

1442

1362

0.945

972

893

0.919

CF₂

Difluoromethylene

A₁

1289

1225

0.951

A₁

681

667

0.980

B₂

1203

1114

0.926

FNO

Nitrosyl fluoride

1865

1844

0.989

849

766

0.902

598

520

0.870

F₂O

Difluorine monoxide

A₁

999

928

0.929

A₁

490

461

0.941

B₂

942

831

0.882

HOCl

hypochlorous acid

3851

3609

0.937

1311

1239

0.945

750

724

0.966

ClCN

chlorocyanogen

2319

2216

0.955

100

751

744

0.991

101

404

378

0.936

102

ClNO

Nitrosyl chloride

1848

1800

0.974

103

629

596

0.947

104

357

332

0.929

105

OClO

Chlorine dioxide

A₁

975

946

0.970

106

A₁

455

448

0.985

107

B₂

1146

1110

0.969

108

BH₃

boron trihydride

A₂"

1171

1148

0.980

109

2750

2602

0.946

110

1235

1197

0.969

111

AlH₃

aluminum trihydride

A₁'

1977

1900

0.961

112

A₂"

719

698

0.971

113

1989

1883

0.947

114

810

783

0.967

115

C₂H₂

Acetylene

Σ_g

3577

3374

0.943

116

Σ_g

2056

1974

0.960

117

Σ_u

3478

3289

0.946

118

Π_g

545

612

1.122

119

Π_u

788

730

0.926

120

SiH₃

Silyl radical

A₁

2259

2136

0.946

121

A₁

788

728

0.924

122

2291

2185

0.954

123

959

922

0.961

124

NH₃

Ammonia

A₁

3517

3337

0.949

125

A₁

1152

950

0.825

126

3645

3444

0.945

127

1719

1627

0.947

128

PH₃

Phosphine

A₁

2458

2323

0.945

129

A₁

1051

992

0.944

130

2466

2328

0.944

131

1171

1118

0.954

132

H₂CO

Formaldehyde

A₁

2973

2782

0.936

133

A₁

1829

1746

0.954

134

A₁

1566

1500

0.958

135

B₁

1213

1167

0.962

136

B₂

3034

2843

0.937

137

B₂

1294

1249

0.966

138

H₂O₂

Hydrogen peroxide

3848

3599

0.935

139

1476

1402

0.950

140

954

877

0.919

141

394

371

0.941

142

3848

3608

0.938

143

1374

1266

0.921

144

H₂CS

Thioformaldehyde

A₁

3133

2971

0.948

145

A₁

1516

1456

0.960

146

A₁

1089

1059

0.973

147

B₁

1032

990

0.959

148

B₂

3224

3025

0.938

149

B₂

1010

991

0.981

150

CF₂O

Carbonic difluoride

A₁

2025

1928

0.952

151

A₁

1013

965

0.953

152

A₁

597

584

0.978

153

B₁

819

774

0.946

154

B₂

1344

1249

0.930

155

B₂

636

626

0.985

156

BF₃

Borane, trifluoro-

A₁'

911

888

0.975

157

A₂"

718

691

0.963

158

1523

1449

0.952

159

499

480

0.962

160

NF₃

Nitrogen trifluoride

A₁

682

1032

1.514

161

A₁

1099

647

0.589

162

517

907

1.755

163

1024

492

0.481

164

AlF₃

Aluminum trifluoride

A₁'

716

690

0.963

165

A₂"

308

297

0.964

166

997

935

0.938

167

245

263

1.072

168

PF₃

Phosphorus trifluoride

A₁

912

892

0.978

169

A₁

488

487

0.999

170

895

860

0.960

171

343

344

1.003

172

ClNO₂

Nitryl chloride

A₁

1368

1267

0.927

173

A₁

822

793

0.964

174

A₁

418

364

0.870

175

B₁

692

652

0.941

176

B₂

1782

1684

0.945

177

B₂

425

408

0.960

178

ClF₃

Chlorine trifluoride

A₁

783

752

0.960

179

A₁

566

529

0.934

180

A₁

345

328

0.950

181

B₁

332

328

0.988

182

B₂

748

702

0.939

183

B₂

447

442

0.989

184

CCl₂O

Phosgene

A₁

1902

1827

0.961

185

A₁

588

567

0.965

186

A₁

306

285

0.932

187

B₁

600

580

0.967

188

B₂

885

849

0.959

189

B₂

452

440

0.974

190

PCl₃

Phosphorus trichloride

A₁

529

504

0.952

191

A₁

264

252

0.955

192

526

482

0.916

193

190

198

1.045

194

CH₄

Methane

A₁

3081

2917

0.947

195

1594

1534

0.962

196

T₂

3207

3019

0.942

197

T₂

1375

1306

0.950

198

CH₂NH

Methanimine

3498

3263

0.933

199

3198

3024

0.946

200

3099

2914

0.940

201

1717

1638

0.954

202

1508

1452

0.963

203

1397

1344

0.963

204

1085

1058

0.975

205

1182

1127

0.954

206

1100

1061

0.964

207

NH₂OH

hydroxylamine

3895

3650

0.937

208

3495

3294

0.943

209

1706

1605

0.941

210

1454

1353

0.931

211

1200

1115

0.930

212

980

895

0.914

213

3580

3359

0.938

214

1365

1295

0.948

215

400

386

0.965

216

CH₂CO

Ketene

A₁

3247

3070

0.946

217

A₁

2245

2152

0.959

218

A₁

1439

1388

0.964

219

A₁

1177

1118

0.950

220

B₁

615

588

0.956

221

B₁

564

528

0.937

222

B₂

3354

3166

0.944

223

B₂

1015

977

0.962

224

B₂

453

433

0.955

225

HCOOH

Formic acid

3817

3570

0.935

226

3121

2943

0.943

227

1869

1770

0.947

228

1441

1387

0.962

229

1351

1229

0.910

230

1164

1105

0.949

231

638

625

0.980

232

1088

1033

0.949

233

692

638

0.923

234

HNO₃

Nitric acid

3802

3550

0.934

235

1817

1708

0.940

236

1418

1331

0.939

237

1379

1325

0.961

238

972

879

0.904

239

696

647

0.930

240

608

579

0.953

241

813

762

0.937

242

513

456

0.889

243

CH₃F

Methyl fluoride

A₁

3077

2930

0.952

244

A₁

1540

1464

0.951

245

A₁

1124

1049

0.933

246

3162

3006

0.951

247

1532

1467

0.957

248

1233

1182

0.959

249

CH₂F₂

Methane, difluoro-

A₁

3095

2948

0.953

250

A₁

1580

1508

0.954

251

A₁

1168

1111

0.952

252

A₁

542

529

0.976

253

A₂

1314

1262

0.961

254

B₁

3160

3014

0.954

255

B₁

1223

1178

0.964

256

B₂

1525

1435

0.941

257

B₂

1186

1090

0.919

258

CHF₃

Methane, trifluoro-

A₁

3170

3036

0.958

259

A₁

1187

1117

0.941

260

A₁

721

700

0.970

261

1461

1372

0.939

262

1242

1152

0.927

263

519

507

0.976

264

SiH₃F

monofluorosilane

A₁

2303

2206

0.958

265

A₁

1029

990

0.962

266

A₁

896

872

0.973

267

2307

2196

0.952

268

992

956

0.963

269

744

728

0.979

270

CH₃Cl

Methyl chloride

A₁

3122

2966

0.950

271

A₁

1416

1355

0.957

272

A₁

761

732

0.961

273

3228

3042

0.942

274

1514

1455

0.961

275

1052

1015

0.965

276

SiH₃Cl

chlorosilane

A₁

2307

2201

0.954

277

A₁

979

949

0.969

278

A₁

557

551

0.990

279

2319

2195

0.947

280

984

954

0.969

281

678

664

0.980

282

CH₂Cl₂

Methylene chloride

A₁

3172

2999

0.946

283

A₁

1497

1467

0.980

284

A₁

737

717

0.973

285

A₁

289

282

0.974

286

A₂

1202

1153

0.959

287

B₁

3252

3040

0.935

288

B₁

922

898

0.974

289

B₂

1323

1268

0.958

290

B₂

803

758

0.944

291

SiH₂Cl₂

dichlorosilane

A₁

2331

2224

0.954

292

A₁

984

954

0.970

293

A₁

535

527

0.985

294

A₁

188

0.999

295

A₂

732

710

0.970

296

B₁

2346

2237

0.954

297

B₁

612

602

0.984

298

B₂

903

876

0.970

299

B₂

600

590

0.984

300

CHCl₃

Chloroform

A₁

3227

3034

0.940

301

A₁

690

680

0.986

302

A₁

376

366

0.974

303

1271

1220

0.960

304

819

774

0.945

305

267

260

0.975

306

CF₂Cl₂

difluorodichloromethane

A₁

1183

1101

0.931

307

A₁

687

667

0.972

308

A₁

469

458

0.977

309

A₁

265

262

0.988

310

A₂

329

322

0.979

311

B₁

944

902

0.955

312

B₁

448

437

0.976

313

B₂

1270

1159

0.912

314

B₂

443

446

1.008

315

SiHCl₃

Trichlorosilane

A₁

2364

2261

0.956

316

A₁

502

499

0.994

317

A₁

254

0.999

318

827

811

0.981

319

613

600

0.979

320

175

176

1.006

321

C₂H₄

Ethylene

A_g

3205

3026

0.944

322

A_g

1703

1623

0.953

323

A_g

1395

1342

0.962

324

A_u

1073

1023

0.954

325

B_1u

3186

2989

0.938

326

B_1u

1493

1444

0.967

327

B_2g

969

940

0.970

328

B_2u

3292

3105

0.943

329

B_2u

832

826

0.993

330

B_3g

3267

3086

0.945

331

B_3g

1255

1217

0.970

332

B_3u

991

949

0.957

333

C₄H₂

Diacetylene

Π_g

627

1.001

334

Π_g

437

482

1.104

335

Π_u

608

630

1.036

336

Π_u

218

231

1.062

337

N₂H₄

Hydrazine

3616

3398

0.940

338

3520

3329

0.946

339

1723

1642

0.953

340

1380

1275

0.924

341

1158

1076

0.930

342

896

780

0.871

343

413

377

0.911

344

3621

3350

0.925

345

3509

3314

0.945

346

1711

1628

0.952

347

1339

1275

0.952

348

1076

966

0.898

349

CH₃CN

Acetonitrile

A₁

3109

2954

0.950

100

350

A₁

2364

2267

0.959

100

351

A₁

1441

1385

0.961

100

352

A₁

933

920

0.986

100

353

3195

3009

0.942

100

354

1507

1448

0.961

100

355

1078

1041

0.966

100

356

384

362

0.942

100

357

CH₃OH

Methyl alcohol

3914

3681

0.941

101

358

3171

3000

0.946

101

359

3048

2844

0.933

101

360

1549

1477

0.953

101

361

1519

1455

0.958

101

362

1420

1345

0.947

101

363

1117

1060

0.949

101

364

1087

1033

0.951

101

365

3103

2960

0.954

101

366

1533

1477

0.963

101

367

1201

1165

0.970

101

368

329

200

0.608

101

369

CHONH₂

formamide

3814

3564

0.934

102

370

3671

3439

0.937

102

371

3020

2854

0.945

102

372

1851

1754

0.948

102

373

1639

1577

0.962

102

374

1455

1390

0.956

102

375

1293

1258

0.973

102

376

1069

1046

0.978

102

377

567

581

1.025

102

378

1082

1021

0.944

102

379

646

603

0.933

102

380

134i

289

-2.149

102

381

CH₃SH

Methanethiol

3204

3000

0.936

103

382

3108

2931

0.943

103

383

2747

2597

0.945

103

384

1521

1475

0.970

103

385

1395

1335

0.957

103

386

1120

1074

0.959

103

387

813

803

0.987

103

388

737

708

0.960

103

389

3205

3000

0.936

103

390

1509

1430

0.948

103

391

995

976

0.981

103

392

CH₂CHF

Ethene, fluoro-

3324

3115

0.937

104

393

3253

3080

0.947

104

394

3220

3052

0.948

104

395

1747

1654

0.947

104

396

1444

1380

0.956

104

397

1360

1306

0.960

104

398

1206

1156

0.958

104

399

963

929

0.965

104

400

484

483

0.998

104

401

993

940

0.947

104

402

895

863

0.964

104

403

747

711

0.952

104

404

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3248

3070

0.945

105

405

A₁

1827

1728

0.946

105

406

A₁

1433

1360

0.949

105

407

A₁

966

926

0.958

105

408

A₁

563

550

0.977

105

409

A₂

744

714

0.959

105

410

B₁

841

803

0.955

105

411

B₁

660

611

0.926

105

412

B₂

3356

3154

0.940

105

413

B₂

1396

1302

0.932

105

414

B₂

989

955

0.966

105

415

B₂

441

438

0.993

105

416

C₂H₃Cl

Ethene, chloro-

3308

3121

0.943

106

417

3271

3086

0.943

106

418

3209

3030

0.944

106

419

1689

1608

0.952

106

420

1428

1368

0.958

106

421

1322

1279

0.967

106

422

1057

1030

0.975

106

423

740

720

0.973

106

424

399

395

0.990

106

425

994

941

0.947

106

426

941

896

0.952

106

427

640

620

0.969

106

428

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3223

3035

0.942

107

429

A₁

1697

1627

0.959

107

430

A₁

1428

1400

0.980

107

431

A₁

619

603

0.975

107

432

A₁

302

299

0.992

107

433

A₂

715

686

0.960

107

434

B₁

924

875

0.947

107

435

B₁

472

460

0.975

107

436

B₂

3325

3130

0.941

107

437

B₂

1131

1095

0.968

107

438

B₂

827

800

0.967

107

439

B₂

377

372

0.988

107

440

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

A₁

3284

3077

0.937

108

441

A₁

1691

1587

0.939

108

442

A₁

1229

1179

0.960

108

443

A₁

738

711

0.963

108

444

A₁

170

173

1.017

108

445

A₂

924

876

0.948

108

446

A₂

419

406

0.970

108

447

B₁

733

697

0.950

108

448

B₂

3262

3072

0.942

108

449

B₂

1341

1303

0.972

108

450

B₂

881

857

0.972

108

451

B₂

581

571

0.983

108

452

B₂Cl₄

Diboron tetrachloride

A₁

1156

1122

0.971

109

453

A₁

408

401

0.983

109

454

A₁

173

176

1.018

109

455

B₂

742

728

0.981

109

456

B₂

292

289

0.990

109

457

944

917

0.971

109

458

501

512

1.023

109

459

104

1.077

109

460

CH₃CCH

propyne

A₁

3530

3334

0.944

110

461

A₁

3091

2918

0.944

110

462

A₁

2241

2124

0.948

110

463

A₁

1445

1382

0.956

110

464

A₁

948

931

0.982

110

465

3168

3008

0.950

110

466

1514

1452

0.959

110

467

1072

1053

0.982

110

468

624

633

1.015

110

469

327

328

1.004

110

470

CH₃NH₂

methyl amine

3549

3361

0.947

111

471

3126

2961

0.947

111

472

3041

2820

0.927

111

473

1700

1623

0.955

111

474

1535

1473

0.960

111

475

1492

1430

0.959

111

476

1210

1130

0.934

111

477

1087

1044

0.961

111

478

899

780

0.868

111

479

3630

3427

0.944

111

480

3164

2985

0.943

111

481

1553

1485

0.956

111

482

1382

1335

0.966

111

483

992

111

484

322

268

0.832

111

485

C₃H₃N

acrylonitrile

3305

3125

0.945

112

486

3246

3078

0.948

112

487

3209

3042

0.948

112

488

2346

2239

0.955

112

489

1698

1615

0.951

112

490

1463

1416

0.968

112

491

1336

1282

0.960

112

492

1119

1096

0.980

112

493

882

869

0.985

112

494

574

570

0.994

112

495

237

242

1.022

112

496

1021

972

0.952

112

497

1000

954

0.954

112

498

714

683

0.957

112

499

356

362

1.018

112

500

C₃H₂N₂

Malononitrile

A₁

3115

2935

0.942

113

501

A₁

2371

2275

0.960

113

502

A₁

1481

1395

0.942

113

503

A₁

908

890

0.980

113

504

A₁

584

582

0.996

113

505

A₁

148

167

1.128

113

506

A₂

1265

1220

0.964

113

507

A₂

373

367

0.984

113

508

B₁

3164

2968

0.938

113

509

B₁

957

933

0.975

113

510

B₁

344

337

0.978

113

511

B₂

2370

2275

0.960

113

512

B₂

1369

1318

0.963

113

513

B₂

1000

982

0.982

113

514

B₂

372

366

0.985

113

515

CH₂N₄

1H-Tetrazole

3738

3447

0.922

114

516

3337

3102

0.929

114

517

1546

1441

0.932

114

518

1495

1384

0.926

114

519

1350

1259

0.933

114

520

1297

1159

0.894

114

521

1171

1084

0.926

114

522

1094

1015

0.928

114

523

1078

1002

0.929

114

524

1025

969

0.946

114

525

986

925

0.939

114

526

901

906

1.006

114

527

748

663

0.887

114

528

697

658

0.944

114

529

572

578

1.010

114

530

CH₃PH₂

Methyl phosphine

3197

3000

0.938

115

531

3098

2938

0.948

115

532

2446

2297

0.939

115

533

1508

1450

0.962

115

534

1364

1238

0.908

115

535

1150

1086

0.944

115

536

1019

977

0.959

115

537

753

740

0.983

115

538

700

677

0.968

115

539

3183

2992

0.940

115

540

2451

2312

0.943

115

541

1512

1450

0.959

115

542

1056

1017

0.963

115

543

236

207

0.877

115

544

CH₃CHO

Acetaldehyde

3203

3014

0.941

116

545

3083

2923

0.948

116

546

2963

2716

0.917

116

547

1841

1743

0.947

116

548

1494

1433

0.959

116

549

1454

1395

0.959

116

550

1409

1352

0.959

116

551

1146

1114

0.972

116

552

905

867

0.958

116

553

504

509

1.009

116

554

3156

2964

0.939

116

555

1504

1431

0.952

116

556

1155

1102

0.955

116

557

789

764

0.969

116

558

162

150

0.926

116

559

C₂H₄O

Ethylene oxide

A₁

3156

3006

0.953

117

560

A₁

1571

1467

0.934

117

561

A₁

1328

1267

0.954

117

562

A₁

1186

1146

0.966

117

563

A₁

926

857

0.925

117

564

A₂

3233

3063

0.947

117

565

A₂

1193

1050

0.880

117

566

A₂

1070

1020

0.953

117

567

B₁

3248

3065

0.944

117

568

B₁

1194

1146

0.960

117

569

B₁

828

797

0.963

117

570

B₂

3146

3006

0.955

117

571

B₂

1529

1459

0.954

117

572

B₂

1182

1159

0.980

117

573

B₂

888

824

0.928

117

574

CH₃ONO

Methyl nitrite

3223

3037

0.942

118

575

3103

2950

0.951

118

576

1707

1613

0.945

118

577

1524

1454

0.954

118

578

1477

1408

0.953

118

579

1219

1239

1.016

118

580

1066

991

0.930

118

581

901

838

0.930

118

582

735

627

0.854

118

583

378

346

0.915

118

584

3186

2991

0.939

118

585

1510

1438

0.952

118

586

1187

1143

0.963

118

587

362

118

588

227

186

0.818

118

589

C₂H₄S

Thiirane

A₁

3186

3014

0.946

119

590

A₁

1522

1457

0.957

119

591

A₁

659

627

0.952

119

592

B₁

844

824

0.977

119

593

B₂

3182

3013

0.947

119

594

B₂

1102

1051

0.954

119

595

CH₃COF

Acetyl fluoride

3227

3043

0.943

120

596

3109

2955

0.951

120

597

1948

1870

0.960

120

598

1498

1440

0.961

120

599

1435

1378

0.961

120

600

1266

1188

0.938

120

601

1034

1000

0.967

120

602

880

826

0.939

120

603

613

598

0.976

120

604

412

420

1.019

120

605

3186

3004

0.943

120

606

1504

1437

0.955

120

607

1090

1054

0.967

120

608

584

567

0.970

120

609

141

123

0.874

120

610

CH₃COCl

Acetyl Chloride

3214

3027

0.942

121

611

3106

2948

0.949

121

612

1910

1818

0.952

121

613

1493

1415

0.948

121

614

1421

1368

0.963

121

615

1141

1108

0.971

121

616

983

956

0.972

121

617

622

604

0.971

121

618

456

445

0.977

121

619

346

348

1.005

121

620

3192

2990

0.937

121

621

1497

1431

0.956

121

622

1064

1032

0.970

121

623

528

518

0.981

121

624

152

166

1.089

121

625

C₂H₆

Ethane

A_1g

3087

2954

0.957

122

626

A_1g

1457

1388

0.953

122

627

A_1g

1026

995

0.970

122

628

A_1u

314

289

0.922

122

629

A_2u

3086

2896

0.938

122

630

A_2u

1435

1379

0.961

122

631

E_g

3151

2969

0.942

122

632

E_g

1536

1468

0.956

122

633

E_g

1243

1190

0.958

122

634

E_u

3172

2985

0.941

122

635

E_u

1539

1469

0.954

122

636

E_u

832

822

0.988

122

637

C₃H₅

Allyl radical

A₁

3301

3114

0.943

123

638

A₁

3206

3048

0.951

123

639

A₁

1540

1488

0.966

123

640

A₁

1287

1245

0.967

123

641

A₁

1049

1066

1.016

123

642

A₁

425

427

1.006

123

643

A₂

566

549

0.970

123

644

B₁

1026

968

0.944

123

645

B₁

804

802

0.998

123

646

B₁

541

518

0.957

123

647

B₂

3298

3105

0.942

123

648

B₂

3195

3016

0.944

123

649

B₂

1521

1463

0.962

123

650

B₂

1433

1389

0.969

123

651

B₂

1196

1182

0.988

123

652

CH₃COOH

Acetic acid

3835

3583

0.934

124

653

3224

3051

0.946

124

654

3107

2944

0.947

124

655

1883

1788

0.950

124

656

1502

1430

0.952

124

657

1449

1382

0.954

124

658

1381

1264

0.915

124

659

1246

1182

0.948

124

660

1022

989

0.968

124

661

883

847

0.959

124

662

591

657

1.111

124

663

420

124

664

3184

2996

0.941

124

665

1506

1430

0.950

124

666

1088

1048

0.964

124

667

683

642

0.941

124

668

556

534

0.961

124

669

1.005

124

670

CH₃OCHO

methyl formate

3218

3045

0.946

125

671

3112

2969

0.954

125

672

3106

2943

0.948

125

673

1848

1754

0.949

125

674

1530

1454

0.951

125

675

1501

1445

0.963

125

676

1432

1371

0.958

125

677

1270

1207

0.950

125

678

1220

1166

0.955

125

679

979

925

0.945

125

680

790

767

0.971

125

681

315

318

1.009

125

682

3190

3012

0.944

125

683

1517

1443

0.951

125

684

1205

1168

0.969

125

685

1077

1032

0.959

125

686

346

332

0.958

125

687

156

130

0.835

125

688

C₃H₃NO

Oxazole

3349

3170

0.947

126

689

3323

3144

0.946

126

690

3315

3141

0.947

126

691

1620

1537

0.949

126

692

1582

1504

0.951

126

693

1384

1324

0.956

126

694

1299

1252

0.964

126

695

1209

1139

0.942

126

696

1134

1086

0.958

126

697

1130

1078

0.954

126

698

1093

1046

0.957

126

699

936

899

0.960

126

700

921

854

0.927

126

701

896

907

1.013

126

702

878

830

0.946

126

703

790

750

0.950

126

704

667

647

0.970

126

705

627

607

0.968

126

706

CH₃CHF₂

Ethane, 1,1-difluoro-

3197

3015

0.943

127

707

3113

2975

0.956

127

708

3103

2964

0.955

127

709

1514

1457

0.962

127

710

1475

1413

0.958

127

711

1420

1357

0.955

127

712

1204

1171

0.973

127

713

1174

1140

0.971

127

714

894

868

0.971

127

715

579

569

0.982

127

716

472

468

0.992

127

717

3195

127

718

1519

127

719

1447

1362

0.941

127

720

1213

1135

0.935

127

721

994

942

0.947

127

722

379

127

723

244

127

724

CH₃CH₂Cl

Ethyl chloride

3171

2967

0.936

128

725

3138

2946

0.939

128

726

3090

2881

0.932

128

727

1532

1463

0.955

128

728

1522

1448

0.951

128

729

1443

1385

0.960

128

730

1347

1289

0.957

128

731

1108

1081

0.975

128

732

1008

974

0.967

128

733

703

677

0.963

128

734

336

0.999

128

735

3206

3014

0.940

128

736

3181

2986

0.939

128

737

1517

1448

0.954

128

738

1296

1251

0.965

128

739

1099

974

0.886

128

740

796

786

0.987

128

741

267

251

0.942

128

742

C₃H₆

Cyclopropane

A₁'

3198

3038

0.950

129

743

A₁'

1550

1479

0.954

129

744

A₁'

1237

1188

0.961

129

745

A₁"

1181

1126

0.954

129

746

A₂'

1113

1070

0.961

129

747

A₂"

3290

3103

0.943

129

748

A₂"

864

854

0.989

129

749

3187

3025

0.949

129

750

1496

1438

0.961

129

751

1088

1029

0.946

129

752

918

866

0.943

129

753

3271

3082

0.942

129

754

1233

1188

0.963

129

755

748

739

0.988

129

756

CH₂CHCH₃

Propene

3277

3090

0.943

130

757

3198

3013

0.942

130

758

3185

2991

0.939

130

759

3163

2954

0.934

130

760

3075

2871

0.934

130

761

1734

1650

0.952

130

762

1527

1470

0.963

130

763

1477

1420

0.961

130

764

1436

1378

0.960

130

765

1343

1297

0.966

130

766

1209

1171

0.969

130

767

956

963

1.008

130

768

942

920

0.977

130

769

424

428

1.010

130

770

3138

2954

0.941

130

771

1514

1443

0.953

130

772

1086

1045

0.962

130

773

1042

991

0.951

130

774

954

912

0.956

130

775

594

578

0.972

130

776

203

174

0.858

130

777

CH₃CH₂OH

Ethanol

3909

3653

0.934

131

778

3175

2984

0.940

131

779

3092

2939

0.951

131

780

3036

2900

0.955

131

781

1568

1490

0.950

131

782

1533

1464

0.955

131

783

1496

1412

0.943

131

784

1429

1371

0.959

131

785

1308

1256

0.961

131

786

1148

1091

0.950

131

787

1064

1028

0.966

131

788

925

888

0.960

131

789

417

0.998

131

790

3180

2991

0.941

131

791

3069

2910

0.948

131

792

1515

1446

0.955

131

793

1322

1275

0.964

131

794

1208

1161

0.961

131

795

828

812

0.981

131

796

297

251

0.845

131

797

248

200

0.805

131

798

CH₃OCH₃

Dimethyl ether

A₁

3173

2996

0.944

132

799

A₁

3035

2817

0.928

132

800

A₁

1555

1464

0.941

132

801

A₁

1527

1452

0.951

132

802

A₁

1303

1244

0.955

132

803

A₁

983

928

0.944

132

804

A₁

430

418

0.973

132

805

A₂

3084

2952

0.957

132

806

A₂

1517

1464

0.965

132

807

A₂

1190

1150

0.966

132

808

A₂

217

203

0.936

132

809

B₁

3081

2925

0.949

132

810

B₁

1527

1464

0.959

132

811

B₁

1227

1179

0.961

132

812

B₁

267

242

0.906

132

813

B₂

3171

2996

0.945

132

814

B₂

3024

2817

0.931

132

815

B₂

1535

1464

0.954

132

816

B₂

1493

1452

0.973

132

817

B₂

1241

1227

0.988

132

818

B₂

1152

1102

0.957

132

819

CH₃CH₂SH

ethanethiol

3183

2980

0.936

133

820

3169

2966

0.936

133

821

3116

2872

0.922

133

822

3163

2967

0.938

133

823

3156

2930

0.929

133

824

3089

2872

0.930

133

825

2744

2580

0.940

133

826

3114

2902

0.932

133

827

3083

2875

0.933

133

828

1535

1453

0.947

133

829

1523

1453

0.954

133

830

2739

2591

0.946

133

831

1530

1462

0.955

133

832

1443

1385

0.959

133

833

1331

1309

0.984

133

834

1524

1452

0.953

133

835

1133

1097

0.968

133

836

1511

1437

0.951

133

837

1442

1377

0.955

133

838

1016

978

0.963

133

839

882

870

0.987

133

840

1338

1269

0.949

133

841

1303

1246

0.956

133

842

701

660

0.941

133

843

307

332

1.082

133

844

1144

1093

0.955

133

845

1088

1051

0.966

133

846

3183

2966

0.932

133

847

3161

2930

0.927

133

848

1009

970

0.961

133

849

888

867

0.976

133

850

1526

1453

0.952

133

851

1291

1269

0.983

133

852

748

735

0.983

133

853

687

658

0.958

133

854

1066

1049

0.984

133

855

799

745

0.932

133

856

333

319

0.957

133

857

264

133

858

216

133

859

CH₃SCH₃

Dimethyl sulfide

A₁

3192

2997

0.939

134

860

A₁

3087

2925

0.948

134

861

A₁

1520

1447

0.952

134

862

A₁

1405

1337

0.952

134

863

A₁

1074

1030

0.959

134

864

A₁

723

695

0.961

134

865

A₁

269

280

1.041

134

866

A₂

3178

2970

0.935

134

867

A₂

1497

1427

0.953

134

868

A₂

975

946

0.970

134

869

A₂

187

175

0.938

134

870

B₁

3173

2970

0.936

134

871

B₁

1507

1439

0.955

134

872

B₁

1011

973

0.962

134

873

B₁

194

183

0.945

134

874

B₂

3192

2999

0.939

134

875

B₂

3090

2919

0.945

134

876

B₂

1513

1442

0.953

134

877

B₂

1380

1315

0.953

134

878

B₂

933

903

0.968

134

879

B₂

778

742

0.954

134

880

CHCCH₂CH₃

1-Butyne

3528

3332

0.944

135

881

3173

2988

0.942

135

882

3092

135

883

3090

135

884

2236

2116

0.947

135

885

1537

1470

0.957

135

886

1513

1446

0.956

135

887

1442

1385

0.960

135

888

1378

1322

0.959

135

889

1110

1070

0.964

135

890

1047

1008

0.963

135

891

860

840

0.977

135

892

634

1.000

135

893

514

509

0.990

135

894

198

197

0.991

135

895

3180

2988

0.940

135

896

3128

2939

0.940

135

897

1527

1462

0.958

135

898

1311

1261

0.962

135

899

1127

1090

0.967

135

900

796

782

0.982

135

901

620

630

1.015

135

902

351

344

0.979

135

903

224

213

0.949

135

904

CH₂CCHCH₃

1,2-Butadiene

3194

3061

0.958

136

905

3182

3010

0.946

136

906

3177

2965

0.933

136

907

3080

2905

0.943

136

908

2087

1970

0.944

136

909

1534

1453

0.947

136

910

1501

1437

0.957

136

911

1440

1389

0.965

136

912

1386

1330

0.959

136

913

1164

1132

0.972

136

914

1110

1074

0.967

136

915

894

876

0.980

136

916

887

859

0.969

136

917

573

555

0.969

136

918

211

210

0.998

136

919

3263

3061

0.938

136

920

3144

2965

0.943

136

921

1517

1453

0.958

136

922

1078

1110

1.030

136

923

1041

1011

0.971

136

924

907

842

0.928

136

925

543

523

0.962

136

926

346

322

0.929

136

927

C₄H₆

Cyclobutene

A₁

3265

3060

0.937

137

928

A₁

3100

2935

0.947

137

929

A₁

1647

1570

0.953

137

930

A₁

1524

1450

0.951

137

931

A₁

1253

1276

1.018

137

932

A₁

1153

1186

1.028

137

933

A₁

1023

1113

1.088

137

934

A₁

922

886

0.961

137

935

A₂

3139

2955

0.941

137

936

A₂

1200

1276

1.063

137

937

A₂

1052

1081

1.028

137

938

A₂

949

850

0.896

137

939

A₂

310

325

1.049

137

940

B₁

3153

2955

0.937

137

941

B₁

1122

1074

0.957

137

942

B₁

885

846

0.955

137

943

B₁

665

635

0.954

137

944

B₂

3233

3047

0.942

137

945

B₂

3094

2916

0.943

137

946

B₂

1502

1427

0.950

137

947

B₂

1346

1294

0.961

137

948

B₂

1260

1214

0.963

137

949

B₂

922

888

0.963

137

950

B₂

870

740

0.850

137

951

C₄H₆

Methylenecyclopropane

A₁

3181

3010

0.946

138

952

A₁

3170

3002

0.947

138

953

A₁

1872

1743

0.931

138

954

A₁

1513

1437

0.950

138

955

A₁

1470

1410

0.959

138

956

A₁

1088

1036

0.952

138

957

A₁

1068

1002

0.938

138

958

A₁

763

723

0.948

138

959

A₂

3247

3051

0.940

138

960

A₂

1194

1144

0.958

138

961

A₂

974

937

0.962

138

962

A₂

631

616

0.976

138

963

B₁

3259

3071

0.942

138

964

B₁

1119

1072

0.958

138

965

B₁

939

889

0.947

138

966

B₁

767

748

0.976

138

967

B₁

304

360

1.185

138

968

B₂

3266

3086

0.945

138

969

B₂

3166

2999

0.947

138

970

B₂

1476

1353

0.917

138

971

B₂

1169

1174

1.004

138

972

B₂

1103

1125

1.020

138

973

B₂

927

792

0.854

138

974

B₂

359

290

0.807

138

975

C₄H₆

Bicyclo[1.1.0]butane

A₁

3315

3131

0.945

139

976

A₁

3225

3044

0.944

139

977

A₁

3122

2935

0.940

139

978

A₁

1558

1501

0.964

139

979

A₁

1323

1266

0.957

139

980

A₁

1129

1081

0.958

139

981

A₁

903

839

0.929

139

982

A₁

708

657

0.928

139

983

A₁

433

423

0.975

139

984

A₂

1203

1172

0.974

139

985

A₂

1108

1063

0.959

139

986

A₂

947

909

0.960

139

987

A₂

879

838

0.954

139

988

B₁

3301

3120

0.945

139

989

B₁

1199

1110

0.926

139

990

B₁

1159

1092

0.942

139

991

B₁

1029

980

0.953

139

992

B₁

779

737

0.946

139

993

B₂

3225

3044

0.944

139

994

B₂

3126

2969

0.950

139

995

B₂

1517

1485

0.978

139

996

B₂

1345

1261

0.938

139

997

B₂

1120

1081

0.965

139

998

B₂

961

935

0.974

139

999

CH₃CH₂NH₂

Ethylamine

3535

3345

0.946

140

1000

3153

2985

0.947

140

1001

3092

2840

0.919

140

1002

3072

2860

0.931

140

1003

1698

1622

0.955

140

1004

1540

1487

0.966

140

1005

1522

1465

0.963

140

1006

1440

1378

0.957

140

1007

1406

1397

0.993

140

1008

1183

1016

0.858

140

1009

1099

1086

0.988

140

1010

934

892

0.955

140

1011

895

773

0.863

140

1012

405

403

0.996

140

1013

3616

3412

0.943

140

1014

3156

2924

0.927

140

1015

3127

2906

0.929

140

1016

1527

1455

0.953

140

1017

1418

1238

0.873

140

1018

1295

1293

0.999

140

1019

1022

1117

1.093

140

1020

785

816

1.040

140

1021

301

259

0.860

140

1022

257

218

0.848

140

1023

C₃H₆O

2-Propen-1-ol

3909

3675

0.940

141

1024

3278

3102

0.946

141

1025

3213

3022

0.941

141

1026

3189

2995

0.939

141

1027

3071

2934

0.956

141

1028

3029

2866

0.946

141

1029

1737

1654

0.952

141

1030

1550

1453

0.937

141

1031

1505

1414

0.939

141

1032

1452

1384

0.953

141

1033

1329

1320

0.993

141

1034

1300

1293

0.994

141

1035

1268

1191

0.939

141

1036

1181

1132

0.958

141

1037

1113

1110

0.998

141

1038

1044

1038

0.994

141

1039

987

995

1.008

141

1040

967

919

0.951

141

1041

931

885

0.950

141

1042

661

606

0.917

141

1043

332

377

1.137

141

1044

262

277

1.057

141

1045

113

188

1.666

141

1046

CH₃CH₂CHO

Propanal

3179

2981

0.938

142

1047

3099

2904

0.937

142

1048

3073

2895

0.942

142

1049

2960

2809

0.949

142

1050

1836

1743

0.950

142

1051

1530

1460

0.954

142

1052

1491

1416

0.949

142

1053

1454

1390

0.956

142

1054

1437

1376

0.958

142

1055

1396

1335

0.957

142

1056

1133

1093

0.965

142

1057

1017

993

0.976

142

1058

877

848

0.967

142

1059

675

668

0.990

142

1060

261

271

1.040

142

1061

3184

2992

0.940

142

1062

3107

2942

0.947

142

1063

1525

1451

0.951

142

1064

1303

1250

0.960

142

1065

1168

1118

0.957

142

1066

914

892

0.976

142

1067

686

660

0.962

142

1068

238

220

0.924

142

1069

141

135

0.959

142

1070

C₃H₆S

Thietane

3192

2994

0.938

143

1071

3161

2972

0.940

143

1072

3124

2946

0.943

143

1073

3107

2903

0.934

143

1074

1539

1470

0.955

143

1075

1512

1452

0.961

143

1076

1285

1224

0.953

143

1077

1229

1183

0.963

143

1078

1007

975

0.968

143

1079

967

933

0.965

143

1080

877

845

0.964

143

1081

721

700

0.970

143

1082

545

529

0.971

143

1083

163

143

1084

3187

2994

0.939

143

1085

3123

2950

0.945

143

1086

1513

1454

0.961

143

1087

1336

1281

0.959

143

1088

1278

1229

0.962

143

1089

1215

1165

0.959

143

1090

1052

1011

0.961

143

1091

1008

986

0.979

143

1092

835

823

0.985

143

1093

708

677

0.957

143

1094

C₃H₈

Propane

A₁

3159

2977

0.942

144

1095

A₁

3081

2962

0.961

144

1096

A₁

3078

2887

0.938

144

1097

A₁

1546

1476

0.955

144

1098

A₁

1525

1462

0.959

144

1099

A₁

1452

1392

0.959

144

1100

A₁

1200

1158

0.965

144

1101

A₁

897

869

0.969

144

1102

A₁

368

369

1.003

144

1103

A₂

3149

2967

0.942

144

1104

A₂

1523

1451

0.953

144

1105

A₂

1338

1278

0.955

144

1106

A₂

920

940

1.022

144

1107

A₂

225

216

0.958

144

1108

B₁

3159

2973

0.941

144

1109

B₁

3114

2968

0.953

144

1110

B₁

1541

1472

0.955

144

1111

B₁

1237

1192

0.964

144

1112

B₁

758

748

0.987

144

1113

B₁

281

268

0.955

144

1114

B₂

3156

2968

0.940

144

1115

B₂

3076

2887

0.939

144

1116

B₂

1531

1464

0.956

144

1117

B₂

1439

1378

0.958

144

1118

B₂

1393

1338

0.961

144

1119

B₂

1088

1054

0.969

144

1120

B₂

943

922

0.977

144

1121

C₃H₇N

Cyclopropylamine

3546

3348

0.944

145

1122

3291

3100

0.942

145

1123

3196

3032

0.949

145

1124

3141

2975

0.947

145

1125

1693

1617

0.955

145

1126

1537

1456

0.947

145

1127

1442

1374

0.953

145

1128

1263

1214

0.961

145

1129

1201

1168

0.972

145

1130

1085

1150

1.060

145

1131

1040

1020

0.980

145

1132

894

989

1.107

145

1133

839

805

0.959

145

1134

783

762

0.973

145

1135

407

408

1.001

145

1136

3628

3412

0.940

145

1137

3279

3100

0.945

145

1138

3188

3023

0.948

145

1139

1478

1424

0.964

145

1140

1301

1104

0.848

145

1141

1219

1045

0.857

145

1142

1160

1026

0.885

145

1143

1100

940

0.855

145

1144

934

884

0.947

145

1145

857

830

0.969

145

1146

404

396

0.980

145

1147

278

254

0.912

145

1148

CH₃CHClCH₃

Propane, 2-chloro-

3187

3005

0.943

146

1149

3168

2955

0.933

146

1150

3140

2927

0.932

146

1151

3087

2878

0.932

146

1152

1536

1472

0.958

146

1153

1524

1454

0.954

146

1154

1450

1390

0.958

146

1155

1318

1270

0.964

146

1156

1209

1163

0.962

146

1157

1102

1065

0.967

146

1158

922

888

0.963

146

1159

657

633

0.964

146

1160

425

418

0.983

146

1161

340

336

0.987

146

1162

279

253

0.906

146

1163

3183

2997

0.942

146

1164

3162

2985

0.944

146

1165

3083

2947

0.956

146

1166

1516

1472

0.971

146

1167

1512

1454

0.962

146

1168

1437

1377

0.958

146

1169

1385

1334

0.963

146

1170

1173

1123

0.957

146

1171

971

972

1.001

146

1172

952

936

0.983

146

1173

328

317

0.967

146

1174

249

276

1.110

146

1175

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3188

2989

0.938

147

1176

A₁

3170

2941

0.928

147

1177

A₁

3072

2911

0.948

147

1178

A₁

1751

1661

0.949

147

1179

A₁

1533

1470

0.959

147

1180

A₁

1475

1416

0.960

147

1181

A₁

1440

1366

0.949

147

1182

A₁

1101

1064

0.966

147

1183

A₁

830

801

0.966

147

1184

A₁

374

383

1.023

147

1185

A₂

3129

2970

0.949

147

1186

A₂

1504

1459

0.970

147

1187

A₂

1037

1076

1.038

147

1188

A₂

718

147

1189

A₂

172

193

1.124

147

1190

B₁

3131

2945

0.940

147

1191

B₁

1522

1444

0.949

147

1192

B₁

1120

1079

0.963

147

1193

B₁

939

890

0.948

147

1194

B₁

436

429

0.985

147

1195

B₁

211

196

0.929

147

1196

B₂

3272

3086

0.943

147

1197

B₂

3168

2980

0.941

147

1198

B₂

3068

2893

0.943

147

1199

B₂

1518

1458

0.960

147

1200

B₂

1444

1381

0.956

147

1201

B₂

1325

1282

0.968

147

1202

B₂

1004

1043

1.039

147

1203

B₂

979

974

0.994

147

1204

B₂

433

430

0.993

147

1205

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3205

3033

0.946

148

1206

A₁

3187

2965

0.930

148

1207

A₁

3081

2878

0.934

148

1208

A₁

1765

1669

0.946

148

1209

A₁

1530

1448

0.946

148

1210

A₁

1452

1397

0.962

148

1211

A₁

1309

1261

0.963

148

1212

A₁

1039

986

0.949

148

1213

A₁

882

880

0.998

148

1214

A₁

296

290

0.978

148

1215

A₂

3135

2988

0.953

148

1216

A₂

1515

1464

0.967

148

1217

A₂

1073

1037

0.966

148

1218

A₂

1020

880

0.863

148

1219

A₂

394

396

1.005

148

1220

B₁

3135

2965

0.946

148

1221

B₁

1520

1448

0.952

148

1222

B₁

1084

986

0.909

148

1223

B₁

711

673

0.946

148

1224

B₂

3183

3033

0.953

148

1225

B₂

3169

2965

0.936

148

1226

B₂

3077

2900

0.942

148

1227

B₂

1522

1448

0.952

148

1228

B₂

1465

1420

0.969

148

1229

B₂

1414

1397

0.988

148

1230

B₂

1173

1135

0.968

148

1231

B₂

999

986

0.987

148

1232

B₂

566

583

1.030

148

1233

CH₃CH₂CH₂CN

Butanenitrile

3168

2977

0.940

149

1234

3104

2895

0.933

149

1235

3096

2888

0.933

149

1236

3082

2883

0.935

149

1237

2356

2263

0.960

149

1238

1540

1472

0.956

149

1239

1525

1457

0.955

149

1240

1505

1438

0.956

149

1241

1448

1393

0.962

149

1242

1419

1346

0.948

149

1243

1326

1334

1.006

149

1244

1137

1100

0.967

149

1245

1077

1053

0.977

149

1246

971

920

0.947

149

1247

894

842

0.942

149

1248

533

551

1.033

149

1249

349

358

1.026

149

1250

166

149

1251

3165

2986

0.943

149

1252

3149

2964

0.941

149

1253

3133

2950

0.942

149

1254

1532

1469

0.959

149

1255

1350

1267

0.939

149

1256

1283

1234

0.962

149

1257

1149

1083

0.942

149

1258

885

871

0.984

149

1259

752

764

1.015

149

1260

391

370

0.946

149

1261

248

149

1262

101

149

1263

N(CH₃)₃

Trimethylamine

A₁

3119

2953

0.947

150

1264

A₁

2999

2775

0.925

150

1265

A₁

1538

1459

0.948

150

1266

A₁

1515

1444

0.953

150

1267

A₁

1241

1186

0.956

150

1268

A₁

861

828

0.961

150

1269

A₁

373

367

0.984

150

1270

A₂

3158

2977

0.943

150

1271

A₂

1524

1453

0.953

150

1272

A₂

1085

1046

0.964

150

1273

A₂

252

255

1.011

150

1274

3163

2981

0.942

150

1275

3115

2953

0.948

150

1276

2988

2776

0.929

150

1277

1544

1471

0.952

150

1278

1516

1444

0.952

150

1279

1472

1409

0.957

150

1280

1340

1275

0.951

150

1281

1142

1103

0.966

150

1282

1088

1043

0.959

150

1283

428

424

0.989

150

1284

284

281

0.990

150

1285

CH₃CH(CH₃)CH₃

Isobutane

A₁

3152

2965

0.941

151

1286

A₁

3075

2904

0.944

151

1287

A₁

3066

2880

0.939

151

1288

A₁

1546

1477

0.955

151

1289

A₁

1459

1394

0.956

151

1290

A₁

1234

1177

0.954

151

1291

A₁

820

797

0.972

151

1292

A₁

433

426

0.984

151

1293

A₂

3150

151

1294

A₂

1515

151

1295

A₂

968

151

1296

A₂

216

198

0.915

151

1297

3155

2962

0.939

151

1298

3143

2951

0.939

151

1299

3070

2887

0.941

151

1300

1540

1468

0.954

151

1301

1520

1459

0.960

151

1302

1435

1371

0.956

151

1303

1388

1330

0.958

151

1304

1219

1166

0.956

151

1305

1000

961

0.961

151

1306

936

918

0.980

151

1307

365

367

1.005

151

1308

268

280

1.043

151

1309

How do we calculate the scaling factor?

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

1000

800

600

400

200

0.70

0.75

0.80

0.85

0.90

0.95

1.00

1.05

1.10

1.15

1.20

1.25

1.30

1.35

Ratio of experimental frequency to calculated frequency

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty