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

B3PW91/aug-cc-pVTZ

Scale factor	How many	Source
Molecules	Vibrations
0.965 ± 0.018	123	1127	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.965 ± 0.018

123

1127

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4413	4161	0.943	1	1
LiH	Lithium Hydride	1	Σ	1404	1360	0.969	2	2
Na₂	Sodium diatomic	1	Σ_g	157	158	1.002	3	3
BH	Boron monohydride	1	Σ	2325	2269	0.976	4	4
CN	Cyano radical	1	Σ	2163	2042	0.944	5	5
N₂	Nitrogen diatomic	1	Σ_g	2458	2330	0.948	6	6
		1	Σ_g	1842	1733	0.941	6	7
PN	Phosphorus mononitride	1	Σ	1411	1323	0.938	7	8
OH	Hydroxyl radical	1	Σ	3728	3570	0.957	8	9
CO	Carbon monoxide	1	Σ	2215	2143	0.967	9	10
SiO	Silicon monoxide	1	Σ	1254	1230	0.981	10	11
HS	Mercapto radical	1	Σ	2689	2599	0.967	11	12
CS	carbon monosulfide	1	Σ	1315	1272	0.968	12	13
SO	Sulfur monoxide	1	Σ	1170	1138	0.972	13	14
		1	Σ	1167	1054	0.903	13	15
SiS	silicon monosulfide	1	Σ	752	744	0.990	14	16
HF	Hydrogen fluoride	1	Σ	4111	3961	0.964	15	17
CF	Fluoromethylidyne	1	Σ	1314	1286	0.979	16	18
F₂	Fluorine diatomic	1	Σ_g	1076	894	0.831	17	19
AlF	Aluminum monofluoride	1	Σ	765	793	1.036	18	20
HCl	Hydrogen chloride	1	Σ	2971	2886	0.972	19	21
ClO	Monochlorine monoxide	1	Σ	883	843	0.955	20	22
ClF	Chlorine monofluoride	1	Σ	811	773	0.954	21	23
NaCl	Sodium Chloride	1	Σ	353	361	1.023	22	24
Cl₂	Chlorine diatomic	1	Σ_g	561	554	0.988	23	25
HCN	Hydrogen cyanide	1	Σ	3446	3312	0.961	24	26
		2	Σ	2204	2089	0.948	24	27
		3	Π	763	712	0.933	24	28
HNC	hydrogen isocyanide	1	Σ	3816	3653	0.957	25	29
		2	Σ	2108	2029	0.962	25	30
		3	Π	481	477	0.992	25	31
HCP	Phosphaethyne	1	Σ	3351	3217	0.960	26	32
		2	Σ	1348	1278	0.948	26	33
		3	Π	715	674	0.943	26	34
H₂O	Water	1	A₁	3829	3657	0.955	27	35
		2	A₁	1630	1595	0.979	27	36
		3	B₂	3934	3756	0.955	27	37
HNO	Nitrosyl hydride	1	A'	2872	2684	0.935	28	38
		2	A'	1692	1565	0.925	28	39
		3	A'	1564	1501	0.960	28	40
CO₂	Carbon dioxide	1	Σ_g	1379	1333	0.967	29	41
		2	Σ_u	2427	2349	0.968	29	42
		3	Π_u	678	667	0.984	29	43
N₂O	Nitrous oxide	1	Σ	2376	2224	0.936	30	44
		2	Σ	1353	1285	0.950	30	45
		3	Π	628	589	0.937	30	46
H₂S	Hydrogen sulfide	1	A₁	2703	2615	0.967	31	47
		2	A₁	1198	1183	0.987	31	48
		3	B₂	2718	2626	0.966	31	49
HBS	hydrogen boron sulfide	1	Σ	2825	2736	0.968	32	50
		2	Σ	1192	1172	0.983	32	51
OCS	Carbonyl sulfide	1	Σ	2132	2062	0.967	33	52
		2	Σ	888	859	0.968	33	53
		3	Π	531	520	0.979	33	54
SO₂	Sulfur dioxide	1	A₁	1176	1151	0.979	34	55
		2	A₁	519	518	0.998	34	56
		3	B₂	1361	1362	1.000	34	57
SSO	Disulfur monoxide	1	A'	1194	1166	0.977	35	58
		2	A'	697	679	0.975	35	59
		3	A'	382	380	0.995	35	60
HOF	Hypofluorous acid	1	A'	3750	3578	0.954	36	61
		2	A'	1424	1362	0.957	36	62
		3	A'	1013	893	0.882	36	63
CF₂	Difluoromethylene	1	A₁	1237	1225	0.990	37	64
		2	A₁	673	667	0.991	37	65
		3	B₂	1126	1114	0.990	37	66
FNO	Nitrosyl fluoride	1	A'	1957	1844	0.942	38	67
		2	A'	798	766	0.960	38	68
		3	A'	537	520	0.968	38	69
F₂O	Difluorine monoxide	1	A₁	1044	928	0.889	39	70
		2	A₁	494	461	0.933	39	71
		3	B₂	917	831	0.906	39	72
HOCl	hypochlorous acid	1	A'	3794	3609	0.951	40	73
		2	A'	1268	1239	0.977	40	74
		3	A'	765	724	0.947	40	75
ClCN	chlorocyanogen	1	Σ	2317	2216	0.956	41	76
		2	Σ	758	744	0.981	41	77
		3	Π	410	378	0.923	41	78
ClNO	Nitrosyl chloride	1	A'	1927	1800	0.934	42	79
		2	A'	625	596	0.953	42	80
		3	A'	345	332	0.962	42	81
OClO	Chlorine dioxide	1	A₁	971	946	0.974	43	82
		2	A₁	449	448	0.997	43	83
		3	B₂	1111	1110	1.000	43	84
C₂H₂	Acetylene	1	Σ_g	3520	3374	0.959	44	85
		2	Σ_g	2070	1974	0.953	44	86
		3	Σ_u	3414	3289	0.963	44	87
		4	Π_g	665	612	0.921	44	88
		5	Π_u	771	730	0.947	44	89
NH₃	Ammonia	1	A₁	3487	3337	0.957	45	90
		2	A₁	1029	950	0.923	45	91
		3	E	3612	3444	0.953	45	92
		4	E	1660	1627	0.980	45	93
PH₃	Phosphine	1	A₁	2398	2323	0.969	46	94
		2	A₁	1001	992	0.991	46	95
		3	E	2410	2328	0.966	46	96
		4	E	1128	1118	0.991	46	97
H₂CO	Formaldehyde	1	A₁	2888	2782	0.963	47	98
		2	A₁	1830	1746	0.954	47	99
		3	A₁	1526	1500	0.983	47	100
		4	B₁	1196	1167	0.976	47	101
		5	B₂	2944	2843	0.966	47	102
		6	B₂	1260	1249	0.991	47	103
H₂O₂	Hydrogen peroxide	1	A	3785	3599	0.951	48	104
		2	A	1446	1402	0.970	48	105
		3	A	980	877	0.895	48	106
		4	A	390	371	0.951	48	107
		5	B	3784	3608	0.953	48	108
		6	B	1340	1266	0.945	48	109
H₂CS	Thioformaldehyde	1	A₁	3066	2971	0.969	49	110
		2	A₁	1487	1456	0.979	49	111
		3	A₁	1102	1059	0.961	49	112
		4	B₁	1028	990	0.963	49	113
		5	B₂	3149	3025	0.961	49	114
		6	B₂	1000	991	0.991	49	115
CF₂O	Carbonic difluoride	1	A₁	1977	1928	0.975	50	116
		2	A₁	978	965	0.987	50	117
		3	A₁	581	584	1.005	50	118
		4	B₁	783	774	0.988	50	119
		5	B₂	1245	1249	1.003	50	120
		6	B₂	620	626	1.009	50	121
BF₃	Borane, trifluoro-	1	A₁'	889	888	0.999	51	122
		2	A₂"	682	691	1.013	51	123
		3	E'	1457	1449	0.995	51	124
		4	E'	473	480	1.014	51	125
NF₃	Nitrogen trifluoride	1	A₁	1066	1032	0.968	52	126
		2	A₁	665	647	0.974	52	127
		3	E	912	907	0.995	52	128
		4	E	499	492	0.985	52	129
AlF₃	Aluminum trifluoride	1	A₁'	684	690	1.009	53	130
		2	A₂"	291	297	1.021	53	131
		3	E'	944	935	0.990	53	132
		4	E'	242	263	1.087	53	133
PF₃	Phosphorus trifluoride	1	A₁	871	892	1.024	54	134
		2	A₁	466	487	1.045	54	135
		3	E	838	860	1.027	54	136
		4	E	332	344	1.036	54	137
ClNO₂	Nitryl chloride	1	A₁	1364	1267	0.929	55	138
		2	A₁	815	793	0.973	55	139
		3	A₁	386	364	0.943	55	140
		4	B₁	686	652	0.950	55	141
		5	B₂	1801	1684	0.935	55	142
		6	B₂	418	408	0.977	55	143
ClF₃	Chlorine trifluoride	1	A₁	770	752	0.977	56	144
		2	A₁	537	529	0.984	56	145
		3	A₁	314	328	1.045	56	146
		4	B₁	330	328	0.993	56	147
		5	B₂	708	702	0.992	56	148
		6	B₂	421	442	1.050	56	149
CCl₂O	Phosgene	1	A₁	1880	1827	0.972	57	150
		2	A₁	573	567	0.989	57	151
		3	A₁	301	285	0.947	57	152
		4	B₁	594	580	0.977	57	153
		5	B₂	836	849	1.016	57	154
		6	B₂	442	440	0.995	57	155
PCl₃	Phosphorus trichloride	1	A₁	508	504	0.991	58	156
		2	A₁	252	252	1.000	58	157
		3	E	492	482	0.980	58	158
		4	E	181	198	1.095	58	159
CH₄	Methane	1	A₁	3034	2917	0.961	59	160
		2	E	1551	1534	0.989	59	161
		3	T₂	3149	3019	0.959	59	162
		4	T₂	1327	1306	0.984	59	163
CH₂NH	Methanimine	1	A'	3453	3263	0.945	60	164
		2	A'	3118	3024	0.970	60	165
		3	A'	3021	2914	0.965	60	166
		4	A'	1718	1638	0.953	60	167
		5	A'	1484	1452	0.978	60	168
		6	A'	1363	1344	0.986	60	169
		7	A'	1068	1058	0.991	60	170
		8	A"	1163	1127	0.969	60	171
		9	A"	1096	1061	0.967	60	172
NH₂OH	hydroxylamine	1	A'	3837	3650	0.951	61	173
		2	A'	3458	3294	0.953	61	174
		3	A'	1667	1605	0.963	61	175
		4	A'	1400	1353	0.967	61	176
		5	A'	1145	1115	0.974	61	177
		6	A'	953	895	0.939	61	178
		7	A"	3539	3359	0.949	61	179
		8	A"	1336	1295	0.969	61	180
		9	A"	421	386	0.918	61	181
CH₂CO	Ketene	1	A₁	3188	3070	0.963	62	182
		2	A₁	2232	2152	0.964	62	183
		3	A₁	1403	1388	0.989	62	184
		4	A₁	1174	1118	0.952	62	185
		5	B₁	589	588	0.999	62	186
		6	B₁	548	528	0.963	62	187
		7	B₂	3284	3166	0.964	62	188
		8	B₂	980	977	0.996	62	189
		9	B₂	442	433	0.980	62	190
HCOOH	Formic acid	1	A'	3746	3570	0.953	63	191
		2	A'	3054	2943	0.964	63	192
		3	A'	1828	1770	0.968	63	193
		4	A'	1399	1387	0.992	63	194
		5	A'	1304	1229	0.942	63	195
		6	A'	1133	1105	0.975	63	196
		7	A'	630	625	0.992	63	197
		8	A"	1053	1033	0.981	63	198
		9	A"	680	638	0.938	63	199
HNO₃	Nitric acid	1	A'	3740	3550	0.949	64	200
		2	A'	1782	1708	0.958	64	201
		3	A'	1367	1331	0.973	64	202
		4	A'	1328	1325	0.997	64	203
		5	A'	922	879	0.953	64	204
		6	A'	668	647	0.968	64	205
		7	A'	595	579	0.973	64	206
		8	A"	799	762	0.954	64	207
		9	A"	497	456	0.918	64	208
CH₃F	Methyl fluoride	1	A₁	3033	2930	0.966	65	209
		2	A₁	1477	1464	0.991	65	210
		3	A₁	1071	1049	0.979	65	211
		4	E	3118	3006	0.964	65	212
		5	E	1488	1467	0.986	65	213
		6	E	1192	1182	0.992	65	214
CH₂F₂	Methane, difluoro-	1	A₁	3050	2948	0.967	66	215
		2	A₁	1524	1508	0.989	66	216
		3	A₁	1123	1111	0.990	66	217
		4	A₁	528	529	1.000	66	218
		5	A₂	1268	1262	0.995	66	219
		6	B₁	3120	3014	0.966	66	220
		7	B₁	1179	1178	1.000	66	221
		8	B₂	1448	1435	0.991	66	222
		9	B₂	1092	1090	0.998	66	223
CHF₃	Methane, trifluoro-	1	A₁	3122	3036	0.973	67	224
		2	A₁	1142	1117	0.978	67	225
		3	A₁	698	700	1.003	67	226
		4	E	1383	1372	0.992	67	227
		5	E	1152	1152	1.000	67	228
		6	E	504	507	1.006	67	229
SiH₃F	monofluorosilane	1	A₁	2242	2206	0.984	68	230
		2	A₁	975	990	1.015	68	231
		3	A₁	857	872	1.017	68	232
		4	E	2252	2196	0.975	68	233
		5	E	952	956	1.004	68	234
		6	E	719	728	1.013	68	235
CH₃Cl	Methyl chloride	1	A₁	3074	2966	0.965	69	236
		2	A₁	1372	1355	0.988	69	237
		3	A₁	738	732	0.992	69	238
		4	E	3174	3042	0.958	69	239
		5	E	1475	1455	0.986	69	240
		6	E	1026	1015	0.989	69	241
SiH₃Cl	chlorosilane	1	A₁	2238	2201	0.983	70	242
		2	A₁	935	949	1.015	70	243
		3	A₁	541	551	1.019	70	244
		4	E	2254	2195	0.974	70	245
		5	E	943	954	1.012	70	246
		6	E	652	664	1.019	70	247
CH₂Cl₂	Methylene chloride	1	A₁	3120	2999	0.961	71	248
		2	A₁	1455	1467	1.008	71	249
		3	A₁	718	717	0.999	71	250
		4	A₁	281	282	1.003	71	251
		5	A₂	1173	1153	0.983	71	252
		6	B₁	3197	3040	0.951	71	253
		7	B₁	901	898	0.996	71	254
		8	B₂	1283	1268	0.989	71	255
		9	B₂	748	758	1.014	71	256
SiH₂Cl₂	dichlorosilane	1	A₁	2257	2224	0.985	72	257
		2	A₁	941	954	1.014	72	258
		3	A₁	519	527	1.016	72	259
		4	A₁	182	188	1.031	72	260
		5	A₂	701	710	1.013	72	261
		6	B₁	2274	2237	0.984	72	262
		7	B₁	588	602	1.024	72	263
		8	B₂	861	876	1.018	72	264
		9	B₂	578	590	1.020	72	265
CHCl₃	Chloroform	1	A₁	3173	3034	0.956	73	266
		2	A₁	675	680	1.007	73	267
		3	A₁	367	366	0.997	73	268
		4	E	1232	1220	0.990	73	269
		5	E	755	774	1.025	73	270
		6	E	258	260	1.008	73	271
CF₂Cl₂	difluorodichloromethane	1	A₁	1102	1101	0.999	74	272
		2	A₁	669	667	0.997	74	273
		3	A₁	452	458	1.014	74	274
		4	A₁	257	262	1.018	74	275
		5	A₂	319	322	1.011	74	276
		6	B₁	880	902	1.025	74	277
		7	B₁	432	437	1.012	74	278
		8	B₂	1167	1159	0.993	74	279
		9	B₂	434	446	1.027	74	280
SiHCl₃	Trichlorosilane	1	A₁	2295	2261	0.985	75	281
		2	A₁	487	499	1.025	75	282
		3	A₁	246	254	1.032	75	283
		4	E	790	811	1.027	75	284
		5	E	590	600	1.016	75	285
		6	E	169	176	1.039	75	286
C₂H₄	Ethylene	1	A_g	3146	3026	0.962	76	287
		2	A_g	1692	1623	0.959	76	288
		3	A_g	1377	1342	0.975	76	289
		4	A_u	1057	1023	0.968	76	290
		5	B_1u	3131	2989	0.955	76	291
		6	B_1u	1467	1444	0.984	76	292
		7	B_2g	981	940	0.958	76	293
		8	B_2u	3233	3105	0.960	76	294
		9	B_2u	826	826	1.000	76	295
		10	B_3g	3205	3086	0.963	76	296
		11	B_3g	1237	1217	0.984	76	297
		12	B_3u	976	949	0.973	76	298
N₂H₄	Hydrazine	1	A	3579	3398	0.950	77	299
		2	A	3483	3329	0.956	77	300
		3	A	1685	1642	0.975	77	301
		4	A	1329	1275	0.959	77	302
		5	A	1131	1076	0.951	77	303
		6	A	800	780	0.975	77	304
		7	A	451	377	0.835	77	305
		8	B	3584	3350	0.935	77	306
		9	B	3475	3314	0.954	77	307
		10	B	1673	1628	0.973	77	308
		11	B	1299	1275	0.982	77	309
		12	B	967	966	0.999	77	310
CH₃CN	Acetonitrile	1	A₁	3056	2954	0.967	78	311
		2	A₁	2371	2267	0.956	78	312
		3	A₁	1400	1385	0.989	78	313
		4	A₁	940	920	0.979	78	314
		5	E	3133	3009	0.960	78	315
		6	E	1465	1448	0.989	78	316
		7	E	1053	1041	0.989	78	317
		8	E	384	362	0.943	78	318
CH₃OH	Methyl alcohol	1	A'	3861	3681	0.953	79	319
		2	A'	3118	3000	0.962	79	320
		3	A'	2997	2844	0.949	79	321
		4	A'	1503	1477	0.983	79	322
		5	A'	1471	1455	0.989	79	323
		6	A'	1366	1345	0.985	79	324
		7	A'	1088	1060	0.974	79	325
		8	A'	1053	1033	0.981	79	326
		9	A"	3049	2960	0.971	79	327
		10	A"	1491	1477	0.990	79	328
		11	A"	1170	1165	0.996	79	329
		12	A"	291	200	0.686	79	330
CHONH₂	formamide	1	A'	3736	3564	0.954	80	331
		2	A'	3596	3439	0.956	80	332
		3	A'	2946	2854	0.969	80	333
		4	A'	1805	1754	0.972	80	334
		5	A'	1614	1577	0.977	80	335
		6	A'	1414	1390	0.983	80	336
		7	A'	1273	1258	0.988	80	337
		8	A'	1054	1046	0.992	80	338
		9	A'	565	581	1.028	80	339
		10	A"	1042	1021	0.980	80	340
		11	A"	644	603	0.937	80	341
		12	A"	253	289	1.142	80	342
CH₃SH	Methanethiol	1	A'	3147	3000	0.953	81	343
		2	A'	3058	2931	0.958	81	344
		3	A'	2694	2597	0.964	81	345
		4	A'	1479	1475	0.997	81	346
		5	A'	1349	1335	0.990	81	347
		6	A'	1091	1074	0.984	81	348
		7	A'	798	803	1.006	81	349
		8	A'	715	708	0.990	81	350
		9	A"	3147	3000	0.953	81	351
		10	A"	1467	1430	0.975	81	352
		11	A"	970	976	1.006	81	353
CH₂CHF	Ethene, fluoro-	1	A'	3269	3115	0.953	82	354
		2	A'	3200	3080	0.962	82	355
		3	A'	3170	3052	0.963	82	356
		4	A'	1714	1654	0.965	82	357
		5	A'	1407	1380	0.981	82	358
		6	A'	1331	1306	0.982	82	359
		7	A'	1176	1156	0.983	82	360
		8	A'	941	929	0.987	82	361
		9	A'	486	483	0.994	82	362
		10	A"	969	940	0.970	82	363
		11	A"	893	863	0.966	82	364
		12	A"	732	711	0.971	82	365
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3202	3070	0.959	83	366
		2	A₁	1779	1728	0.971	83	367
		3	A₁	1404	1360	0.968	83	368
		4	A₁	948	926	0.977	83	369
		5	A₁	553	550	0.994	83	370
		6	A₂	719	714	0.992	83	371
		7	B₁	825	803	0.974	83	372
		8	B₁	640	611	0.955	83	373
		9	B₂	3304	3154	0.955	83	374
		10	B₂	1314	1302	0.991	83	375
		11	B₂	960	955	0.995	83	376
		12	B₂	441	438	0.994	83	377
C₂H₃Cl	Ethene, chloro-	1	A'	3251	3121	0.960	84	378
		2	A'	3211	3086	0.961	84	379
		3	A'	3157	3030	0.960	84	380
		4	A'	1671	1608	0.962	84	381
		5	A'	1401	1368	0.977	84	382
		6	A'	1299	1279	0.985	84	383
		7	A'	1038	1030	0.993	84	384
		8	A'	719	720	1.001	84	385
		9	A'	397	395	0.994	84	386
		10	A"	978	941	0.963	84	387
		11	A"	930	896	0.964	84	388
		12	A"	639	620	0.970	84	389
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3174	3035	0.956	85	390
		2	A₁	1669	1627	0.975	85	391
		3	A₁	1396	1400	1.003	85	392
		4	A₁	609	603	0.991	85	393
		5	A₁	298	299	1.003	85	394
		6	A₂	694	686	0.989	85	395
		7	B₁	895	875	0.978	85	396
		8	B₁	480	460	0.959	85	397
		9	B₂	3272	3130	0.957	85	398
		10	B₂	1095	1095	1.000	85	399
		11	B₂	783	800	1.022	85	400
		12	B₂	375	372	0.993	85	401
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3228	3077	0.953	86	402
		2	A₁	1658	1587	0.957	86	403
		3	A₁	1207	1179	0.977	86	404
		4	A₁	726	711	0.979	86	405
		5	A₁	164	173	1.056	86	406
		6	A₂	906	876	0.967	86	407
		7	A₂	424	406	0.958	86	408
		8	B₁	711	697	0.981	86	409
		9	B₂	3207	3072	0.958	86	410
		10	B₂	1313	1303	0.992	86	411
		11	B₂	863	857	0.993	86	412
		12	B₂	579	571	0.987	86	413
CH₃CCH	propyne	1	A₁	3474	3334	0.960	87	414
		2	A₁	3037	2918	0.961	87	415
		3	A₁	2230	2124	0.952	87	416
		4	A₁	1403	1382	0.985	87	417
		5	A₁	953	931	0.977	87	418
		6	E	3103	3008	0.969	87	419
		7	E	1469	1452	0.989	87	420
		8	E	1048	1053	1.005	87	421
		9	E	671	633	0.943	87	422
		10	E	348	328	0.942	87	423
CH₃NH₂	methyl amine	1	A'	3522	3361	0.954	88	424
		2	A'	3067	2961	0.965	88	425
		3	A'	2976	2820	0.948	88	426
		4	A'	1657	1623	0.980	88	427
		5	A'	1492	1473	0.988	88	428
		6	A'	1450	1430	0.986	88	429
		7	A'	1165	1130	0.970	88	430
		8	A'	1073	1044	0.973	88	431
		9	A'	820	780	0.951	88	432
		10	A"	3601	3427	0.952	88	433
		11	A"	3105	2985	0.961	88	434
		12	A"	1511	1485	0.983	88	435
		13	A"	1341	1335	0.995	88	436
		14	A"	970			88	437
		15	A"	294	268	0.913	88	438
C₃H₃N	acrylonitrile	1	A'	3256	3125	0.960	89	439
		2	A'	3178	3078	0.968	89	440
		3	A'	3161	3042	0.962	89	441
		4	A'	2341	2239	0.956	89	442
		5	A'	1682	1615	0.960	89	443
		6	A'	1442	1416	0.982	89	444
		7	A'	1315	1282	0.975	89	445
		8	A'	1108	1096	0.989	89	446
		9	A'	887	869	0.980	89	447
		10	A'	581	570	0.980	89	448
		11	A'	237	242	1.020	89	449
		12	A"	1005	972	0.967	89	450
		13	A"	992	954	0.961	89	451
		14	A"	713	683	0.958	89	452
		15	A"	351	362	1.033	89	453
CH₃PH₂	Methyl phosphine	1	A'	3141	3000	0.955	90	454
		2	A'	3050	2938	0.963	90	455
		3	A'	2383	2297	0.964	90	456
		4	A'	1464	1450	0.990	90	457
		5	A'	1315	1238	0.942	90	458
		6	A'	1106	1086	0.982	90	459
		7	A'	985	977	0.992	90	460
		8	A'	737	740	1.005	90	461
		9	A'	679	677	0.997	90	462
		10	A"	3129	2992	0.956	90	463
		11	A"	2391	2312	0.967	90	464
		12	A"	1469	1450	0.987	90	465
		13	A"	1030	1017	0.987	90	466
		15	A"	228	207	0.906	90	467
CH₃CHO	Acetaldehyde	1	A'	3151	3014	0.956	91	468
		2	A'	3031	2923	0.964	91	469
		3	A'	2877	2716	0.944	91	470
		4	A'	1821	1743	0.957	91	471
		5	A'	1451	1433	0.988	91	472
		6	A'	1418	1395	0.984	91	473
		7	A'	1368	1352	0.988	91	474
		8	A'	1128	1114	0.987	91	475
		9	A'	890	867	0.974	91	476
		10	A'	507	509	1.003	91	477
		11	A"	3092	2964	0.959	91	478
		12	A"	1460	1431	0.980	91	479
		13	A"	1131	1102	0.975	91	480
		14	A"	768	764	0.995	91	481
		15	A"	158	150	0.952	91	482
C₂H₄O	Ethylene oxide	1	A₁	3097	3006	0.971	92	483
		2	A₁	1536	1467	0.955	92	484
		3	A₁	1313	1267	0.965	92	485
		4	A₁	1151	1146	0.995	92	486
		5	A₁	912	857	0.939	92	487
		6	A₂	3173	3063	0.965	92	488
		7	A₂	1171	1050	0.897	92	489
		8	A₂	1049	1020	0.972	92	490
		9	B₁	3188	3065	0.962	92	491
		10	B₁	1172	1146	0.978	92	492
		11	B₁	818	797	0.975	92	493
		12	B₂	3090	3006	0.973	92	494
		13	B₂	1497	1459	0.974	92	495
		14	B₂	1162	1159	0.998	92	496
		15	B₂	877	824	0.940	92	497
CH₃ONO	Methyl nitrite	1	A'	3172	3037	0.957	93	498
		2	A'	3050	2950	0.967	93	499
		3	A'	1701	1613	0.948	93	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4413

4161

0.943

LiH

Lithium Hydride

1404

1360

0.969

Na₂

Sodium diatomic

Σ_g

157

158

1.002

Boron monohydride

2325

2269

0.976

Cyano radical

2163

2042

0.944

N₂

Nitrogen diatomic

Σ_g

2458

2330

0.948

Σ_g

1842

1733

0.941

Phosphorus mononitride

1411

1323

0.938

Hydroxyl radical

3728

3570

0.957

Carbon monoxide

2215

2143

0.967

SiO

Silicon monoxide

1254

1230

0.981

Mercapto radical

2689

2599

0.967

carbon monosulfide

1315

1272

0.968

Sulfur monoxide

1170

1138

0.972

1167

1054

0.903

SiS

silicon monosulfide

752

744

0.990

Hydrogen fluoride

4111

3961

0.964

Fluoromethylidyne

1314

1286

0.979

F₂

Fluorine diatomic

Σ_g

1076

894

0.831

AlF

Aluminum monofluoride

765

793

1.036

HCl

Hydrogen chloride

2971

2886

0.972

ClO

Monochlorine monoxide

883

843

0.955

ClF

Chlorine monofluoride

811

773

0.954

NaCl

Sodium Chloride

353

361

1.023

Cl₂

Chlorine diatomic

Σ_g

561

554

0.988

HCN

Hydrogen cyanide

3446

3312

0.961

2204

2089

0.948

763

712

0.933

HNC

hydrogen isocyanide

3816

3653

0.957

2108

2029

0.962

481

477

0.992

HCP

Phosphaethyne

3351

3217

0.960

1348

1278

0.948

715

674

0.943

H₂O

Water

A₁

3829

3657

0.955

A₁

1630

1595

0.979

B₂

3934

3756

0.955

HNO

Nitrosyl hydride

2872

2684

0.935

1692

1565

0.925

1564

1501

0.960

CO₂

Carbon dioxide

Σ_g

1379

1333

0.967

Σ_u

2427

2349

0.968

Π_u

678

667

0.984

N₂O

Nitrous oxide

2376

2224

0.936

1353

1285

0.950

628

589

0.937

H₂S

Hydrogen sulfide

A₁

2703

2615

0.967

A₁

1198

1183

0.987

B₂

2718

2626

0.966

HBS

hydrogen boron sulfide

2825

2736

0.968

1192

1172

0.983

OCS

Carbonyl sulfide

2132

2062

0.967

888

859

0.968

531

520

0.979

SO₂

Sulfur dioxide

A₁

1176

1151

0.979

A₁

519

518

0.998

B₂

1361

1362

1.000

SSO

Disulfur monoxide

1194

1166

0.977

697

679

0.975

382

380

0.995

HOF

Hypofluorous acid

3750

3578

0.954

1424

1362

0.957

1013

893

0.882

CF₂

Difluoromethylene

A₁

1237

1225

0.990

A₁

673

667

0.991

B₂

1126

1114

0.990

FNO

Nitrosyl fluoride

1957

1844

0.942

798

766

0.960

537

520

0.968

F₂O

Difluorine monoxide

A₁

1044

928

0.889

A₁

494

461

0.933

B₂

917

831

0.906

HOCl

hypochlorous acid

3794

3609

0.951

1268

1239

0.977

765

724

0.947

ClCN

chlorocyanogen

2317

2216

0.956

758

744

0.981

410

378

0.923

ClNO

Nitrosyl chloride

1927

1800

0.934

625

596

0.953

345

332

0.962

OClO

Chlorine dioxide

A₁

971

946

0.974

A₁

449

448

0.997

B₂

1111

1110

1.000

C₂H₂

Acetylene

Σ_g

3520

3374

0.959

Σ_g

2070

1974

0.953

Σ_u

3414

3289

0.963

Π_g

665

612

0.921

Π_u

771

730

0.947

NH₃

Ammonia

A₁

3487

3337

0.957

A₁

1029

950

0.923

3612

3444

0.953

1660

1627

0.980

PH₃

Phosphine

A₁

2398

2323

0.969

A₁

1001

992

0.991

2410

2328

0.966

1128

1118

0.991

H₂CO

Formaldehyde

A₁

2888

2782

0.963

A₁

1830

1746

0.954

A₁

1526

1500

0.983

100

B₁

1196

1167

0.976

101

B₂

2944

2843

0.966

102

B₂

1260

1249

0.991

103

H₂O₂

Hydrogen peroxide

3785

3599

0.951

104

1446

1402

0.970

105

980

877

0.895

106

390

371

0.951

107

3784

3608

0.953

108

1340

1266

0.945

109

H₂CS

Thioformaldehyde

A₁

3066

2971

0.969

110

A₁

1487

1456

0.979

111

A₁

1102

1059

0.961

112

B₁

1028

990

0.963

113

B₂

3149

3025

0.961

114

B₂

1000

991

0.991

115

CF₂O

Carbonic difluoride

A₁

1977

1928

0.975

116

A₁

978

965

0.987

117

A₁

581

584

1.005

118

B₁

783

774

0.988

119

B₂

1245

1249

1.003

120

B₂

620

626

1.009

121

BF₃

Borane, trifluoro-

A₁'

889

888

0.999

122

A₂"

682

691

1.013

123

1457

1449

0.995

124

473

480

1.014

125

NF₃

Nitrogen trifluoride

A₁

1066

1032

0.968

126

A₁

665

647

0.974

127

912

907

0.995

128

499

492

0.985

129

AlF₃

Aluminum trifluoride

A₁'

684

690

1.009

130

A₂"

291

297

1.021

131

944

935

0.990

132

242

263

1.087

133

PF₃

Phosphorus trifluoride

A₁

871

892

1.024

134

A₁

466

487

1.045

135

838

860

1.027

136

332

344

1.036

137

ClNO₂

Nitryl chloride

A₁

1364

1267

0.929

138

A₁

815

793

0.973

139

A₁

386

364

0.943

140

B₁

686

652

0.950

141

B₂

1801

1684

0.935

142

B₂

418

408

0.977

143

ClF₃

Chlorine trifluoride

A₁

770

752

0.977

144

A₁

537

529

0.984

145

A₁

314

328

1.045

146

B₁

330

328

0.993

147

B₂

708

702

0.992

148

B₂

421

442

1.050

149

CCl₂O

Phosgene

A₁

1880

1827

0.972

150

A₁

573

567

0.989

151

A₁

301

285

0.947

152

B₁

594

580

0.977

153

B₂

836

849

1.016

154

B₂

442

440

0.995

155

PCl₃

Phosphorus trichloride

A₁

508

504

0.991

156

A₁

252

1.000

157

492

482

0.980

158

181

198

1.095

159

CH₄

Methane

A₁

3034

2917

0.961

160

1551

1534

0.989

161

T₂

3149

3019

0.959

162

T₂

1327

1306

0.984

163

CH₂NH

Methanimine

3453

3263

0.945

164

3118

3024

0.970

165

3021

2914

0.965

166

1718

1638

0.953

167

1484

1452

0.978

168

1363

1344

0.986

169

1068

1058

0.991

170

1163

1127

0.969

171

1096

1061

0.967

172

NH₂OH

hydroxylamine

3837

3650

0.951

173

3458

3294

0.953

174

1667

1605

0.963

175

1400

1353

0.967

176

1145

1115

0.974

177

953

895

0.939

178

3539

3359

0.949

179

1336

1295

0.969

180

421

386

0.918

181

CH₂CO

Ketene

A₁

3188

3070

0.963

182

A₁

2232

2152

0.964

183

A₁

1403

1388

0.989

184

A₁

1174

1118

0.952

185

B₁

589

588

0.999

186

B₁

548

528

0.963

187

B₂

3284

3166

0.964

188

B₂

980

977

0.996

189

B₂

442

433

0.980

190

HCOOH

Formic acid

3746

3570

0.953

191

3054

2943

0.964

192

1828

1770

0.968

193

1399

1387

0.992

194

1304

1229

0.942

195

1133

1105

0.975

196

630

625

0.992

197

1053

1033

0.981

198

680

638

0.938

199

HNO₃

Nitric acid

3740

3550

0.949

200

1782

1708

0.958

201

1367

1331

0.973

202

1328

1325

0.997

203

922

879

0.953

204

668

647

0.968

205

595

579

0.973

206

799

762

0.954

207

497

456

0.918

208

CH₃F

Methyl fluoride

A₁

3033

2930

0.966

209

A₁

1477

1464

0.991

210

A₁

1071

1049

0.979

211

3118

3006

0.964

212

1488

1467

0.986

213

1192

1182

0.992

214

CH₂F₂

Methane, difluoro-

A₁

3050

2948

0.967

215

A₁

1524

1508

0.989

216

A₁

1123

1111

0.990

217

A₁

528

529

1.000

218

A₂

1268

1262

0.995

219

B₁

3120

3014

0.966

220

B₁

1179

1178

1.000

221

B₂

1448

1435

0.991

222

B₂

1092

1090

0.998

223

CHF₃

Methane, trifluoro-

A₁

3122

3036

0.973

224

A₁

1142

1117

0.978

225

A₁

698

700

1.003

226

1383

1372

0.992

227

1152

1.000

228

504

507

1.006

229

SiH₃F

monofluorosilane

A₁

2242

2206

0.984

230

A₁

975

990

1.015

231

A₁

857

872

1.017

232

2252

2196

0.975

233

952

956

1.004

234

719

728

1.013

235

CH₃Cl

Methyl chloride

A₁

3074

2966

0.965

236

A₁

1372

1355

0.988

237

A₁

738

732

0.992

238

3174

3042

0.958

239

1475

1455

0.986

240

1026

1015

0.989

241

SiH₃Cl

chlorosilane

A₁

2238

2201

0.983

242

A₁

935

949

1.015

243

A₁

541

551

1.019

244

2254

2195

0.974

245

943

954

1.012

246

652

664

1.019

247

CH₂Cl₂

Methylene chloride

A₁

3120

2999

0.961

248

A₁

1455

1467

1.008

249

A₁

718

717

0.999

250

A₁

281

282

1.003

251

A₂

1173

1153

0.983

252

B₁

3197

3040

0.951

253

B₁

901

898

0.996

254

B₂

1283

1268

0.989

255

B₂

748

758

1.014

256

SiH₂Cl₂

dichlorosilane

A₁

2257

2224

0.985

257

A₁

941

954

1.014

258

A₁

519

527

1.016

259

A₁

182

188

1.031

260

A₂

701

710

1.013

261

B₁

2274

2237

0.984

262

B₁

588

602

1.024

263

B₂

861

876

1.018

264

B₂

578

590

1.020

265

CHCl₃

Chloroform

A₁

3173

3034

0.956

266

A₁

675

680

1.007

267

A₁

367

366

0.997

268

1232

1220

0.990

269

755

774

1.025

270

258

260

1.008

271

CF₂Cl₂

difluorodichloromethane

A₁

1102

1101

0.999

272

A₁

669

667

0.997

273

A₁

452

458

1.014

274

A₁

257

262

1.018

275

A₂

319

322

1.011

276

B₁

880

902

1.025

277

B₁

432

437

1.012

278

B₂

1167

1159

0.993

279

B₂

434

446

1.027

280

SiHCl₃

Trichlorosilane

A₁

2295

2261

0.985

281

A₁

487

499

1.025

282

A₁

246

254

1.032

283

790

811

1.027

284

590

600

1.016

285

169

176

1.039

286

C₂H₄

Ethylene

A_g

3146

3026

0.962

287

A_g

1692

1623

0.959

288

A_g

1377

1342

0.975

289

A_u

1057

1023

0.968

290

B_1u

3131

2989

0.955

291

B_1u

1467

1444

0.984

292

B_2g

981

940

0.958

293

B_2u

3233

3105

0.960

294

B_2u

826

1.000

295

B_3g

3205

3086

0.963

296

B_3g

1237

1217

0.984

297

B_3u

976

949

0.973

298

N₂H₄

Hydrazine

3579

3398

0.950

299

3483

3329

0.956

300

1685

1642

0.975

301

1329

1275

0.959

302

1131

1076

0.951

303

800

780

0.975

304

451

377

0.835

305

3584

3350

0.935

306

3475

3314

0.954

307

1673

1628

0.973

308

1299

1275

0.982

309

967

966

0.999

310

CH₃CN

Acetonitrile

A₁

3056

2954

0.967

311

A₁

2371

2267

0.956

312

A₁

1400

1385

0.989

313

A₁

940

920

0.979

314

3133

3009

0.960

315

1465

1448

0.989

316

1053

1041

0.989

317

384

362

0.943

318

CH₃OH

Methyl alcohol

3861

3681

0.953

319

3118

3000

0.962

320

2997

2844

0.949

321

1503

1477

0.983

322

1471

1455

0.989

323

1366

1345

0.985

324

1088

1060

0.974

325

1053

1033

0.981

326

3049

2960

0.971

327

1491

1477

0.990

328

1170

1165

0.996

329

291

200

0.686

330

CHONH₂

formamide

3736

3564

0.954

331

3596

3439

0.956

332

2946

2854

0.969

333

1805

1754

0.972

334

1614

1577

0.977

335

1414

1390

0.983

336

1273

1258

0.988

337

1054

1046

0.992

338

565

581

1.028

339

1042

1021

0.980

340

644

603

0.937

341

253

289

1.142

342

CH₃SH

Methanethiol

3147

3000

0.953

343

3058

2931

0.958

344

2694

2597

0.964

345

1479

1475

0.997

346

1349

1335

0.990

347

1091

1074

0.984

348

798

803

1.006

349

715

708

0.990

350

3147

3000

0.953

351

1467

1430

0.975

352

970

976

1.006

353

CH₂CHF

Ethene, fluoro-

3269

3115

0.953

354

3200

3080

0.962

355

3170

3052

0.963

356

1714

1654

0.965

357

1407

1380

0.981

358

1331

1306

0.982

359

1176

1156

0.983

360

941

929

0.987

361

486

483

0.994

362

969

940

0.970

363

893

863

0.966

364

732

711

0.971

365

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3202

3070

0.959

366

A₁

1779

1728

0.971

367

A₁

1404

1360

0.968

368

A₁

948

926

0.977

369

A₁

553

550

0.994

370

A₂

719

714

0.992

371

B₁

825

803

0.974

372

B₁

640

611

0.955

373

B₂

3304

3154

0.955

374

B₂

1314

1302

0.991

375

B₂

960

955

0.995

376

B₂

441

438

0.994

377

C₂H₃Cl

Ethene, chloro-

3251

3121

0.960

378

3211

3086

0.961

379

3157

3030

0.960

380

1671

1608

0.962

381

1401

1368

0.977

382

1299

1279

0.985

383

1038

1030

0.993

384

719

720

1.001

385

397

395

0.994

386

978

941

0.963

387

930

896

0.964

388

639

620

0.970

389

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3174

3035

0.956

390

A₁

1669

1627

0.975

391

A₁

1396

1400

1.003

392

A₁

609

603

0.991

393

A₁

298

299

1.003

394

A₂

694

686

0.989

395

B₁

895

875

0.978

396

B₁

480

460

0.959

397

B₂

3272

3130

0.957

398

B₂

1095

1.000

399

B₂

783

800

1.022

400

B₂

375

372

0.993

401

CHClCHCl

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

A₁

3228

3077

0.953

402

A₁

1658

1587

0.957

403

A₁

1207

1179

0.977

404

A₁

726

711

0.979

405

A₁

164

173

1.056

406

A₂

906

876

0.967

407

A₂

424

406

0.958

408

B₁

711

697

0.981

409

B₂

3207

3072

0.958

410

B₂

1313

1303

0.992

411

B₂

863

857

0.993

412

B₂

579

571

0.987

413

CH₃CCH

propyne

A₁

3474

3334

0.960

414

A₁

3037

2918

0.961

415

A₁

2230

2124

0.952

416

A₁

1403

1382

0.985

417

A₁

953

931

0.977

418

3103

3008

0.969

419

1469

1452

0.989

420

1048

1053

1.005

421

671

633

0.943

422

348

328

0.942

423

CH₃NH₂

methyl amine

3522

3361

0.954

424

3067

2961

0.965

425

2976

2820

0.948

426

1657

1623

0.980

427

1492

1473

0.988

428

1450

1430

0.986

429

1165

1130

0.970

430

1073

1044

0.973

431

820

780

0.951

432

3601

3427

0.952

433

3105

2985

0.961

434

1511

1485

0.983

435

1341

1335

0.995

436

970

437

294

268

0.913

438

C₃H₃N

acrylonitrile

3256

3125

0.960

439

3178

3078

0.968

440

3161

3042

0.962

441

2341

2239

0.956

442

1682

1615

0.960

443

1442

1416

0.982

444

1315

1282

0.975

445

1108

1096

0.989

446

887

869

0.980

447

581

570

0.980

448

237

242

1.020

449

1005

972

0.967

450

992

954

0.961

451

713

683

0.958

452

351

362

1.033

453

CH₃PH₂

Methyl phosphine

3141

3000

0.955

454

3050

2938

0.963

455

2383

2297

0.964

456

1464

1450

0.990

457

1315

1238

0.942

458

1106

1086

0.982

459

985

977

0.992

460

737

740

1.005

461

679

677

0.997

462

3129

2992

0.956

463

2391

2312

0.967

464

1469

1450

0.987

465

1030

1017

0.987

466

228

207

0.906

467

CH₃CHO

Acetaldehyde

3151

3014

0.956

468

3031

2923

0.964

469

2877

2716

0.944

470

1821

1743

0.957

471

1451

1433

0.988

472

1418

1395

0.984

473

1368

1352

0.988

474

1128

1114

0.987

475

890

867

0.974

476

507

509

1.003

477

3092

2964

0.959

478

1460

1431

0.980

479

1131

1102

0.975

480

768

764

0.995

481

158

150

0.952

482

C₂H₄O

Ethylene oxide

A₁

3097

3006

0.971

483

A₁

1536

1467

0.955

484

A₁

1313

1267

0.965

485

A₁

1151

1146

0.995

486

A₁

912

857

0.939

487

A₂

3173

3063

0.965

488

A₂

1171

1050

0.897

489

A₂

1049

1020

0.972

490

B₁

3188

3065

0.962

491

B₁

1172

1146

0.978

492

B₁

818

797

0.975

493

B₂

3090

3006

0.973

494

B₂

1497

1459

0.974

495

B₂

1162

1159

0.998

496

B₂

877

824

0.940

497

CH₃ONO

Methyl nitrite

3172

3037

0.957

498

3050

2950

0.967

499

1701

1613

0.948

500

1481

1454

0.982

501

1434

1408

0.982

502

1185

1239

1.045

503

1012

991

0.979

504

874

838

0.959

505

685

627

0.916

506

347

346

0.997

507

3125

2991

0.957

508

1469

1438

0.979

509

1152

1143

0.992

510

374

511

182

186

1.022

512

C₂H₄S

Thiirane

A₁

3128

3014

0.963

513

A₁

1488

1457

0.979

514

A₁

651

627

0.963

515

B₁

833

824

0.989

516

B₂

3127

3013

0.963

517

B₂

1074

1051

0.978

518

CH₃COF

Acetyl fluoride

3177

3043

0.958

519

3062

2955

0.965

520

1917

1870

0.975

521

1460

1440

0.987

522

1393

1378

0.989

523

1198

1188

0.991

524

1003

1000

0.997

525

843

826

0.980

526

602

598

0.993

527

414

420

1.013

528

3128

3004

0.960

529

1466

1437

0.980

530

1064

1054

0.990

531

572

567

0.990

532

124

123

0.991

533

CH₃COCl

Acetyl Chloride

3162

3027

0.957

534

3059

2948

0.964

535

1895

1818

0.959

536

1455

1415

0.973

537

1381

1368

0.990

538

1113

1108

0.995

539

962

956

0.994

540

606

604

0.997

541

439

445

1.015

542

342

348

1.019

543

3134

2990

0.954

544

1457

1431

0.982

545

1039

1032

0.993

546

521

518

0.994

547

132

166

1.261

548

C₂H₆

Ethane

A_1g

3034

2954

0.974

549

A_1g

1415

1388

0.981

550

A_1g

1011

995

0.984

551

A_1u

302

289

0.956

552

A_2u

3035

2896

0.954

553

A_2u

1399

1379

0.985

554

E_g

3087

2969

0.962

555

E_g

1495

1468

0.982

556

E_g

1215

1190

0.980

557

E_u

3112

2985

0.959

558

E_u

1496

1469

0.982

559

E_u

821

822

1.002

560

CH₃COOH

Acetic acid

3767

3583

0.951

561

3177

3051

0.960

562

3060

2944

0.962

563

1830

1788

0.977

564

1462

1430

0.978

565

1404

1382

0.984

566

1337

1264

0.945

567

1206

1182

0.980

568

996

989

0.993

569

869

847

0.974

570

586

657

1.121

571

422

572

3126

2996

0.959

573

1468

1430

0.974

574

1062

1048

0.987

575

667

642

0.962

576

546

534

0.977

577

1.382

578

CH₃OCHO

methyl formate

3169

3045

0.961

579

3058

2969

0.971

580

3042

2943

0.967

581

1807

1754

0.971

582

1490

1454

0.976

583

1461

1445

0.989

584

1392

1371

0.985

585

1238

1207

0.975

586

1184

1166

0.985

587

949

925

0.974

588

778

767

0.986

589

297

318

1.069

590

3135

3012

0.961

591

1479

1443

0.976

592

1171

1168

0.998

593

1041

1032

0.992

594

347

332

0.956

595

119

130

1.095

596

CH₃CHF₂

Ethane, 1,1-difluoro-

3146

3015

0.958

100

597

3066

2975

0.970

100

598

3058

2964

0.969

100

599

1476

1457

0.987

100

600

1426

1413

0.991

100

601

1381

1357

0.982

100

602

1157

1171

1.012

100

603

1142

1140

0.998

100

604

873

868

0.994

100

605

567

569

1.004

100

606

464

468

1.008

100

607

3143

100

608

1477

100

609

1375

1362

0.991

100

610

1140

1135

0.996

100

611

943

942

0.998

100

612

381

100

613

228

100

614

CH₃CH₂Cl

Ethyl chloride

3112

2967

0.954

101

615

3085

2946

0.955

101

616

3039

2881

0.948

101

617

1493

1463

0.980

101

618

1484

1448

0.976

101

619

1405

1385

0.986

101

620

1310

1289

0.984

101

621

1089

1081

0.993

101

622

985

974

0.989

101

623

675

677

1.004

101

624

329

336

1.020

101

625

3149

3014

0.957

101

626

3121

2986

0.957

101

627

1476

1448

0.981

101

628

1271

1251

0.984

101

629

1074

974

0.907

101

630

786

1.000

101

631

255

251

0.985

101

632

C₃H₆

Cyclopropane

A₁'

3142

3038

0.967

102

633

A₁'

1514

1479

0.977

102

634

A₁'

1225

1188

0.969

102

635

A₁"

1150

1126

0.979

102

636

A₂'

1086

1070

0.985

102

637

A₂"

3232

3103

0.960

102

638

A₂"

855

854

0.998

102

639

3134

3025

0.965

102

640

1465

1438

0.981

102

641

1049

1029

0.981

102

642

900

866

0.962

102

643

3211

3082

0.960

102

644

1208

1188

0.984

102

645

739

1.000

102

646

CH₂CHCH₃

Propene

3219

3090

0.960

103

647

3137

3013

0.961

103

648

3130

2991

0.956

103

649

3107

2954

0.951

103

650

3022

2871

0.950

103

651

1715

1650

0.962

103

652

1485

1470

0.990

103

653

1443

1420

0.984

103

654

1398

1378

0.986

103

655

1324

1297

0.980

103

656

1189

1171

0.985

103

657

941

963

1.023

103

658

932

920

0.987

103

659

421

428

1.017

103

660

3074

2954

0.961

103

661

1470

1443

0.981

103

662

1067

1045

0.979

103

663

1026

991

0.966

103

664

944

912

0.966

103

665

591

578

0.978

103

666

206

174

0.845

103

667

CH₃CH₂OH

Ethanol

3857

3653

0.947

104

668

3118

2984

0.957

104

669

3042

2939

0.966

104

670

2985

2900

0.971

104

671

1518

1490

0.982

104

672

1492

1464

0.981

104

673

1445

1412

0.977

104

674

1393

1371

0.985

104

675

1266

1256

0.993

104

676

1111

1091

0.982

104

677

1038

1028

0.990

104

678

903

888

0.983

104

679

415

417

1.003

104

680

3119

2991

0.959

104

681

3013

2910

0.966

104

682

1474

1446

0.981

104

683

1296

1275

0.984

104

684

1174

1161

0.989

104

685

814

812

0.997

104

686

278

251

0.904

104

687

235

200

0.852

104

688

CH₃OCH₃

Dimethyl ether

A₁

3119

2996

0.960

105

689

A₁

2977

2817

0.946

105

690

A₁

1506

1464

0.972

105

691

A₁

1479

1452

0.982

105

692

A₁

1264

1244

0.984

105

693

A₁

956

928

0.970

105

694

A₁

406

418

1.030

105

695

A₂

3021

2952

0.977

105

696

A₂

1476

1464

0.992

105

697

A₂

1159

1150

0.993

105

698

A₂

207

203

0.979

105

699

B₁

3015

2925

0.970

105

700

B₁

1484

1464

0.986

105

701

B₁

1188

1179

0.993

105

702

B₁

239

242

1.014

105

703

B₂

3118

2996

0.961

105

704

B₂

2967

2817

0.950

105

705

B₂

1489

1464

0.983

105

706

B₂

1450

1452

1.001

105

707

B₂

1205

1227

1.018

105

708

B₂

1124

1102

0.980

105

709

CH₃CH₂SH

ethanethiol

3111

2966

0.954

106

710

3126

2980

0.953

106

711

3104

2967

0.956

106

712

3062

2872

0.938

106

713

3039

2872

0.945

106

714

3097

2930

0.946

106

715

3063

2902

0.948

106

716

2690

2580

0.959

106

717

1495

1453

0.972

106

718

3032

2875

0.948

106

719

2688

2591

0.964

106

720

1482

1453

0.980

106

721

1407

1385

0.985

106

722

1490

1462

0.981

106

723

1482

1452

0.980

106

724

1292

1309

1.013

106

725

1112

1097

0.987

106

726

1470

1437

0.978

106

727

1404

1377

0.981

106

728

998

978

0.980

106

729

856

870

1.017

106

730

1300

1269

0.976

106

731

1276

1246

0.976

106

732

679

660

0.972

106

733

298

332

1.112

106

734

1117

1093

0.978

106

735

1066

1051

0.986

106

736

3124

2966

0.949

106

737

3100

2930

0.945

106

738

988

970

0.982

106

739

870

867

0.996

106

740

1485

1453

0.978

106

741

1265

1269

1.003

106

742

733

735

1.003

106

743

662

658

0.993

106

744

1041

1049

1.008

106

745

787

745

0.947

106

746

325

319

0.982

106

747

254

106

748

207

106

749

CH₃SCH₃

Dimethyl sulfide

A₁

3137

2997

0.955

107

750

A₁

3034

2925

0.964

107

751

A₁

1477

1447

0.979

107

752

A₁

1355

1337

0.987

107

753

A₁

1048

1030

0.983

107

754

A₁

701

695

0.991

107

755

A₁

260

280

1.076

107

756

A₂

3118

2970

0.953

107

757

A₂

1455

1427

0.981

107

758

A₂

949

946

0.997

107

759

A₂

183

175

0.957

107

760

B₁

3110

2970

0.955

107

761

B₁

1464

1439

0.983

107

762

B₁

984

973

0.988

107

763

B₁

180

183

1.019

107

764

B₂

3138

2999

0.956

107

765

B₂

3037

2919

0.961

107

766

B₂

1470

1442

0.981

107

767

B₂

1332

1315

0.987

107

768

B₂

908

903

0.994

107

769

B₂

754

742

0.984

107

770

CH₂CCHCH₃

1,2-Butadiene

3135

3061

0.976

108

771

3123

3010

0.964

108

772

3118

2965

0.951

108

773

3029

2905

0.959

108

774

2058

1970

0.957

108

775

1498

1453

0.970

108

776

1465

1437

0.981

108

777

1397

1389

0.994

108

778

1355

1330

0.981

108

779

1152

1132

0.983

108

780

1088

1074

0.987

108

781

883

876

0.992

108

782

872

859

0.985

108

783

572

555

0.970

108

784

209

210

1.004

108

785

3196

3061

0.958

108

786

3082

2965

0.962

108

787

1474

1453

0.985

108

788

1055

1110

1.053

108

789

1014

1011

0.997

108

790

895

842

0.941

108

791

540

523

0.969

108

792

341

322

0.944

108

793

C₄H₆

Cyclobutene

A₁

3202

3060

0.956

109

794

A₁

3046

2935

0.964

109

795

A₁

1638

1570

0.958

109

796

A₁

1477

1450

0.981

109

797

A₁

1214

1276

1.051

109

798

A₁

1139

1186

1.041

109

799

A₁

1006

1113

1.106

109

800

A₁

904

886

0.980

109

801

A₂

3080

2955

0.960

109

802

A₂

1169

1276

1.092

109

803

A₂

1035

1081

1.044

109

804

A₂

943

850

0.901

109

805

A₂

319

325

1.019

109

806

B₁

3094

2955

0.955

109

807

B₁

1098

1074

0.979

109

808

B₁

867

846

0.975

109

809

B₁

647

635

0.982

109

810

B₂

3170

3047

0.961

109

811

B₂

3040

2916

0.959

109

812

B₂

1456

1427

0.980

109

813

B₂

1323

1294

0.978

109

814

B₂

1235

1214

0.983

109

815

B₂

908

888

0.978

109

816

B₂

860

740

0.860

109

817

C₄H₆

Methylenecyclopropane

A₁

3129

3010

0.962

110

818

A₁

3113

3002

0.964

110

819

A₁

1842

1743

0.946

110

820

A₁

1478

1437

0.972

110

821

A₁

1437

1410

0.981

110

822

A₁

1076

1036

0.962

110

823

A₁

1030

1002

0.973

110

824

A₁

756

723

0.956

110

825

A₂

3184

3051

0.958

110

826

A₂

1165

1144

0.982

110

827

A₂

954

937

0.982

110

828

A₂

616

1.001

110

829

B₁

3197

3071

0.961

110

830

B₁

1093

1072

0.981

110

831

B₁

923

889

0.963

110

832

B₁

750

748

0.997

110

833

B₁

297

360

1.212

110

834

B₂

3210

3086

0.961

110

835

B₂

3111

2999

0.964

110

836

B₂

1440

1353

0.940

110

837

B₂

1144

1174

1.027

110

838

B₂

1070

1125

1.051

110

839

B₂

909

792

0.871

110

840

B₂

358

290

0.810

110

841

C₄H₆

Bicyclo[1.1.0]butane

A₁

3251

3131

0.963

111

842

A₁

3168

3044

0.961

111

843

A₁

3059

2935

0.959

111

844

A₁

1524

1501

0.985

111

845

A₁

1306

1266

0.970

111

846

A₁

1110

1081

0.974

111

847

A₁

890

839

0.943

111

848

A₁

697

657

0.942

111

849

A₁

424

423

0.995

111

850

A₂

1177

1172

0.996

111

851

A₂

1076

1063

0.988

111

852

A₂

929

909

0.979

111

853

A₂

860

838

0.974

111

854

B₁

3238

3120

0.963

111

855

B₁

1171

1110

0.948

111

856

B₁

1129

1092

0.967

111

857

B₁

1006

980

0.974

111

858

B₁

759

737

0.970

111

859

B₂

3170

3044

0.960

111

860

B₂

3064

2969

0.969

111

861

B₂

1484

1485

1.001

111

862

B₂

1320

1261

0.955

111

863

B₂

1104

1081

0.979

111

864

B₂

948

935

0.986

111

865

CH₃CH₂NH₂

Ethylamine

3503

3345

0.955

112

866

3093

2985

0.965

112

867

3034

2840

0.936

112

868

3021

2860

0.947

112

869

1656

1622

0.980

112

870

1497

1487

0.994

112

871

1479

1465

0.991

112

872

1399

1378

0.985

112

873

1375

1397

1.016

112

874

1146

1016

0.886

112

875

1071

1086

1.014

112

876

892

1.000

112

877

838

773

0.922

112

878

398

403

1.012

112

879

3582

3412

0.953

112

880

3098

2924

0.944

112

881

3063

2906

0.949

112

882

1485

1455

0.980

112

883

1385

1238

0.894

112

884

1265

1293

1.022

112

885

1002

1117

1.115

112

886

774

816

1.055

112

887

275

259

0.942

112

888

245

218

0.890

112

889

CH₃CH₂CHO

Propanal

3125

2981

0.954

113

890

3053

2904

0.951

113

891

3013

2895

0.961

113

892

2871

2809

0.978

113

893

1819

1743

0.958

113

894

1492

1460

0.979

113

895

1439

1416

0.984

113

896

1416

1390

0.982

113

897

1402

1376

0.981

113

898

1361

1335

0.981

113

899

1113

1093

0.982

113

900

1003

993

0.990

113

901

858

848

0.989

113

902

672

668

0.994

113

903

248

271

1.091

113

904

3127

2992

0.957

113

905

3037

2942

0.969

113

906

1484

1451

0.978

113

907

1276

1250

0.980

113

908

1142

1118

0.979

113

909

901

892

0.990

113

910

659

660

1.001

113

911

221

220

0.996

113

912

129

135

1.044

113

913

C₃H₆S

Thietane

3132

2994

0.956

114

914

3102

2972

0.958

114

915

3067

2946

0.960

114

916

3053

2903

0.951

114

917

1501

1470

0.979

114

918

1477

1452

0.983

114

919

1250

1224

0.979

114

920

1203

1183

0.983

114

921

984

975

0.991

114

922

952

933

0.980

114

923

855

845

0.988

114

924

711

700

0.984

114

925

532

529

0.994

114

926

145

114

927

3127

2994

0.957

114

928

3067

2950

0.962

114

929

1475

1454

0.986

114

930

1309

1281

0.979

114

931

1256

1229

0.979

114

932

1190

1165

0.979

114

933

1034

1011

0.978

114

934

997

986

0.989

114

935

823

1.000

114

936

694

677

0.976

114

937

C₃H₈

Propane

A₁

3100

2977

0.960

115

938

A₁

3028

2962

0.978

115

939

A₁

3024

2887

0.955

115

940

A₁

1504

1476

0.981

115

941

A₁

1483

1462

0.986

115

942

A₁

1412

1392

0.986

115

943

A₁

1175

1158

0.986

115

944

A₁

881

869

0.986

115

945

A₁

362

369

1.018

115

946

A₂

3088

2967

0.961

115

947

A₂

1482

1451

0.979

115

948

A₂

1313

1278

0.973

115

949

A₂

906

940

1.037

115

950

A₂

219

216

0.985

115

951

B₁

3098

2973

0.960

115

952

B₁

3048

2968

0.974

115

953

B₁

1499

1472

0.982

115

954

B₁

1208

1192

0.987

115

955

B₁

745

748

1.004

115

956

B₁

266

268

1.007

115

957

B₂

3098

2968

0.958

115

958

B₂

3024

2887

0.955

115

959

B₂

1488

1464

0.984

115

960

B₂

1396

1378

0.987

115

961

B₂

1361

1338

0.983

115

962

B₂

1070

1054

0.985

115

963

B₂

927

922

0.994

115

964

C₃H₇N

Cyclopropylamine

3512

3348

0.953

116

965

3234

3100

0.959

116

966

3143

3032

0.965

116

967

3074

2975

0.968

116

968

1653

1617

0.978

116

969

1499

1456

0.971

116

970

1406

1374

0.977

116

971

1248

1214

0.973

116

972

1177

1168

0.992

116

973

1049

1150

1.097

116

974

1015

1020

1.005

116

975

838

989

1.181

116

976

799

805

1.008

116

977

771

762

0.989

116

978

409

408

0.999

116

979

3591

3412

0.950

116

980

3221

3100

0.962

116

981

3138

3023

0.963

116

982

1449

1424

0.983

116

983

1262

1104

0.874

116

984

1194

1045

0.875

116

985

1128

1026

0.910

116

986

1068

940

0.880

116

987

906

884

0.976

116

988

841

830

0.987

116

989

398

396

0.995

116

990

265

254

0.960

116

991

CH₃CHClCH₃

Propane, 2-chloro-

3133

3005

0.959

117

992

3112

2955

0.950

117

993

3083

2927

0.949

117

994

3039

2878

0.947

117

995

1498

1472

0.982

117

996

1483

1454

0.980

117

997

1412

1390

0.985

117

998

1279

1270

0.993

117

999

1181

1163

0.984

117

1000

1076

1065

0.990

117

1001

897

888

0.990

117

1002

623

633

1.016

117

1003

417

418

1.002

117

1004

333

336

1.010

117

1005

264

253

0.959

117

1006

3129

2997

0.958

117

1007

3105

2985

0.961

117

1008

3034

2947

0.971

117

1009

1477

1472

0.996

117

1010

1471

1454

0.989

117

1011

1398

1377

0.985

117

1012

1356

1334

0.984

117

1013

1151

1123

0.975

117

1014

950

972

1.024

117

1015

937

936

0.999

117

1016

319

317

0.995

117

1017

238

276

1.162

117

1018

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3136

2989

0.953

118

1019

A₁

3119

2941

0.943

118

1020

A₁

3022

2911

0.963

118

1021

A₁

1722

1661

0.964

118

1022

A₁

1492

1470

0.985

118

1023

A₁

1435

1416

0.987

118

1024

A₁

1402

1366

0.975

118

1025

A₁

1078

1064

0.987

118

1026

A₁

824

801

0.972

118

1027

A₁

374

383

1.025

118

1028

A₂

3067

2970

0.968

118

1029

A₂

1461

1459

0.998

118

1030

A₂

1015

1076

1.061

118

1031

A₂

700

118

1032

A₂

167

193

1.158

118

1033

B₁

3069

2945

0.960

118

1034

B₁

1480

1444

0.976

118

1035

B₁

1100

1079

0.981

118

1036

B₁

918

890

0.969

118

1037

B₁

440

429

0.974

118

1038

B₁

208

196

0.944

118

1039

B₂

3218

3086

0.959

118

1040

B₂

3118

2980

0.956

118

1041

B₂

3017

2893

0.959

118

1042

B₂

1473

1458

0.990

118

1043

B₂

1402

1381

0.985

118

1044

B₂

1298

1282

0.987

118

1045

B₂

984

1043

1.060

118

1046

B₂

957

974

1.018

118

1047

B₂

433

430

0.993

118

1048

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3150

3033

0.963

119

1049

A₁

3122

2965

0.950

119

1050

A₁

3026

2878

0.951

119

1051

A₁

1738

1669

0.960

119

1052

A₁

1485

1448

0.975

119

1053

A₁

1408

1397

0.993

119

1054

A₁

1288

1261

0.979

119

1055

A₁

1021

986

0.966

119

1056

A₁

875

880

1.005

119

1057

A₁

283

290

1.026

119

1058

A₂

3071

2988

0.973

119

1059

A₂

1471

1464

0.995

119

1060

A₂

1059

1037

0.979

119

1061

A₂

1007

880

0.874

119

1062

A₂

400

396

0.991

119

1063

B₁

3071

2965

0.965

119

1064

B₁

1476

1448

0.981

119

1065

B₁

1059

986

0.931

119

1066

B₁

695

673

0.969

119

1067

B₂

3129

3033

0.969

119

1068

B₂

3109

2965

0.954

119

1069

B₂

3024

2900

0.959

119

1070

B₂

1480

1448

0.979

119

1071

B₂

1435

1420

0.990

119

1072

B₂

1381

1397

1.012

119

1073

B₂

1154

1135

0.984

119

1074

B₂

985

986

1.001

119

1075

B₂

567

583

1.029

119

1076

N(CH₃)₃

Trimethylamine

A₁

3062

2953

0.964

120

1077

A₁

2920

2775

0.950

120

1078

A₁

1492

1459

0.978

120

1079

A₁

1471

1444

0.982

120

1080

A₁

1201

1186

0.987

120

1081

A₁

844

828

0.981

120

1082

A₁

348

367

1.055

120

1083

A₂

3104

2977

0.959

120

1084

A₂

1479

1453

0.982

120

1085

A₂

1061

1046

0.986

120

1086

A₂

248

255

1.026

120

1087

3107

2981

0.959

120

1088

3059

2953

0.965

120

1089

2908

2776

0.955

120

1090

1504

1471

0.978

120

1091

1473

1444

0.980

120

1092

1430

1409

0.985

120

1093

1309

1275

0.974

120

1094

1114

1103

0.990

120

1095

1064

1043

0.980

120

1096

413

424

1.025

120

1097

263

281

1.066

120

1098

CH₃CH(CH₃)CH₃

Isobutane

A₁

3095

2965

0.958

121

1099

A₁

3027

2904

0.959

121

1100

A₁

3006

2880

0.958

121

1101

A₁

1503

1477

0.982

121

1102

A₁

1417

1394

0.983

121

1103

A₁

1205

1177

0.976

121

1104

A₁

805

797

0.990

121

1105

A₁

428

426

0.995

121

1106

A₂

3095

121

1107

A₂

1472

121

1108

A₂

948

121

1109

A₂

205

198

0.967

121

1110

3099

2962

0.956

121

1111

3086

2951

0.956

121

1112

3020

2887

0.956

121

1113

1498

1468

0.980

121

1114

1478

1459

0.987

121

1115

1390

1371

0.987

121

1116

1353

1330

0.983

121

1117

1192

1166

0.978

121

1118

975

961

0.985

121

1119

917

918

1.001

121

1120

354

367

1.036

121

1121

249

280

1.124

121

1122

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.

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