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

B2PLYP/6-31+G**

Scale factor	How many	Source
Molecules	Vibrations
0.952 ± 0.022	203	2898	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.952 ± 0.022

203

2898

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4527	4161	0.919	1	1
LiH	Lithium Hydride	1	Σ	1412	1360	0.963	2	2
CH	Methylidyne	1	Σ	2895	2733	0.944	3	3
CN	Cyano radical	1	Σ	2095	2042	0.975	4	4
N₂	Nitrogen diatomic	1	Σ_g	2345	2330	0.994	5	5
		1	Σ_g	1761	1733	0.984	5	6
OH	Hydroxyl radical	1	Σ	3755	3570	0.951	6	7
HF	Hydrogen fluoride	1	Σ	4100	3961	0.966	7	8
CF	Fluoromethylidyne	1	Σ	1268	1286	1.014	8	9
F₂	Fluorine diatomic	1	Σ_g	989	894	0.904	9	10
NaF	sodium fluoride	1	Σ	519	529	1.019	10	11
HCl	Hydrogen chloride	1	Σ	3017	2886	0.957	11	12
LiCl	lithium chloride	1	Σ	624	634	1.016	12	13
CCl	carbon monochloride	1	Σ	863	866	1.003	13	14
NaCl	Sodium Chloride	1	Σ	356	361	1.014	14	15
Cl₂	Chlorine diatomic	1	Σ_g	525	554	1.056	15	16
MgH₂	magnesium dihydride	2	Σ_u	1642	1572	0.957	16	17
		3	Π_u	454	440	0.968	16	18
HCN	Hydrogen cyanide	1	Σ	3488	3312	0.949	17	19
		2	Σ	2131	2089	0.980	17	20
		3	Π	730	712	0.975	17	21
H₂O	Water	1	A₁	3840	3657	0.952	18	22
		2	A₁	1618	1595	0.986	18	23
		3	B₂	3971	3756	0.946	18	24
LiOH	lithium hydroxide	1	Σ	4033	3688	0.914	19	25
		2	Σ	930	871	0.936	19	26
		3	Π	335	257	0.765	19	27
HCO	Formyl radical	1	A'	2753	2434	0.884	20	28
		2	A'	1891	1868	0.988	20	29
		3	A'	1126	1081	0.960	20	30
CO₂	Carbon dioxide	1	Σ_g	1335	1333	0.999	21	31
		2	Σ_u	2394	2349	0.981	21	32
		3	Π_u	643	667	1.038	21	33
H₂S	Hydrogen sulfide	1	A₁	2752	2615	0.950	22	34
		2	A₁	1242	1183	0.952	22	35
		3	B₂	2774	2626	0.947	22	36
OCS	Carbonyl sulfide	1	Σ	2079	2062	0.992	23	37
		2	Σ	875	859	0.982	23	38
		3	Π	493	520	1.055	23	39
SO₂	Sulfur dioxide	1	A₁	1076	1151	1.070	24	40
		2	A₁	486	518	1.064	24	41
		3	B₂	1270	1362	1.072	24	42
CS₂	Carbon disulfide	1	Σ_g	668	658	0.984	25	43
		2	Σ_u	1562	1535	0.983	25	44
		3	Π_u	392	397	1.013	25	45
CF₂	Difluoromethylene	1	A₁	1214	1225	1.009	26	46
		2	A₁	653	667	1.021	26	47
		3	B₂	1100	1114	1.013	26	48
NF₂	Difluoroamino radical	1	A₁	1082	1075	0.994	27	49
		2	A₁	557	573	1.028	27	50
		3	B₂	934	942	1.009	27	51
ClNO	Nitrosyl chloride	1	A'	1858	1800	0.969	28	52
		2	A'	597	596	0.999	28	53
		3	A'	322	332	1.032	28	54
AlH₃	aluminum trihydride	1	A₁'	1970	1900	0.964	29	55
		2	A₂"	723	698	0.965	29	56
		3	E'	1979	1883	0.951	29	57
		4	E'	811	783	0.966	29	58
C₂H₂	Acetylene	1	Σ_g	3552	3374	0.950	30	59
		2	Σ_g	2031	1974	0.972	30	60
		3	Σ_u	3461	3289	0.950	30	61
		4	Π_g	556	612	1.100	30	62
		5	Π_u	759	730	0.962	30	63
NH₃	Ammonia	1	A₁	3523	3337	0.947	31	64
		2	A₁	1023	950	0.929	31	65
		3	E	3675	3444	0.937	31	66
		4	E	1693	1627	0.961	31	67
C₂N₂	Cyanogen	1	Σ_g	2352	2330	0.991	32	68
		2	Σ_g	879	846	0.963	32	69
		3	Σ_u	2179	2158	0.990	32	70
		4	Π_g	535	503	0.940	32	71
		5	Π_u	243	234	0.962	32	72
H₂CO	Formaldehyde	1	A₁	2973	2782	0.936	33	73
		2	A₁	1790	1746	0.975	33	74
		3	A₁	1554	1500	0.965	33	75
		4	B₁	1203	1167	0.970	33	76
		5	B₂	3045	2843	0.934	33	77
		6	B₂	1272	1249	0.982	33	78
H₂O₂	Hydrogen peroxide	1	A	3802	3599	0.947	34	79
		2	A	1445	1402	0.970	34	80
		3	A	922	877	0.951	34	81
		4	A	370	371	1.004	34	82
		5	B	3803	3608	0.949	34	83
		6	B	1298	1266	0.975	34	84
H₂CS	Thioformaldehyde	1	A₁	3125	2971	0.951	35	85
		2	A₁	1531	1456	0.950	35	86
		3	A₁	1079	1059	0.982	35	87
		4	B₁	1039	990	0.953	35	88
		5	B₂	3216	3025	0.941	35	89
		6	B₂	1030	991	0.962	35	90
SO₃	Sulfur trioxide	1	A₁'	989	1065	1.077	36	91
		2	A₂"	448	498	1.112	36	92
		3	E'	1322	1391	1.052	36	93
		4	E'	487	530	1.088	36	94
CF₂O	Carbonic difluoride	1	A₁	1961	1928	0.983	37	95
		2	A₁	954	965	1.011	37	96
		3	A₁	566	584	1.032	37	97
		4	B₁	759	774	1.020	37	98
		5	B₂	1230	1249	1.016	37	99
		6	B₂	603	626	1.037	37	100
CF₃	Trifluoromethyl radical	1	A₁	1080	1089	1.008	38	101
		2	A₁	689	701	1.018	38	102
		3	E	1249	1260	1.009	38	103
		4	E	495	509	1.027	38	104
NF₃	Nitrogen trifluoride	1	A₁	1034	1032	0.998	39	105
		2	A₁	637	647	1.015	39	106
		3	E	893	907	1.015	39	107
		4	E	480	492	1.025	39	108
CH₄	Methane	1	A₁	3075	2917	0.949	40	109
		2	E	1584	1534	0.969	40	110
		3	T₂	3197	3019	0.944	40	111
		4	T₂	1372	1306	0.952	40	112
CH₂NH	Methanimine	1	A'	3485	3263	0.936	41	113
		2	A'	3199	3024	0.945	41	114
		3	A'	3083	2914	0.945	41	115
		4	A'	1707	1638	0.960	41	116
		5	A'	1510	1452	0.962	41	117
		6	A'	1381	1344	0.973	41	118
		7	A'	1078	1058	0.982	41	119
		8	A"	1170	1127	0.963	41	120
		9	A"	1102	1061	0.962	41	121
CH₂CO	Ketene	1	A₁	3237	3070	0.949	42	122
		2	A₁	2197	2152	0.979	42	123
		3	A₁	1431	1388	0.970	42	124
		4	A₁	1166	1118	0.959	42	125
		5	B₁	590	588	0.997	42	126
		6	B₁	513	528	1.030	42	127
		7	B₂	3340	3166	0.948	42	128
		8	B₂	1002	977	0.975	42	129
		9	B₂	436	433	0.992	42	130
HCOOH	Formic acid	1	A'	3763	3570	0.949	43	131
		2	A'	3141	2943	0.937	43	132
		3	A'	1805	1770	0.981	43	133
		4	A'	1416	1387	0.980	43	134
		5	A'	1300	1229	0.946	43	135
		6	A'	1134	1105	0.974	43	136
		7	A'	622	625	1.005	43	137
		8	A"	1054	1033	0.980	43	138
		9	A"	684	638	0.932	43	139
HNO₃	Nitric acid	1	A'	3735	3550	0.950	44	140
		2	A'	1755	1708	0.973	44	141
		3	A'	1336	1331	0.996	44	142
		4	A'	1317	1325	1.006	44	143
		5	A'	883	879	0.995	44	144
		6	A'	641	647	1.009	44	145
		7	A'	575	579	1.007	44	146
		8	A"	751	762	1.014	44	147
		9	A"	468	456	0.973	44	148
C₃O₂	Carbon suboxide	1	Σ_g	2227	2196	0.986	45	149
		2	Σ_g	777	786	1.011	45	150
		3	Σ_u	2407	2258	0.938	45	151
		4	Σ_u	1613	1573	0.975	45	152
		5	Π_g	581	573	0.986	45	153
		6	Π_u	664	550	0.829	45	154
		7	Π_u	161	61	0.378	45	155
CH₃F	Methyl fluoride	1	A₁	3093	2930	0.947	46	156
		2	A₁	1505	1464	0.973	46	157
		3	A₁	1045	1049	1.004	46	158
		4	E	3193	3006	0.941	46	159
		5	E	1523	1467	0.963	46	160
		6	E	1202	1182	0.984	46	161
CH₂F₂	Methane, difluoro-	1	A₁	3131	2948	0.942	47	162
		2	A₁	1556	1508	0.969	47	163
		3	A₁	1108	1111	1.003	47	164
		4	A₁	514	529	1.029	47	165
		5	A₂	1280	1262	0.986	47	166
		6	B₁	3217	3014	0.937	47	167
		7	B₁	1187	1178	0.993	47	168
		8	B₂	1471	1435	0.975	47	169
		9	B₂	1083	1090	1.006	47	170
CHF₃	Methane, trifluoro-	1	A₁	3217	3036	0.944	48	171
		2	A₁	1134	1117	0.985	48	172
		3	A₁	685	700	1.022	48	173
		4	E	1402	1372	0.978	48	174
		5	E	1154	1152	0.998	48	175
		6	E	495	507	1.025	48	176
CH₃Cl	Methyl chloride	1	A₁	3121	2966	0.950	49	177
		2	A₁	1424	1355	0.951	49	178
		3	A₁	738	732	0.991	49	179
		4	E	3229	3042	0.942	49	180
		5	E	1508	1455	0.964	49	181
		6	E	1052	1015	0.964	49	182
CH₂Cl₂	Methylene chloride	1	A₁	3169	2999	0.946	50	183
		2	A₁	1491	1467	0.984	50	184
		3	A₁	720	717	0.995	50	185
		4	A₁	289	282	0.977	50	186
		5	A₂	1202	1153	0.959	50	187
		6	B₁	3252	3040	0.935	50	188
		7	B₁	925	898	0.971	50	189
		8	B₂	1335	1268	0.950	50	190
		9	B₂	760	758	0.997	50	191
CF₃Cl	Methane, chlorotrifluoro-	1	A₁	1108	1105	0.998	51	192
		2	A₁	775	781	1.008	51	193
		3	A₁	475	476	1.003	51	194
		4	E	1209	1212	1.003	51	195
		5	E	548	563	1.027	51	196
		6	E	346	350	1.013	51	197
SiH₂Cl₂	dichlorosilane	1	A₁	2335	2224	0.953	52	198
		2	A₁	979	954	0.974	52	199
		3	A₁	525	527	1.003	52	200
		4	A₁	188	188	1.002	52	201
		5	A₂	727	710	0.977	52	202
		6	B₁	2351	2237	0.952	52	203
		7	B₁	606	602	0.994	52	204
		8	B₂	906	876	0.967	52	205
		9	B₂	588	590	1.003	52	206
CHCl₃	Chloroform	1	A₁	3221	3034	0.942	53	207
		2	A₁	681	680	0.998	53	208
		3	A₁	375	366	0.976	53	209
		4	E	1271	1220	0.960	53	210
		5	E	771	774	1.004	53	211
		6	E	266	260	0.976	53	212
CF₂Cl₂	difluorodichloromethane	1	A₁	1099	1101	1.001	54	213
		2	A₁	661	667	1.010	54	214
		3	A₁	454	458	1.008	54	215
		4	A₁	266	262	0.984	54	216
		5	A₂	321	322	1.002	54	217
		6	B₁	921	902	0.980	54	218
		7	B₁	437	437	1.000	54	219
		8	B₂	1149	1159	1.008	54	220
		9	B₂	435	446	1.025	54	221
CCl₄	Carbon tetrachloride	1	A₁	462	459	0.994	55	222
		2	E	220	217	0.985	55	223
		3	T₂	780	776	0.994	55	224
		4	T₂	323	314	0.973	55	225
C₂H₄	Ethylene	1	A_g	3199	3026	0.946	56	226
		2	A_g	1701	1623	0.954	56	227
		3	A_g	1392	1342	0.964	56	228
		4	A_u	1063	1023	0.962	56	229
		5	B_1u	3183	2989	0.939	56	230
		6	B_1u	1496	1444	0.965	56	231
		7	B_2g	953	940	0.986	56	232
		8	B_2u	3292	3105	0.943	56	233
		9	B_2u	841	826	0.983	56	234
		10	B_3g	3266	3086	0.945	56	235
		11	B_3g	1253	1217	0.972	56	236
		12	B_3u	982	949	0.966	56	237
C₃H₃	Propargyl radical	1	A₁	3504	3322	0.948	57	238
		6	B₁	671	687	1.025	57	239
		7	B₁	458	490	1.070	57	240
C₄H₂	Diacetylene	6	Π_g	669	627	0.937	58	241
		7	Π_g	613	482	0.786	58	242
		8	Π_u	622	630	1.014	58	243
		9	Π_u	260	231	0.890	58	244
N₂H₄	Hydrazine	1	A	3632	3398	0.936	59	245
		2	A	3517	3329	0.947	59	246
		3	A	1719	1642	0.955	59	247
		4	A	1338	1275	0.953	59	248
		5	A	1130	1076	0.952	59	249
		6	A	829	780	0.941	59	250
		7	A	463	377	0.815	59	251
		8	B	3635	3350	0.922	59	252
		9	B	3511	3314	0.944	59	253
		10	B	1700	1628	0.958	59	254
		11	B	1308	1275	0.974	59	255
		12	B	982	966	0.983	59	256
CH₃CN	Acetonitrile	1	A₁	3099	2954	0.953	60	257
		2	A₁	2303	2267	0.984	60	258
		3	A₁	1437	1385	0.964	60	259
		4	A₁	932	920	0.987	60	260
		5	E	3185	3009	0.945	60	261
		6	E	1502	1448	0.964	60	262
		7	E	1073	1041	0.970	60	263
		8	E	362	362	1.000	60	264
CH₃OH	Methyl alcohol	1	A'	3873	3681	0.950	61	265
		2	A'	3184	3000	0.942	61	266
		3	A'	3049	2844	0.933	61	267
		4	A'	1537	1477	0.961	61	268
		5	A'	1505	1455	0.967	61	269
		6	A'	1369	1345	0.983	61	270
		7	A'	1081	1060	0.981	61	271
		8	A'	1058	1033	0.977	61	272
		9	A"	3109	2960	0.952	61	273
		10	A"	1526	1477	0.968	61	274
		11	A"	1187	1165	0.981	61	275
		12	A"	316	200	0.632	61	276
CHONH₂	formamide	1	A'	3776	3564	0.944	62	277
		2	A'	3627	3439	0.948	62	278
		3	A'	3031	2854	0.941	62	279
		4	A'	1789	1754	0.981	62	280
		5	A'	1639	1577	0.962	62	281
		6	A'	1429	1390	0.973	62	282
		7	A'	1282	1258	0.982	62	283
		8	A'	1061	1046	0.985	62	284
		9	A'	566	581	1.026	62	285
		10	A"	1040	1021	0.982	62	286
		11	A"	637	603	0.947	62	287
		12	A"	189	289	1.530	62	288
C₂H₂O₂	Ethanedial	1	A_g	3028	2843	0.939	63	289
		2	A_g	1779	1745	0.981	63	290
		3	A_g	1391	1338	0.962	63	291
		4	A_g	1093	1065	0.975	63	292
		5	A_g	560	551	0.985	63	293
		6	A_u	820	801	0.977	63	294
		7	A_u	132	127	0.965	63	295
		8	B_g	1073	1048	0.976	63	296
		9	B_u	3024	2835	0.937	63	297
		10	B_u	1764	1732	0.982	63	298
		11	B_u	1351	1312	0.971	63	299
		12	B_u	341	339	0.993	63	300
CH₃SH	Methanethiol	1	A'	3198	3000	0.938	64	301
		2	A'	3101	2931	0.945	64	302
		3	A'	2745	2597	0.946	64	303
		4	A'	1512	1475	0.975	64	304
		5	A'	1404	1335	0.951	64	305
		6	A'	1123	1074	0.956	64	306
		7	A'	816	803	0.984	64	307
		8	A'	723	708	0.980	64	308
		9	A"	3194	3000	0.939	64	309
		10	A"	1497	1430	0.955	64	310
		11	A"	998	976	0.978	64	311
CH₂CHF	Ethene, fluoro-	1	A'	3325	3115	0.937	65	312
		2	A'	3271	3080	0.941	65	313
		3	A'	3222	3052	0.947	65	314
		4	A'	1719	1654	0.962	65	315
		5	A'	1431	1380	0.964	65	316
		6	A'	1344	1306	0.972	65	317
		7	A'	1166	1156	0.991	65	318
		8	A'	937	929	0.991	65	319
		9	A'	482	483	1.002	65	320
		10	A"	962	940	0.978	65	321
		11	A"	881	863	0.979	65	322
		12	A"	724	711	0.982	65	323
PF₅	Phosphorus pentafluoride	1	A₁'	770	816	1.060	66	324
		2	A₁'	640	648	1.013	66	325
		3	A₂"	951	947	0.996	66	326
		4	A₂"	538	575	1.069	66	327
		5	E'	997	1024	1.028	66	328
		6	E'	499	533	1.068	66	329
		7	E'	160	174	1.085	66	330
		8	E"	475	520	1.094	66	331
CH₃CCH	propyne	1	A₁	3509	3334	0.950	67	332
		2	A₁	3080	2918	0.947	67	333
		3	A₁	2199	2124	0.966	67	334
		4	A₁	1440	1382	0.960	67	335
		5	A₁	947	931	0.983	67	336
		6	E	3155	3008	0.953	67	337
		7	E	1506	1452	0.964	67	338
		8	E	1070	1053	0.984	67	339
		9	E	602	633	1.051	67	340
		10	E	320	328	1.025	67	341
CH₂CCH₂	allene	1	A₁	3182	3015	0.947	68	342
		2	A₁	1505	1443	0.959	68	343
		3	A₁	1108	1073	0.968	68	344
		4	B₁	888	865	0.974	68	345
		5	B₂	3180	3007	0.945	68	346
		6	B₂	2048	1957	0.955	68	347
		7	B₂	1452	1398	0.963	68	348
		8	E	3265	3086	0.945	68	349
		9	E	1032	999	0.968	68	350
		10	E	871	841	0.965	68	351
		11	E	367	355	0.968	68	352
C₃H₄	cyclopropene	1	A₁	3347	3158	0.944	69	353
		2	A₁	3096	2909	0.940	69	354
		3	A₁	1723	1653	0.959	69	355
		4	A₁	1551	1483	0.956	69	356
		5	A₁	1170	1110	0.949	69	357
		6	A₁	939	905	0.964	69	358
		7	A₂	1026	996	0.971	69	359
		8	A₂	839	820	0.978	69	360
		9	B₁	3166	2995	0.946	69	361
		10	B₁	1126	1088	0.966	69	362
		11	B₁	580	569	0.981	69	363
		12	B₂	3303	3124	0.946	69	364
		13	B₂	1090	1043	0.957	69	365
		14	B₂	1048	1011	0.965	69	366
		15	B₂	792	769	0.971	69	367
CH₃NH₂	methyl amine	1	A'	3552	3361	0.946	70	368
		2	A'	3120	2961	0.949	70	369
		3	A'	3024	2820	0.933	70	370
		4	A'	1691	1623	0.960	70	371
		5	A'	1527	1473	0.965	70	372
		6	A'	1485	1430	0.963	70	373
		7	A'	1186	1130	0.953	70	374
		8	A'	1076	1044	0.970	70	375
		9	A'	842	780	0.927	70	376
		10	A"	3647	3427	0.940	70	377
		11	A"	3163	2985	0.944	70	378
		12	A"	1546	1485	0.961	70	379
		13	A"	1361	1335	0.981	70	380
		14	A"	981			70	381
		15	A"	317	268	0.845	70	382
CH₃CHO	Acetaldehyde	1	A'	3198	3014	0.943	71	383
		2	A'	3072	2923	0.952	71	384
		3	A'	2957	2716	0.919	71	385
		4	A'	1790	1743	0.973	71	386
		5	A'	1487	1433	0.964	71	387
		6	A'	1438	1395	0.970	71	388
		7	A'	1406	1352	0.962	71	389
		8	A'	1146	1114	0.972	71	390
		9	A'	903	867	0.960	71	391
		10	A'	510	509	0.998	71	392
		11	A"	3140	2964	0.944	71	393
		12	A"	1496	1431	0.956	71	394
		13	A"	1145	1102	0.962	71	395
		14	A"	784	764	0.974	71	396
		15	A"	145	150	1.036	71	397
C₂H₄O	Ethylene oxide	1	A₁	3152	3006	0.954	72	398
		2	A₁	1566	1467	0.937	72	399
		3	A₁	1311	1267	0.966	72	400
		4	A₁	1167	1146	0.982	72	401
		5	A₁	892	857	0.961	72	402
		6	A₂	3235	3063	0.947	72	403
		7	A₂	1193	1050	0.880	72	404
		8	A₂	1053	1020	0.969	72	405
		9	B₁	3248	3065	0.944	72	406
		10	B₁	1173	1146	0.977	72	407
		11	B₁	828	797	0.963	72	408
		12	B₂	3145	3006	0.956	72	409
		13	B₂	1531	1459	0.953	72	410
		14	B₂	1170	1159	0.991	72	411
		15	B₂	841	824	0.980	72	412
C₂H₄S	Thiirane	1	A₁	3176	3014	0.949	73	413
		2	A₁	1531	1457	0.951	73	414
		5	A₁	644	627	0.975	73	415
		11	B₁	850	824	0.970	73	416
		12	B₂	3174	3013	0.949	73	417
		14	B₂	1103	1051	0.953	73	418
SF₆	Sulfur Hexafluoride	1	A_1g	720	774	1.074	74	419
		2	E_g	622	642	1.031	74	420
		3	T_1u	929	948	1.020	74	421
		4	T_1u	565	616	1.090	74	422
		5	T_2g	477	525	1.100	74	423
		6	T_2u	317	347	1.095	74	424
C₂H₆	Ethane	1	A_1g	3076	2954	0.960	75	425
		2	A_1g	1455	1388	0.954	75	426
		3	A_1g	1018	995	0.977	75	427
		4	A_1u	319	289	0.907	75	428
		5	A_2u	3075	2896	0.942	75	429
		6	A_2u	1431	1379	0.964	75	430
		7	E_g	3137	2969	0.946	75	431
		8	E_g	1529	1468	0.960	75	432
		9	E_g	1241	1190	0.959	75	433
		10	E_u	3159	2985	0.945	75	434
		11	E_u	1531	1469	0.959	75	435
		12	E_u	834	822	0.985	75	436
C₃H₅	Allyl radical	1	A₁	3301	3114	0.943	76	437
		2	A₁	3200	3048	0.952	76	438
		4	A₁	1549	1488	0.961	76	439
		5	A₁	1292	1245	0.964	76	440
		6	A₁	1052	1066	1.013	76	441
		7	A₁	430	427	0.992	76	442
		9	A₂	557	549	0.986	76	443
		10	B₁	1018	968	0.951	76	444
		11	B₁	806	802	0.994	76	445
		12	B₁	532	518	0.974	76	446
		13	B₂	3299	3105	0.941	76	447
		14	B₂	3194	3016	0.944	76	448
		15	B₂	1535	1463	0.953	76	449
		16	B₂	1440	1389	0.965	76	450
		17	B₂	1204	1182	0.982	76	451
Si₂H₆	disilane	1	A_1g	2272	2152	0.947	77	452
		2	A_1g	953	909	0.954	77	453
		3	A_1g	444	434	0.979	77	454
		4	A_1u	140	131	0.938	77	455
		5	A_2u	2262	2154	0.952	77	456
		6	A_2u	877	844	0.962	77	457
		7	E_g	2273	2155	0.948	77	458
		8	E_g	965	929	0.963	77	459
		9	E_g	651	625	0.960	77	460
		10	E_u	2282	2179	0.955	77	461
		11	E_u	980	940	0.959	77	462
		12	E_u	385	379	0.984	77	463
C₃H₃NO	Isoxazole	1	A'	3334	3160	0.948	78	464
		2	A'	3313	3128	0.944	78	465
		3	A'	3293	3086	0.937	78	466
		4	A'	1601	1561	0.975	78	467
		5	A'	1475	1433	0.972	78	468
		6	A'	1410	1371	0.973	78	469
		7	A'	1253	1218	0.972	78	470
		8	A'	1163	1130	0.972	78	471
		9	A'	1130	1096	0.970	78	472
		10	A'	1057	1024	0.969	78	473
		11	A'	931	920	0.988	78	474
		12	A'	913	900	0.986	78	475
		13	A'	872	857	0.983	78	476
		14	A"	890	890	0.999	78	477
		15	A"	850	866	1.019	78	478
		16	A"	775	765	0.986	78	479
		17	A"	636	631	0.992	78	480
		18	A"	595	592	0.995	78	481
C₃H₃NO	Oxazole	1	A'	3353	3170	0.945	79	482
		2	A'	3335	3144	0.943	79	483
		3	A'	3318	3141	0.947	79	484
		4	A'	1580	1537	0.973	79	485
		5	A'	1537	1504	0.978	79	486
		6	A'	1371	1324	0.966	79	487
		7	A'	1287	1252	0.973	79	488
		8	A'	1178	1139	0.967	79	489
		9	A'	1132	1086	0.960	79	490
		10	A'	1109	1078	0.972	79	491
		11	A'	1077	1046	0.971	79	492
		12	A'	921	899	0.976	79	493
		13	A'	913	854	0.935	79	494
		14	A"	856	907	1.059	79	495
		15	A"	829	830	1.002	79	496
		16	A"	748	750	1.002	79	497
		17	A"	657	647	0.985	79	498
		18	A"	616	607	0.986	79	499
CH₃CHF₂	Ethane, 1,1-difluoro-	1	A'	3197	3015	0.943	80	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4527

4161

0.919

LiH

Lithium Hydride

1412

1360

0.963

Methylidyne

2895

2733

0.944

Cyano radical

2095

2042

0.975

N₂

Nitrogen diatomic

Σ_g

2345

2330

0.994

Σ_g

1761

1733

0.984

Hydroxyl radical

3755

3570

0.951

Hydrogen fluoride

4100

3961

0.966

Fluoromethylidyne

1268

1286

1.014

F₂

Fluorine diatomic

Σ_g

989

894

0.904

NaF

sodium fluoride

519

529

1.019

HCl

Hydrogen chloride

3017

2886

0.957

LiCl

lithium chloride

624

634

1.016

CCl

carbon monochloride

863

866

1.003

NaCl

Sodium Chloride

356

361

1.014

Cl₂

Chlorine diatomic

Σ_g

525

554

1.056

MgH₂

magnesium dihydride

Σ_u

1642

1572

0.957

Π_u

454

440

0.968

HCN

Hydrogen cyanide

3488

3312

0.949

2131

2089

0.980

730

712

0.975

H₂O

Water

A₁

3840

3657

0.952

A₁

1618

1595

0.986

B₂

3971

3756

0.946

LiOH

lithium hydroxide

4033

3688

0.914

930

871

0.936

335

257

0.765

HCO

Formyl radical

2753

2434

0.884

1891

1868

0.988

1126

1081

0.960

CO₂

Carbon dioxide

Σ_g

1335

1333

0.999

Σ_u

2394

2349

0.981

Π_u

643

667

1.038

H₂S

Hydrogen sulfide

A₁

2752

2615

0.950

A₁

1242

1183

0.952

B₂

2774

2626

0.947

OCS

Carbonyl sulfide

2079

2062

0.992

875

859

0.982

493

520

1.055

SO₂

Sulfur dioxide

A₁

1076

1151

1.070

A₁

486

518

1.064

B₂

1270

1362

1.072

CS₂

Carbon disulfide

Σ_g

668

658

0.984

Σ_u

1562

1535

0.983

Π_u

392

397

1.013

CF₂

Difluoromethylene

A₁

1214

1225

1.009

A₁

653

667

1.021

B₂

1100

1114

1.013

NF₂

Difluoroamino radical

A₁

1082

1075

0.994

A₁

557

573

1.028

B₂

934

942

1.009

ClNO

Nitrosyl chloride

1858

1800

0.969

597

596

0.999

322

332

1.032

AlH₃

aluminum trihydride

A₁'

1970

1900

0.964

A₂"

723

698

0.965

1979

1883

0.951

811

783

0.966

C₂H₂

Acetylene

Σ_g

3552

3374

0.950

Σ_g

2031

1974

0.972

Σ_u

3461

3289

0.950

Π_g

556

612

1.100

Π_u

759

730

0.962

NH₃

Ammonia

A₁

3523

3337

0.947

A₁

1023

950

0.929

3675

3444

0.937

1693

1627

0.961

C₂N₂

Cyanogen

Σ_g

2352

2330

0.991

Σ_g

879

846

0.963

Σ_u

2179

2158

0.990

Π_g

535

503

0.940

Π_u

243

234

0.962

H₂CO

Formaldehyde

A₁

2973

2782

0.936

A₁

1790

1746

0.975

A₁

1554

1500

0.965

B₁

1203

1167

0.970

B₂

3045

2843

0.934

B₂

1272

1249

0.982

H₂O₂

Hydrogen peroxide

3802

3599

0.947

1445

1402

0.970

922

877

0.951

370

371

1.004

3803

3608

0.949

1298

1266

0.975

H₂CS

Thioformaldehyde

A₁

3125

2971

0.951

A₁

1531

1456

0.950

A₁

1079

1059

0.982

B₁

1039

990

0.953

B₂

3216

3025

0.941

B₂

1030

991

0.962

SO₃

Sulfur trioxide

A₁'

989

1065

1.077

A₂"

448

498

1.112

1322

1391

1.052

487

530

1.088

CF₂O

Carbonic difluoride

A₁

1961

1928

0.983

A₁

954

965

1.011

A₁

566

584

1.032

B₁

759

774

1.020

B₂

1230

1249

1.016

B₂

603

626

1.037

100

CF₃

Trifluoromethyl radical

A₁

1080

1089

1.008

101

A₁

689

701

1.018

102

1249

1260

1.009

103

495

509

1.027

104

NF₃

Nitrogen trifluoride

A₁

1034

1032

0.998

105

A₁

637

647

1.015

106

893

907

1.015

107

480

492

1.025

108

CH₄

Methane

A₁

3075

2917

0.949

109

1584

1534

0.969

110

T₂

3197

3019

0.944

111

T₂

1372

1306

0.952

112

CH₂NH

Methanimine

3485

3263

0.936

113

3199

3024

0.945

114

3083

2914

0.945

115

1707

1638

0.960

116

1510

1452

0.962

117

1381

1344

0.973

118

1078

1058

0.982

119

1170

1127

0.963

120

1102

1061

0.962

121

CH₂CO

Ketene

A₁

3237

3070

0.949

122

A₁

2197

2152

0.979

123

A₁

1431

1388

0.970

124

A₁

1166

1118

0.959

125

B₁

590

588

0.997

126

B₁

513

528

1.030

127

B₂

3340

3166

0.948

128

B₂

1002

977

0.975

129

B₂

436

433

0.992

130

HCOOH

Formic acid

3763

3570

0.949

131

3141

2943

0.937

132

1805

1770

0.981

133

1416

1387

0.980

134

1300

1229

0.946

135

1134

1105

0.974

136

622

625

1.005

137

1054

1033

0.980

138

684

638

0.932

139

HNO₃

Nitric acid

3735

3550

0.950

140

1755

1708

0.973

141

1336

1331

0.996

142

1317

1325

1.006

143

883

879

0.995

144

641

647

1.009

145

575

579

1.007

146

751

762

1.014

147

468

456

0.973

148

C₃O₂

Carbon suboxide

Σ_g

2227

2196

0.986

149

Σ_g

777

786

1.011

150

Σ_u

2407

2258

0.938

151

Σ_u

1613

1573

0.975

152

Π_g

581

573

0.986

153

Π_u

664

550

0.829

154

Π_u

161

0.378

155

CH₃F

Methyl fluoride

A₁

3093

2930

0.947

156

A₁

1505

1464

0.973

157

A₁

1045

1049

1.004

158

3193

3006

0.941

159

1523

1467

0.963

160

1202

1182

0.984

161

CH₂F₂

Methane, difluoro-

A₁

3131

2948

0.942

162

A₁

1556

1508

0.969

163

A₁

1108

1111

1.003

164

A₁

514

529

1.029

165

A₂

1280

1262

0.986

166

B₁

3217

3014

0.937

167

B₁

1187

1178

0.993

168

B₂

1471

1435

0.975

169

B₂

1083

1090

1.006

170

CHF₃

Methane, trifluoro-

A₁

3217

3036

0.944

171

A₁

1134

1117

0.985

172

A₁

685

700

1.022

173

1402

1372

0.978

174

1154

1152

0.998

175

495

507

1.025

176

CH₃Cl

Methyl chloride

A₁

3121

2966

0.950

177

A₁

1424

1355

0.951

178

A₁

738

732

0.991

179

3229

3042

0.942

180

1508

1455

0.964

181

1052

1015

0.964

182

CH₂Cl₂

Methylene chloride

A₁

3169

2999

0.946

183

A₁

1491

1467

0.984

184

A₁

720

717

0.995

185

A₁

289

282

0.977

186

A₂

1202

1153

0.959

187

B₁

3252

3040

0.935

188

B₁

925

898

0.971

189

B₂

1335

1268

0.950

190

B₂

760

758

0.997

191

CF₃Cl

Methane, chlorotrifluoro-

A₁

1108

1105

0.998

192

A₁

775

781

1.008

193

A₁

475

476

1.003

194

1209

1212

1.003

195

548

563

1.027

196

346

350

1.013

197

SiH₂Cl₂

dichlorosilane

A₁

2335

2224

0.953

198

A₁

979

954

0.974

199

A₁

525

527

1.003

200

A₁

188

1.002

201

A₂

727

710

0.977

202

B₁

2351

2237

0.952

203

B₁

606

602

0.994

204

B₂

906

876

0.967

205

B₂

588

590

1.003

206

CHCl₃

Chloroform

A₁

3221

3034

0.942

207

A₁

681

680

0.998

208

A₁

375

366

0.976

209

1271

1220

0.960

210

771

774

1.004

211

266

260

0.976

212

CF₂Cl₂

difluorodichloromethane

A₁

1099

1101

1.001

213

A₁

661

667

1.010

214

A₁

454

458

1.008

215

A₁

266

262

0.984

216

A₂

321

322

1.002

217

B₁

921

902

0.980

218

B₁

437

1.000

219

B₂

1149

1159

1.008

220

B₂

435

446

1.025

221

CCl₄

Carbon tetrachloride

A₁

462

459

0.994

222

220

217

0.985

223

T₂

780

776

0.994

224

T₂

323

314

0.973

225

C₂H₄

Ethylene

A_g

3199

3026

0.946

226

A_g

1701

1623

0.954

227

A_g

1392

1342

0.964

228

A_u

1063

1023

0.962

229

B_1u

3183

2989

0.939

230

B_1u

1496

1444

0.965

231

B_2g

953

940

0.986

232

B_2u

3292

3105

0.943

233

B_2u

841

826

0.983

234

B_3g

3266

3086

0.945

235

B_3g

1253

1217

0.972

236

B_3u

982

949

0.966

237

C₃H₃

Propargyl radical

A₁

3504

3322

0.948

238

B₁

671

687

1.025

239

B₁

458

490

1.070

240

C₄H₂

Diacetylene

Π_g

669

627

0.937

241

Π_g

613

482

0.786

242

Π_u

622

630

1.014

243

Π_u

260

231

0.890

244

N₂H₄

Hydrazine

3632

3398

0.936

245

3517

3329

0.947

246

1719

1642

0.955

247

1338

1275

0.953

248

1130

1076

0.952

249

829

780

0.941

250

463

377

0.815

251

3635

3350

0.922

252

3511

3314

0.944

253

1700

1628

0.958

254

1308

1275

0.974

255

982

966

0.983

256

CH₃CN

Acetonitrile

A₁

3099

2954

0.953

257

A₁

2303

2267

0.984

258

A₁

1437

1385

0.964

259

A₁

932

920

0.987

260

3185

3009

0.945

261

1502

1448

0.964

262

1073

1041

0.970

263

362

1.000

264

CH₃OH

Methyl alcohol

3873

3681

0.950

265

3184

3000

0.942

266

3049

2844

0.933

267

1537

1477

0.961

268

1505

1455

0.967

269

1369

1345

0.983

270

1081

1060

0.981

271

1058

1033

0.977

272

3109

2960

0.952

273

1526

1477

0.968

274

1187

1165

0.981

275

316

200

0.632

276

CHONH₂

formamide

3776

3564

0.944

277

3627

3439

0.948

278

3031

2854

0.941

279

1789

1754

0.981

280

1639

1577

0.962

281

1429

1390

0.973

282

1282

1258

0.982

283

1061

1046

0.985

284

566

581

1.026

285

1040

1021

0.982

286

637

603

0.947

287

189

289

1.530

288

C₂H₂O₂

Ethanedial

A_g

3028

2843

0.939

289

A_g

1779

1745

0.981

290

A_g

1391

1338

0.962

291

A_g

1093

1065

0.975

292

A_g

560

551

0.985

293

A_u

820

801

0.977

294

A_u

132

127

0.965

295

B_g

1073

1048

0.976

296

B_u

3024

2835

0.937

297

B_u

1764

1732

0.982

298

B_u

1351

1312

0.971

299

B_u

341

339

0.993

300

CH₃SH

Methanethiol

3198

3000

0.938

301

3101

2931

0.945

302

2745

2597

0.946

303

1512

1475

0.975

304

1404

1335

0.951

305

1123

1074

0.956

306

816

803

0.984

307

723

708

0.980

308

3194

3000

0.939

309

1497

1430

0.955

310

998

976

0.978

311

CH₂CHF

Ethene, fluoro-

3325

3115

0.937

312

3271

3080

0.941

313

3222

3052

0.947

314

1719

1654

0.962

315

1431

1380

0.964

316

1344

1306

0.972

317

1166

1156

0.991

318

937

929

0.991

319

482

483

1.002

320

962

940

0.978

321

881

863

0.979

322

724

711

0.982

323

PF₅

Phosphorus pentafluoride

A₁'

770

816

1.060

324

A₁'

640

648

1.013

325

A₂"

951

947

0.996

326

A₂"

538

575

1.069

327

997

1024

1.028

328

499

533

1.068

329

160

174

1.085

330

475

520

1.094

331

CH₃CCH

propyne

A₁

3509

3334

0.950

332

A₁

3080

2918

0.947

333

A₁

2199

2124

0.966

334

A₁

1440

1382

0.960

335

A₁

947

931

0.983

336

3155

3008

0.953

337

1506

1452

0.964

338

1070

1053

0.984

339

602

633

1.051

340

320

328

1.025

341

CH₂CCH₂

allene

A₁

3182

3015

0.947

342

A₁

1505

1443

0.959

343

A₁

1108

1073

0.968

344

B₁

888

865

0.974

345

B₂

3180

3007

0.945

346

B₂

2048

1957

0.955

347

B₂

1452

1398

0.963

348

3265

3086

0.945

349

1032

999

0.968

350

871

841

0.965

351

367

355

0.968

352

C₃H₄

cyclopropene

A₁

3347

3158

0.944

353

A₁

3096

2909

0.940

354

A₁

1723

1653

0.959

355

A₁

1551

1483

0.956

356

A₁

1170

1110

0.949

357

A₁

939

905

0.964

358

A₂

1026

996

0.971

359

A₂

839

820

0.978

360

B₁

3166

2995

0.946

361

B₁

1126

1088

0.966

362

B₁

580

569

0.981

363

B₂

3303

3124

0.946

364

B₂

1090

1043

0.957

365

B₂

1048

1011

0.965

366

B₂

792

769

0.971

367

CH₃NH₂

methyl amine

3552

3361

0.946

368

3120

2961

0.949

369

3024

2820

0.933

370

1691

1623

0.960

371

1527

1473

0.965

372

1485

1430

0.963

373

1186

1130

0.953

374

1076

1044

0.970

375

842

780

0.927

376

3647

3427

0.940

377

3163

2985

0.944

378

1546

1485

0.961

379

1361

1335

0.981

380

981

381

317

268

0.845

382

CH₃CHO

Acetaldehyde

3198

3014

0.943

383

3072

2923

0.952

384

2957

2716

0.919

385

1790

1743

0.973

386

1487

1433

0.964

387

1438

1395

0.970

388

1406

1352

0.962

389

1146

1114

0.972

390

903

867

0.960

391

510

509

0.998

392

3140

2964

0.944

393

1496

1431

0.956

394

1145

1102

0.962

395

784

764

0.974

396

145

150

1.036

397

C₂H₄O

Ethylene oxide

A₁

3152

3006

0.954

398

A₁

1566

1467

0.937

399

A₁

1311

1267

0.966

400

A₁

1167

1146

0.982

401

A₁

892

857

0.961

402

A₂

3235

3063

0.947

403

A₂

1193

1050

0.880

404

A₂

1053

1020

0.969

405

B₁

3248

3065

0.944

406

B₁

1173

1146

0.977

407

B₁

828

797

0.963

408

B₂

3145

3006

0.956

409

B₂

1531

1459

0.953

410

B₂

1170

1159

0.991

411

B₂

841

824

0.980

412

C₂H₄S

Thiirane

A₁

3176

3014

0.949

413

A₁

1531

1457

0.951

414

A₁

644

627

0.975

415

B₁

850

824

0.970

416

B₂

3174

3013

0.949

417

B₂

1103

1051

0.953

418

SF₆

Sulfur Hexafluoride

A_1g

720

774

1.074

419

E_g

622

642

1.031

420

T_1u

929

948

1.020

421

T_1u

565

616

1.090

422

T_2g

477

525

1.100

423

T_2u

317

347

1.095

424

C₂H₆

Ethane

A_1g

3076

2954

0.960

425

A_1g

1455

1388

0.954

426

A_1g

1018

995

0.977

427

A_1u

319

289

0.907

428

A_2u

3075

2896

0.942

429

A_2u

1431

1379

0.964

430

E_g

3137

2969

0.946

431

E_g

1529

1468

0.960

432

E_g

1241

1190

0.959

433

E_u

3159

2985

0.945

434

E_u

1531

1469

0.959

435

E_u

834

822

0.985

436

C₃H₅

Allyl radical

A₁

3301

3114

0.943

437

A₁

3200

3048

0.952

438

A₁

1549

1488

0.961

439

A₁

1292

1245

0.964

440

A₁

1052

1066

1.013

441

A₁

430

427

0.992

442

A₂

557

549

0.986

443

B₁

1018

968

0.951

444

B₁

806

802

0.994

445

B₁

532

518

0.974

446

B₂

3299

3105

0.941

447

B₂

3194

3016

0.944

448

B₂

1535

1463

0.953

449

B₂

1440

1389

0.965

450

B₂

1204

1182

0.982

451

Si₂H₆

disilane

A_1g

2272

2152

0.947

452

A_1g

953

909

0.954

453

A_1g

444

434

0.979

454

A_1u

140

131

0.938

455

A_2u

2262

2154

0.952

456

A_2u

877

844

0.962

457

E_g

2273

2155

0.948

458

E_g

965

929

0.963

459

E_g

651

625

0.960

460

E_u

2282

2179

0.955

461

E_u

980

940

0.959

462

E_u

385

379

0.984

463

C₃H₃NO

Isoxazole

3334

3160

0.948

464

3313

3128

0.944

465

3293

3086

0.937

466

1601

1561

0.975

467

1475

1433

0.972

468

1410

1371

0.973

469

1253

1218

0.972

470

1163

1130

0.972

471

1130

1096

0.970

472

1057

1024

0.969

473

931

920

0.988

474

913

900

0.986

475

872

857

0.983

476

890

0.999

477

850

866

1.019

478

775

765

0.986

479

636

631

0.992

480

595

592

0.995

481

C₃H₃NO

Oxazole

3353

3170

0.945

482

3335

3144

0.943

483

3318

3141

0.947

484

1580

1537

0.973

485

1537

1504

0.978

486

1371

1324

0.966

487

1287

1252

0.973

488

1178

1139

0.967

489

1132

1086

0.960

490

1109

1078

0.972

491

1077

1046

0.971

492

921

899

0.976

493

913

854

0.935

494

856

907

1.059

495

829

830

1.002

496

748

750

1.002

497

657

647

0.985

498

616

607

0.986

499

CH₃CHF₂

Ethane, 1,1-difluoro-

3197

3015

0.943

500

3152

2975

0.944

501

3100

2964

0.956

502

1511

1457

0.964

503

1460

1413

0.968

504

1406

1357

0.965

505

1173

1171

0.998

506

1147

1140

0.994

507

878

868

0.988

508

560

569

1.016

509

460

468

1.018

510

3190

511

1511

512

1395

1362

0.976

513

1148

1135

0.989

514

949

942

0.992

515

383

516

239

517

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

3191

3005

0.942

518

3130

2957

0.945

519

1498

1433

0.957

520

1375

1315

0.956

521

1253

1207

0.963

522

1070

1027

0.960

523

977

948

0.970

524

673

669

0.994

525

263

272

1.033

526

116

125

1.079

527

3203

3005

0.938

528

3122

2957

0.947

529

1493

1436

0.962

530

1355

1292

0.954

531

1185

1146

0.967

532

915

890

0.972

533

699

693

0.991

534

414

410

0.989

535

C₃H₆

Cyclopropane

A₁'

3186

3038

0.954

536

A₁'

1552

1479

0.953

537

A₁'

1230

1188

0.966

538

A₁"

1172

1126

0.961

539

A₂'

1103

1070

0.970

540

A₂"

3279

3103

0.946

541

A₂"

873

854

0.978

542

3177

3025

0.952

543

1500

1438

0.959

544

1081

1029

0.952

545

895

866

0.967

546

3260

3082

0.945

547

1231

1188

0.965

548

755

739

0.978

549

CH₂CHCH₃

Propene

3275

3090

0.943

550

3188

3013

0.945

551

3180

2991

0.941

552

3152

2954

0.937

553

3064

2871

0.937

554

1719

1650

0.960

555

1521

1470

0.966

556

1474

1420

0.964

557

1433

1378

0.962

558

1338

1297

0.969

559

1206

1171

0.971

560

958

963

1.005

561

938

920

0.981

562

427

428

1.002

563

3125

2954

0.945

564

1505

1443

0.959

565

1082

1045

0.966

566

1027

991

0.965

567

932

912

0.978

568

589

578

0.982

569

201

174

0.864

570

CH₃CH₂OH

Ethanol

3864

3653

0.945

571

3163

2984

0.944

572

3083

2939

0.953

573

3037

2900

0.955

574

1554

1490

0.959

575

1528

1464

0.958

576

1470

1412

0.960

577

1424

1371

0.963

578

1271

1256

0.989

579

1111

1091

0.982

580

1049

1028

0.979

581

911

888

0.974

582

420

417

0.992

583

3172

2991

0.943

584

3073

2910

0.947

585

1509

1446

0.958

586

1313

1275

0.971

587

1196

1161

0.971

588

830

812

0.978

589

284

251

0.883

590

237

200

0.844

591

CH₃OCH₃

Dimethyl ether

A₁

3180

2996

0.942

592

A₁

3026

2817

0.931

593

A₁

1541

1464

0.950

594

A₁

1510

1452

0.962

595

A₁

1280

1244

0.972

596

A₁

947

928

0.979

597

A₁

414

418

1.009

598

A₂

3079

2952

0.959

599

A₂

1509

1464

0.970

600

A₂

1175

1150

0.979

601

A₂

211

203

0.963

602

B₁

3074

2925

0.952

603

B₁

1519

1464

0.964

604

B₁

1205

1179

0.978

605

B₁

251

242

0.964

606

B₂

3179

2996

0.942

607

B₂

3016

2817

0.934

608

B₂

1525

1464

0.960

609

B₂

1482

1452

0.980

610

B₂

1213

1227

1.011

611

B₂

1131

1102

0.974

612

C₄H₄O

Furan

A₁

3336

3161

0.947

613

A₁

3305

3140

0.950

614

A₁

1525

1491

0.978

615

A₁

1433

1384

0.965

616

A₁

1172

1140

0.973

617

A₁

1098

1066

0.971

618

A₁

1024

995

0.972

619

A₁

882

871

0.987

620

A₂

847

838

0.989

621

A₂

717

728

1.015

622

A₂

597

603

1.010

623

B₁

831

863

1.039

624

B₁

753

745

0.989

625

B₁

614

613

0.999

626

B₂

3331

3154

0.947

627

B₂

3294

3129

0.950

628

B₂

1601

1556

0.972

629

B₂

1301

1267

0.974

630

B₂

1221

1180

0.967

631

B₂

1072

1040

0.970

632

B₂

890

873

0.981

633

CH₃CH₂SH

ethanethiol

3159

2966

0.939

634

3174

2980

0.939

635

3154

2967

0.941

636

3103

2872

0.925

637

3081

2872

0.932

638

3144

2930

0.932

639

3106

2902

0.934

640

2737

2580

0.942

641

1530

1453

0.950

642

3073

2875

0.936

643

2738

2591

0.946

644

1517

1453

0.958

645

1443

1385

0.960

646

1525

1462

0.959

647

1518

1452

0.956

648

1337

1309

0.979

649

1131

1097

0.970

650

1504

1437

0.955

651

1441

1377

0.956

652

1011

978

0.967

653

879

870

0.990

654

1341

1269

0.947

655

1300

1246

0.958

656

685

660

0.964

657

308

332

1.079

658

1147

1093

0.953

659

1086

1051

0.968

660

3172

2966

0.935

661

3150

2930

0.930

662

1004

970

0.966

663

890

867

0.974

664

1519

1453

0.956

665

1288

1269

0.985

666

755

735

0.973

667

670

658

0.982

668

1068

1049

0.982

669

804

745

0.926

670

334

319

0.956

671

271

672

239

673

CH₃SCH₃

Dimethyl sulfide

A₁

3183

2997

0.942

674

A₁

3075

2925

0.951

675

A₁

1513

1447

0.956

676

A₁

1408

1337

0.949

677

A₁

1076

1030

0.958

678

A₁

707

695

0.983

679

A₁

267

280

1.048

680

A₂

3165

2970

0.938

681

A₂

1485

1427

0.961

682

A₂

973

946

0.972

683

A₂

179

175

0.977

684

B₁

3157

2970

0.941

685

B₁

1493

1439

0.964

686

B₁

1011

973

0.962

687

B₁

185

183

0.991

688

B₂

3184

2999

0.942

689

B₂

3078

2919

0.948

690

B₂

1505

1442

0.958

691

B₂

1383

1315

0.951

692

B₂

935

903

0.966

693

B₂

761

742

0.975

694

CHCCH₂CH₃

1-Butyne

3508

3332

0.950

695

3164

2988

0.944

696

3084

697

3077

698

2189

2116

0.967

699

1531

1470

0.960

700

1505

1446

0.961

701

1439

1385

0.963

702

1370

1322

0.965

703

1106

1070

0.968

704

1037

1008

0.972

705

855

840

0.982

706

614

634

1.032

707

513

509

0.992

708

199

197

0.987

709

3172

2988

0.942

710

3114

2939

0.944

711

1522

1462

0.960

712

1303

1261

0.968

713

1123

1090

0.970

714

798

782

0.979

715

604

630

1.043

716

355

344

0.967

717

223

213

0.954

718

C₄H₆

Bicyclo[1.1.0]butane

A₁

3296

3131

0.950

719

A₁

3212

3044

0.948

720

A₁

3104

2935

0.945

721

A₁

1556

1501

0.965

722

A₁

1310

1266

0.966

723

A₁

1121

1081

0.964

724

A₁

868

839

0.966

725

A₁

686

657

0.958

726

A₁

421

423

1.004

727

A₂

1202

1172

0.975

728

A₂

1102

1063

0.964

729

A₂

936

909

0.971

730

A₂

867

838

0.967

731

B₁

3283

3120

0.950

732

B₁

1183

1110

0.938

733

B₁

1156

1092

0.945

734

B₁

1020

980

0.961

735

B₁

758

737

0.972

736

B₂

3215

3044

0.947

737

B₂

3109

2969

0.955

738

B₂

1520

1485

0.977

739

B₂

1337

1261

0.944

740

B₂

1124

1081

0.961

741

B₂

967

935

0.967

742

C₄H₅N

Pyrrole

A₁

3713

3531

0.951

743

A₁

3312

3149

0.951

744

A₁

3290

3128

0.951

745

A₁

1517

1472

0.971

746

A₁

1442

1401

0.971

747

A₁

1177

1148

0.975

748

A₁

1109

1075

0.969

749

A₁

1048

1017

0.970

750

A₁

899

882

0.981

751

A₂

850

864

1.016

752

A₂

676

692

1.024

753

A₂

612

614

1.004

754

B₁

816

827

1.013

755

B₁

726

722

0.995

756

B₁

632

621

0.983

757

B₁

461

475

1.030

758

B₂

3306

3143

0.951

759

B₂

3279

3119

0.951

760

B₂

1586

1519

0.957

761

B₂

1476

1424

0.965

762

B₂

1327

1288

0.971

763

B₂

1176

1134

0.965

764

B₂

1080

1049

0.972

765

B₂

878

866

0.986

766

C₃H₆O

2-Propen-1-ol

3857

3675

0.953

767

3279

3102

0.946

768

3207

3022

0.942

769

3186

2995

0.940

770

3076

2934

0.954

771

3029

2866

0.946

772

1723

1654

0.960

773

1537

1453

0.945

774

1490

1414

0.949

775

1432

1384

0.966

776

1326

1320

0.995

777

1287

1293

1.005

778

1235

1191

0.964

779

1174

1132

0.964

780

1059

1110

1.048

781

1029

1038

1.009

782

975

995

1.020

783

952

919

0.966

784

930

885

0.952

785

658

606

0.920

786

338

377

1.117

787

253

277

1.094

788

114

188

1.652

789

CH₃CH₂CHO

Propanal

3170

2981

0.940

790

3092

2904

0.939

791

3054

2895

0.948

792

2950

2809

0.952

793

1785

1743

0.976

794

1526

1460

0.957

795

1479

1416

0.958

796

1446

1390

0.961

797

1426

1376

0.965

798

1388

1335

0.962

799

1127

1093

0.969

800

1016

993

0.977

801

867

848

0.978

802

673

668

0.993

803

256

271

1.059

804

3175

2992

0.942

805

3086

2942

0.953

806

1520

1451

0.955

807

1293

1250

0.967

808

1159

1118

0.964

809

911

892

0.979

810

681

660

0.969

811

230

220

0.955

812

132

135

1.024

813

C₃H₆O

Oxetane

A₁

3124

2959

0.947

814

A₁

3081

2930

0.951

815

A₁

1571

1473

0.938

816

A₁

1520

1461

0.961

817

A₁

1392

1342

0.964

818

A₁

1052

1134

1.078

819

A₁

929

1018

1.096

820

A₁

810

908

1.121

821

A₂

3126

3000

0.960

822

A₂

1249

1283

1.028

823

A₂

1168

1185

1.015

824

A₂

849

986

1.161

825

B₁

3184

3007

0.944

826

B₁

3124

2940

0.941

827

B₁

1209

1225

1.013

828

B₁

1155

1142

0.988

829

B₁

780

836

1.072

830

B₁

59i

-1.529

831

B₂

3073

2966

0.965

832

B₂

1543

1508

0.978

833

B₂

1327

1458

1.099

834

B₂

1281

1363

1.064

835

B₂

1038

1228

1.183

836

B₂

959

936

0.976

837

C₃H₈

Propane

A₁

3146

2977

0.946

838

A₁

3067

2962

0.966

839

A₁

3066

2887

0.942

840

A₁

1538

1476

0.960

841

A₁

1518

1462

0.963

842

A₁

1447

1392

0.962

843

A₁

1195

1158

0.969

844

A₁

888

869

0.979

845

A₁

371

369

0.994

846

A₂

3135

2967

0.946

847

A₂

1517

1451

0.957

848

A₂

1331

1278

0.960

849

A₂

921

940

1.021

850

A₂

225

216

0.961

851

B₁

3145

2973

0.945

852

B₁

3098

2968

0.958

853

B₁

1534

1472

0.960

854

B₁

1234

1192

0.966

855

B₁

761

748

0.983

856

B₁

279

268

0.962

857

B₂

3144

2968

0.944

858

B₂

3064

2887

0.942

859

B₂

1523

1464

0.961

860

B₂

1433

1378

0.962

861

B₂

1387

1338

0.965

862

B₂

1078

1054

0.978

863

B₂

943

922

0.977

864

CH₃CHClCH₃

Propane, 2-chloro-

3180

3005

0.945

865

3160

2955

0.935

866

3131

2927

0.935

867

3079

2878

0.935

868

1532

1472

0.961

869

1519

1454

0.957

870

1448

1390

0.960

871

1317

1270

0.964

872

1206

1163

0.964

873

1101

1065

0.967

874

908

888

0.978

875

632

633

1.002

876

428

418

0.976

877

342

336

0.982

878

276

253

0.918

879

3176

2997

0.944

880

3153

2985

0.947

881

3075

2947

0.958

882

1512

1472

0.973

883

1507

1454

0.965

884

1433

1377

0.961

885

1377

1334

0.968

886

1165

1123

0.964

887

967

972

1.005

888

955

936

0.980

889

326

317

0.971

890

246

276

1.124

891

C₆H₆

Benzene

A_1g

3242

3062

0.944

892

A_1g

1016

992

0.977

893

A_2g

1389

1326

0.955

894

A_2u

687

673

0.980

895

B_1u

3208

3068

0.956

896

B_1u

1020

1010

0.991

897

B_2g

960

995

1.036

898

B_2g

627

703

1.121

899

B_2u

1380

1310

0.949

900

B_2u

1186

1150

0.970

901

E_1g

858

849

0.989

902

E_1u

3233

3063

0.947

903

E_1u

1525

1486

0.974

904

E_1u

1068

1038

0.972

905

E_2g

3217

3047

0.947

906

E_2g

1652

1596

0.966

907

E_2g

1209

1178

0.975

908

E_2g

620

606

0.978

909

E_2u

960

975

1.015

910

E_2u

403

410

1.018

911

CH₃CH₂CH₂CN

Butanenitrile

3158

2977

0.943

912

3093

2895

0.936

913

3082

2888

0.937

914

3072

2883

0.938

915

2291

2263

0.988

916

1534

1472

0.960

917

1521

1457

0.958

918

1498

1438

0.960

919

1444

1393

0.964

920

1409

1346

0.955

921

1322

1334

1.009

922

1130

1100

0.974

923

1064

1053

0.989

924

964

920

0.954

925

890

842

0.946

926

522

551

1.056

927

349

358

1.026

928

164

929

3154

2986

0.947

930

3137

2964

0.945

931

3121

2950

0.945

932

1527

1469

0.962

933

1343

1267

0.943

934

1276

1234

0.967

935

1144

1083

0.947

936

887

871

0.982

937

754

764

1.013

938

372

370

0.996

939

248

940

941

C₃H₆O₃

1,3,5-Trioxane

A₁

3214

3020

0.940

942

A₁

3010

2855

0.949

943

A₁

1546

1477

0.955

944

A₁

1250

1168

0.935

945

A₁

985

970

0.985

946

A₁

756

749

0.991

947

A₁

466

476

1.022

948

A₂

1412

949

A₂

1260

1255

0.996

950

A₂

971

951

3211

3020

0.940

952

2995

2855

0.953

953

1528

1477

0.967

954

1454

1412

0.971

955

1340

1309

0.977

956

1202

1168

0.972

957

1088

1068

0.982

958

953

935

0.981

959

526

524

0.997

960

296

307

1.039

961

CH₃CH(CH₃)CH₃

Isobutane

A₁

3139

2965

0.945

100

962

A₁

3064

2904

0.948

100

963

A₁

3048

2880

0.945

100

964

A₁

1539

1477

0.960

100

965

A₁

1453

1394

0.960

100

966

A₁

1230

1177

0.957

100

967

A₁

810

797

0.983

100

968

A₁

439

426

0.971

100

969

A₂

3139

100

970

A₂

1507

100

971

A₂

967

100

972

A₂

211

198

0.939

100

973

3143

2962

0.943

100

974

3130

2951

0.943

100

975

3057

2887

0.944

100

976

1532

1468

0.958

100

977

1514

1459

0.964

100

978

1426

1371

0.962

100

979

1378

1330

0.965

100

980

1210

1166

0.964

100

981

990

961

0.971

100

982

936

918

0.981

100

983

366

367

1.002

100

984

262

280

1.069

100

985

C₆H₅CHO

benzaldehyde

3246

3099

0.955

101

986

3240

3081

0.951

101

987

3230

3081

0.954

101

988

3219

3043

0.945

101

989

3207

3034

0.946

101

990

2961

2806

0.948

101

991

1751

1728

0.987

101

992

1658

1614

0.974

101

993

1640

1603

0.977

101

994

1537

1492

0.971

101

995

1498

1460

0.975

101

996

1434

1387

0.967

101

997

1391

1314

0.945

101

998

1350

1276

0.946

101

999

1239

1202

0.970

101

1000

1201

1168

0.972

101

1001

1195

1158

0.969

101

1002

1110

1074

0.968

101

1003

1050

1026

0.977

101

1004

1018

996

0.979

101

1005

842

825

0.980

101

1006

660

649

0.984

101

1007

628

617

0.982

101

1008

443

437

0.987

101

1009

219

224

1.024

101

1010

1017

1003

0.987

101

1011

976

996

1.021

101

1012

968

978

1.010

101

1013

924

918

0.993

101

1014

860

852

0.991

101

1015

744

740

0.994

101

1016

628

688

1.096

101

1017

440

450

1.022

101

1018

405

400

0.987

101

1019

226

217

0.959

101

1020

112

111

0.991

101

1021

C₈H₈

cubane

A_1g

3171

2995

0.945

102

1022

A_1g

1024

1002

0.979

102

1023

A_2u

3134

2978

0.950

102

1024

A_2u

1025

839

0.819

102

1025

E_g

1130

1083

0.958

102

1026

E_g

925

912

0.985

102

1027

E_u

1163

1151

0.990

102

1028

E_u

610

617

1.012

102

1029

T_1g

1170

1130

0.966

102

1030

T_1u

3153

2978

0.945

102

1031

T_1u

1284

1230

0.958

102

1032

T_1u

872

853

0.978

102

1033

T_2g

3145

2970

0.944

102

1034

T_2g

1230

1182

0.961

102

1035

T_2g

839

821

0.979

102

1036

T_2g

671

665

0.991

102

1037

T_2u

1081

1036

0.958

102

1038

T_2u

845

829

0.981

102

1039

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.

700

600

500

400

300

200

100

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