CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

CCSD=FULL/6-31G(2df,p)

Scale factor	How many	Source
Molecules	Vibrations
0.942 ± 0.017	129	1112	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.942 ± 0.017

129

1112

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4504	4161	0.924	1	1
LiH	Lithium Hydride	1	Σ	1422	1360	0.956	2	2
Na₂	Sodium diatomic	1	Σ_g	141	158	1.120	3	3
BH	Boron monohydride	1	Σ	2407	2269	0.943	4	4
C₂	Carbon diatomic	1	Σ_g	1894	1827	0.965	5	5
SiH	Silylidyne	1	Σ	2094	1971	0.941	6	6
CN	Cyano radical	1	Σ	2163	2042	0.944	7	7
N₂	Nitrogen diatomic	1	Σ_g	2424	2330	0.961	8	8
		1	Σ_g	1801	1733	0.962	8	9
PN	Phosphorus mononitride	1	Σ	1387	1323	0.954	9	10
OH	Hydroxyl radical	1	Σ	3791	3570	0.942	10	11
LiO	lithium oxide	1	Σ	856	799	0.934	11	12
CO	Carbon monoxide	1	Σ	2227	2143	0.962	12	13
NaO	sodium monoxide	1	Σ	529			13	14
SiO	Silicon monoxide	1	Σ	1292	1230	0.952	14	15
HS	Mercapto radical	1	Σ	2735	2599	0.950	15	16
CS	carbon monosulfide	1	Σ	1325	1272	0.960	16	17
SO	Sulfur monoxide	1	Σ	1189	1138	0.957	17	18
		1	Σ	1147	1054	0.919	17	19
SiS	silicon monosulfide	1	Σ	774	744	0.962	18	20
HF	Hydrogen fluoride	1	Σ	4226	3961	0.937	19	21
CF	Fluoromethylidyne	1	Σ	1380	1286	0.932	20	22
F₂	Fluorine diatomic	1	Σ_g	1009	894	0.886	21	23
NaF	sodium fluoride	1	Σ	604	529	0.875	22	24
AlF	Aluminum monofluoride	1	Σ	852	793	0.930	23	25
HCl	Hydrogen chloride	1	Σ	3040	2886	0.949	24	26
LiCl	lithium chloride	1	Σ	650	634	0.976	25	27
ClF	Chlorine monofluoride	1	Σ	800	773	0.967	26	28
NaCl	Sodium Chloride	1	Σ	353	361	1.023	27	29
SCl	sulfur monochloride	1	Σ	588	577	0.981	28	30
Cl₂	Chlorine diatomic	1	Σ_g	571	554	0.971	29	31
HCN	Hydrogen cyanide	1	Σ	3536	3312	0.937	30	32
		2	Σ	2190	2089	0.954	30	33
		3	Π	846	712	0.842	30	34
HNC	hydrogen isocyanide	1	Σ	3929	3653	0.930	31	35
		2	Σ	2116	2029	0.959	31	36
		3	Π	567	477	0.841	31	37
HCP	Phosphaethyne	1	Σ	3431	3217	0.938	32	38
		2	Σ	1342	1278	0.953	32	39
		3	Π	772	674	0.874	32	40
H₂O	Water	1	A₁	3897	3657	0.939	33	41
		2	A₁	1718	1595	0.929	33	42
		3	B₂	4008	3756	0.937	33	43
HO₂	Hydroperoxy radical	1	A'	3717	3436	0.924	34	44
		2	A'	1489	1392	0.935	34	45
		3	A'	1191	1098	0.922	34	46
CO₂	Carbon dioxide	1	Σ_g	1409	1333	0.946	35	47
		2	Σ_u	2483	2349	0.946	35	48
		3	Π_u	730	667	0.914	35	49
N₂O	Nitrous oxide	1	Σ	2392	2224	0.930	36	50
		2	Σ	1346	1285	0.954	36	51
		3	Π	649	589	0.908	36	52
H₂S	Hydrogen sulfide	1	A₁	2767	2615	0.945	37	53
		2	A₁	1252	1183	0.945	37	54
		3	B₂	2783	2626	0.944	37	55
HBS	hydrogen boron sulfide	1	Σ	2896	2736	0.945	38	56
		2	Σ	1208	1172	0.970	38	57
OCS	Carbonyl sulfide	1	Σ	2185	2062	0.944	39	58
		2	Σ	892	859	0.963	39	59
		3	Π	572	520	0.909	39	60
SO₂	Sulfur dioxide	1	A₁	1225	1151	0.940	40	61
		2	A₁	539	518	0.961	40	62
		3	B₂	1444	1362	0.943	40	63
SSO	Disulfur monoxide	1	A'	1250	1166	0.933	41	64
		2	A'	723	679	0.939	41	65
		3	A'	393	380	0.966	41	66
HOF	Hypofluorous acid	1	A'	3834	3578	0.933	42	67
		2	A'	1450	1362	0.939	42	68
		3	A'	983	893	0.908	42	69
CF₂	Difluoromethylene	1	A₁	1311	1225	0.935	43	70
		2	A₁	689	667	0.967	43	71
		3	B₂	1227	1114	0.908	43	72
FNO	Nitrosyl fluoride	1	A'	1882	1844	0.980	44	73
		2	A'	866	766	0.884	44	74
		3	A'	618	520	0.842	44	75
F₂O	Difluorine monoxide	1	A₁	1007	928	0.922	45	76
		2	A₁	495	461	0.932	45	77
		3	B₂	951	831	0.874	45	78
HOCl	hypochlorous acid	1	A'	3861	3609	0.935	46	79
		2	A'	1315	1239	0.942	46	80
		3	A'	759	724	0.955	46	81
ClCN	chlorocyanogen	1	Σ	2350	2216	0.943	47	82
		2	Σ	764	744	0.973	47	83
		3	Π	429	378	0.882	47	84
ClNO	Nitrosyl chloride	1	A'	1877	1800	0.959	48	85
		2	A'	636	596	0.937	48	86
		3	A'	358	332	0.927	48	87
OClO	Chlorine dioxide	1	A₁	1011	946	0.935	49	88
		2	A₁	467	448	0.958	49	89
		3	B₂	1200	1110	0.925	49	90
AlH₃	aluminum trihydride	1	A₁'	1987	1900	0.956	50	91
		2	A₂"	719	698	0.970	50	92
		3	E'	1998	1883	0.942	50	93
		4	E'	811	783	0.966	50	94
C₂H₂	Acetylene	1	Σ_g	3589	3374	0.940	51	95
		2	Σ_g	2067	1974	0.955	51	96
		3	Σ_u	3486	3289	0.943	51	97
		4	Π_g	551	612	1.111	51	98
		5	Π_u	789	730	0.926	51	99
SiH₃	Silyl radical	1	A₁	2270	2136	0.941	52	100
		2	A₁	791	728	0.920	52	101
		3	E	2302	2185	0.949	52	102
		4	E	962	922	0.959	52	103
NH₃	Ammonia	1	A₁	3532	3337	0.945	53	104
		2	A₁	1155	950	0.822	53	105
		3	E	3661	3444	0.941	53	106
		4	E	1726	1627	0.943	53	107
PH₃	Phosphine	1	A₁	2472	2323	0.940	54	108
		2	A₁	1054	992	0.941	54	109
		3	E	2479	2328	0.939	54	110
		4	E	1176	1118	0.950	54	111
H₂CO	Formaldehyde	1	A₁	2986	2782	0.932	55	112
		2	A₁	1845	1746	0.946	55	113
		3	A₁	1573	1500	0.954	55	114
		4	B₁	1216	1167	0.959	55	115
		5	B₂	3050	2843	0.932	55	116
		6	B₂	1302	1249	0.960	55	117
H₂O₂	Hydrogen peroxide	1	A	3855	3599	0.933	56	118
		2	A	1481	1402	0.947	56	119
		3	A	961	877	0.913	56	120
		4	A	399	371	0.929	56	121
		5	B	3856	3608	0.936	56	122
		6	B	1381	1266	0.917	56	123
H₂CS	Thioformaldehyde	1	A₁	3150	2971	0.943	57	124
		2	A₁	1522	1456	0.956	57	125
		3	A₁	1109	1059	0.955	57	126
		4	B₁	1037	990	0.955	57	127
		5	B₂	3240	3025	0.934	57	128
		6	B₂	1013	991	0.978	57	129
CF₂O	Carbonic difluoride	1	A₁	2054	1928	0.939	58	130
		2	A₁	1032	965	0.935	58	131
		3	A₁	604	584	0.966	58	132
		4	B₁	866	774	0.893	58	133
		5	B₂	1372	1249	0.910	58	134
		6	B₂	649	626	0.964	58	135
BF₃	Borane, trifluoro-	1	A₁'	927	888	0.958	59	136
		2	A₂"	791	691	0.873	59	137
		3	E'	1548	1449	0.936	59	138
		4	E'	498	480	0.964	59	139
NF₃	Nitrogen trifluoride	1	A₁	690	1032	1.496	60	140
		2	A₁	1114	647	0.581	60	141
		3	E	523	907	1.733	60	142
		4	E	1042	492	0.472	60	143
AlF₃	Aluminum trifluoride	1	A₁'	724	690	0.953	61	144
		2	A₂"	309	297	0.960	61	145
		3	E'	1003	935	0.932	61	146
		4	E'	230	263	1.143	61	147
ClNO₂	Nitryl chloride	1	A₁	1382	1267	0.917	62	148
		2	A₁	834	793	0.950	62	149
		3	A₁	431	364	0.844	62	150
		4	B₁	710	652	0.918	62	151
		5	B₂	1817	1684	0.927	62	152
		6	B₂	437	408	0.934	62	153
ClF₃	Chlorine trifluoride	1	A₁	801	752	0.939	63	154
		2	A₁	575	529	0.921	63	155
		3	A₁	355	328	0.923	63	156
		4	B₁	335	328	0.978	63	157
		5	B₂	749	702	0.937	63	158
		6	B₂	457	442	0.967	63	159
CCl₂O	Phosgene	1	A₁	1923	1827	0.950	64	160
		2	A₁	597	567	0.949	64	161
		3	A₁	310	285	0.918	64	162
		4	B₁	612	580	0.947	64	163
		5	B₂	900	849	0.943	64	164
		6	B₂	461	440	0.955	64	165
PCl₃	Phosphorus trichloride	1	A₁	537	504	0.939	65	166
		2	A₁	268	252	0.941	65	167
		3	E	534	482	0.903	65	168
		4	E	193	198	1.029	65	169
CH₄	Methane	1	A₁	3096	2917	0.942	66	170
		2	E	1611	1534	0.952	66	171
		3	T₂	3224	3019	0.936	66	172
		4	T₂	1381	1306	0.945	66	173
CH₂NH	Methanimine	1	A'	3513	3263	0.929	67	174
		2	A'	3213	3024	0.941	67	175
		3	A'	3113	2914	0.936	67	176
		4	A'	1726	1638	0.949	67	177
		5	A'	1516	1452	0.958	67	178
		6	A'	1398	1344	0.962	67	179
		7	A'	1089	1058	0.972	67	180
		8	A"	1188	1127	0.949	67	181
		9	A"	1101	1061	0.963	67	182
NH₂OH	hydroxylamine	1	A'	3905	3650	0.935	68	183
		2	A'	3510	3294	0.938	68	184
		3	A'	1716	1605	0.935	68	185
		4	A'	1458	1353	0.928	68	186
		5	A'	1203	1115	0.927	68	187
		6	A'	993	895	0.901	68	188
		7	A"	3597	3359	0.934	68	189
		8	A"	1374	1295	0.942	68	190
		9	A"	404	386	0.954	68	191
CH₂CO	Ketene	1	A₁	3261	3070	0.942	69	192
		2	A₁	2278	2152	0.945	69	193
		3	A₁	1448	1388	0.959	69	194
		4	A₁	1190	1118	0.939	69	195
		5	B₁	620	588	0.949	69	196
		6	B₁	581	528	0.909	69	197
		7	B₂	3368	3166	0.940	69	198
		8	B₂	1026	977	0.952	69	199
		9	B₂	464	433	0.933	69	200
HCOOH	Formic acid	1	A'	3829	3570	0.932	70	201
		2	A'	3126	2943	0.942	70	202
		3	A'	1894	1770	0.935	70	203
		4	A'	1450	1387	0.956	70	204
		5	A'	1358	1229	0.905	70	205
		6	A'	1175	1105	0.940	70	206
		7	A'	644	625	0.971	70	207
		8	A"	1103	1033	0.936	70	208
		9	A"	694	638	0.919	70	209
HNO₃	Nitric acid	1	A'	3813	3550	0.931	71	210
		2	A'	1847	1708	0.925	71	211
		3	A'	1435	1331	0.928	71	212
		4	A'	1393	1325	0.951	71	213
		5	A'	992	879	0.886	71	214
		6	A'	707	647	0.915	71	215
		7	A'	615	579	0.941	71	216
		8	A"	827	762	0.921	71	217
		9	A"	516	456	0.884	71	218
CH₃F	Methyl fluoride	1	A₁	3091	2930	0.948	72	219
		2	A₁	1531	1464	0.956	72	220
		3	A₁	1074	1049	0.977	72	221
		4	E	3182	3006	0.945	72	222
		5	E	1543	1467	0.951	72	223
		6	E	1230	1182	0.961	72	224
CH₂F₂	Methane, difluoro-	1	A₁	3105	2948	0.949	73	225
		2	A₁	1586	1508	0.951	73	226
		3	A₁	1178	1111	0.943	73	227
		4	A₁	546	529	0.967	73	228
		5	A₂	1328	1262	0.950	73	229
		6	B₁	3168	3014	0.951	73	230
		7	B₁	1230	1178	0.958	73	231
		8	B₂	1530	1435	0.938	73	232
		9	B₂	1201	1090	0.908	73	233
CHF₃	Methane, trifluoro-	1	A₁	3174	3036	0.957	74	234
		2	A₁	1190	1117	0.938	74	235
		3	A₁	727	700	0.963	74	236
		4	E	1468	1372	0.935	74	237
		5	E	1257	1152	0.917	74	238
		6	E	524	507	0.968	74	239
SiH₃F	monofluorosilane	1	A₁	2312	2206	0.954	75	240
		2	A₁	1031	990	0.960	75	241
		3	A₁	910	872	0.958	75	242
		4	E	2317	2196	0.948	75	243
		6	E	995	956	0.961	75	244
		8	E	747	728	0.975	75	245
CH₃Cl	Methyl chloride	1	A₁	3138	2966	0.945	76	246
		2	A₁	1424	1355	0.951	76	247
		3	A₁	771	732	0.949	76	248
		4	E	3244	3042	0.938	76	249
		5	E	1528	1455	0.952	76	250
		6	E	1060	1015	0.958	76	251
SiH₃Cl	chlorosilane	1	A₁	2317	2201	0.950	77	252
		2	A₁	983	949	0.966	77	253
		3	A₁	565	551	0.976	77	254
		4	E	2329	2195	0.942	77	255
		5	E	987	954	0.967	77	256
		6	E	681	664	0.974	77	257
CH₂Cl₂	Methylene chloride	1	A₁	3185	2999	0.942	78	258
		2	A₁	1510	1467	0.972	78	259
		3	A₁	745	717	0.962	78	260
		4	A₁	293	282	0.961	78	261
		5	A₂	1220	1153	0.945	78	262
		6	B₁	3262	3040	0.932	78	263
		7	B₁	929	898	0.967	78	264
		8	B₂	1333	1268	0.951	78	265
		9	B₂	816	758	0.929	78	266
SiH₂Cl₂	dichlorosilane	1	A₁	2341	2224	0.950	79	267
		2	A₁	986	954	0.968	79	268
		3	A₁	543	527	0.971	79	269
		4	A₁	190	188	0.988	79	270
		5	A₂	737	710	0.964	79	271
		6	B₁	2355	2237	0.950	79	272
		7	B₁	614	602	0.980	79	273
		8	B₂	907	876	0.965	79	274
		9	B₂	610	590	0.968	79	275
CHCl₃	Chloroform	1	A₁	3238	3034	0.937	80	276
		2	A₁	696	680	0.976	80	277
		3	A₁	381	366	0.961	80	278
		4	E	1286	1220	0.949	80	279
		5	E	831	774	0.931	80	280
		6	E	270	260	0.961	80	281
CF₂Cl₂	difluorodichloromethane	1	A₁	1192	1101	0.923	81	282
		2	A₁	693	667	0.962	81	283
		3	A₁	475	458	0.965	81	284
		4	A₁	269	262	0.972	81	285
		5	A₂	334	322	0.963	81	286
		6	B₁	954	902	0.945	81	287
		7	B₁	455	437	0.961	81	288
		8	B₂	1282	1159	0.904	81	289
		9	B₂	446	446	0.999	81	290
SiHCl₃	Trichlorosilane	1	A₁	2373	2261	0.953	82	291
		2	A₁	510	499	0.979	82	292
		3	A₁	256	254	0.991	82	293
		4	E	831	811	0.976	82	294
		5	E	623	600	0.963	82	295
		6	E	177	176	0.995	82	296
C₂H₄	Ethylene	1	A_g	3220	3026	0.940	83	297
		2	A_g	1711	1623	0.949	83	298
		3	A_g	1402	1342	0.958	83	299
		4	A_u	1077	1023	0.950	83	300
		5	B_1u	3200	2989	0.934	83	301
		6	B_1u	1499	1444	0.963	83	302
		7	B_2g	971	940	0.968	83	303
		8	B_2u	3307	3105	0.939	83	304
		9	B_2u	838	826	0.986	83	305
		10	B_3g	3281	3086	0.940	83	306
		11	B_3g	1260	1217	0.966	83	307
		12	B_3u	992	949	0.957	83	308
C₄H₂	Diacetylene	6	Π_g	633	627	0.990	84	309
		7	Π_g	522	482	0.924	84	310
		8	Π_u	623	630	1.011	84	311
		9	Π_u	225	231	1.025	84	312
N₂H₄	Hydrazine	1	A	3633	3398	0.935	85	313
		2	A	3536	3329	0.941	85	314
		3	A	1733	1642	0.948	85	315
		4	A	1387	1275	0.919	85	316
		5	A	1166	1076	0.923	85	317
		6	A	902	780	0.865	85	318
		7	A	418	377	0.901	85	319
		8	B	3638	3350	0.921	85	320
		9	B	3526	3314	0.940	85	321
		10	B	1721	1628	0.946	85	322
		11	B	1347	1275	0.946	85	323
		12	B	1077	966	0.897	85	324
CH₃CN	Acetonitrile	1	A₁	3122	2954	0.946	86	325
		2	A₁	2394	2267	0.947	86	326
		3	A₁	1451	1385	0.954	86	327
		4	A₁	945	920	0.974	86	328
		5	E	3209	3009	0.938	86	329
		6	E	1523	1448	0.950	86	330
		7	E	1095	1041	0.950	86	331
		8	E	418	362	0.866	86	332
CH₃OH	Methyl alcohol	1	A'	3926	3681	0.938	87	333
		2	A'	3187	3000	0.941	87	334
		3	A'	3064	2844	0.928	87	335
		4	A'	1561	1477	0.946	87	336
		5	A'	1524	1455	0.955	87	337
		6	A'	1423	1345	0.945	87	338
		7	A'	1126	1060	0.941	87	339
		8	A'	1093	1033	0.945	87	340
		9	A"	3120	2960	0.949	87	341
		10	A"	1547	1477	0.955	87	342
		11	A"	1208	1165	0.964	87	343
		12	A"	329	200	0.609	87	344
CHONH₂	formamide	1	A'	3826	3564	0.931	88	345
		2	A'	3684	3439	0.934	88	346
		3	A'	3026	2854	0.943	88	347
		4	A'	1875	1754	0.936	88	348
		5	A'	1647	1577	0.958	88	349
		6	A'	1464	1390	0.949	88	350
		7	A'	1301	1258	0.967	88	351
		8	A'	1077	1046	0.971	88	352
		9	A'	572	581	1.016	88	353
		10	A"	1094	1021	0.933	88	354
		11	A"	651	603	0.926	88	355
		12	A"	75i	289	-3.845	88	356
CH₃SH	Methanethiol	1	A'	3216	3000	0.933	89	357
		2	A'	3121	2931	0.939	89	358
		3	A'	2760	2597	0.941	89	359
		4	A'	1534	1475	0.962	89	360
		5	A'	1402	1335	0.953	89	361
		6	A'	1127	1074	0.953	89	362
		7	A'	818	803	0.981	89	363
		8	A'	748	708	0.946	89	364
		9	A"	3217	3000	0.933	89	365
		10	A"	1523	1430	0.939	89	366
		11	A"	1001	976	0.975	89	367
CH₂CHF	Ethene, fluoro-	1	A'	3338	3115	0.933	90	368
		2	A'	3264	3080	0.944	90	369
		3	A'	3234	3052	0.944	90	370
		4	A'	1757	1654	0.941	90	371
		5	A'	1451	1380	0.951	90	372
		6	A'	1367	1306	0.955	90	373
		7	A'	1215	1156	0.952	90	374
		8	A'	970	929	0.958	90	375
		9	A'	487	483	0.992	90	376
		10	A"	999	940	0.941	90	377
		11	A"	898	863	0.961	90	378
		12	A"	751	711	0.946	90	379
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3262	3070	0.941	91	380
		2	A₁	1840	1728	0.939	91	381
		3	A₁	1440	1360	0.944	91	382
		4	A₁	975	926	0.949	91	383
		5	A₁	568	550	0.968	91	384
		6	A₂	750	714	0.952	91	385
		7	B₁	846	803	0.950	91	386
		8	B₁	677	611	0.903	91	387
		9	B₂	3369	3154	0.936	91	388
		10	B₂	1409	1302	0.924	91	389
		11	B₂	995	955	0.960	91	390
		12	B₂	444	438	0.986	91	391
C₂H₃Cl	Ethene, chloro-	1	A'	3321	3121	0.940	92	392
		2	A'	3283	3086	0.940	92	393
		3	A'	3223	3030	0.940	92	394
		4	A'	1699	1608	0.947	92	395
		5	A'	1436	1368	0.952	92	396
		6	A'	1329	1279	0.962	92	397
		7	A'	1064	1030	0.968	92	398
		8	A'	749	720	0.961	92	399
		9	A'	403	395	0.981	92	400
		10	A"	1000	941	0.941	92	401
		11	A"	946	896	0.947	92	402
		12	A"	645	620	0.961	92	403
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3236	3035	0.938	93	404
		2	A₁	1708	1627	0.953	93	405
		3	A₁	1438	1400	0.973	93	406
		4	A₁	627	603	0.961	93	407
		5	A₁	305	299	0.979	93	408
		6	A₂	723	686	0.949	93	409
		7	B₁	931	875	0.940	93	410
		8	B₁	479	460	0.961	93	411
		9	B₂	3338	3130	0.938	93	412
		10	B₂	1142	1095	0.959	93	413
		11	B₂	841	800	0.952	93	414
		12	B₂	381	372	0.976	93	415
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3296	3077	0.934	94	416
		2	A₁	1701	1587	0.933	94	417
		3	A₁	1238	1179	0.953	94	418
		4	A₁	747	711	0.951	94	419
		5	A₁	172	173	1.008	94	420
		6	A₂	933	876	0.939	94	421
		7	A₂	427	406	0.951	94	422
		8	B₁	737	697	0.946	94	423
		9	B₂	3274	3072	0.938	94	424
		10	B₂	1347	1303	0.967	94	425
		11	B₂	894	857	0.959	94	426
		12	B₂	588	571	0.971	94	427
CH₃CCH	propyne	1	A₁	3542	3334	0.941	95	428
		2	A₁	3106	2918	0.940	95	429
		3	A₁	2257	2124	0.941	95	430
		4	A₁	1454	1382	0.951	95	431
		5	A₁	958	931	0.972	95	432
		6	E	3183	3008	0.945	95	433
		7	E	1530	1452	0.949	95	434
		8	E	1084	1053	0.971	95	435
		9	E	629	633	1.007	95	436
		10	E	336	328	0.977	95	437
CH₃NH₂	methyl amine	1	A'	3566	3361	0.942	96	438
		2	A'	3144	2961	0.942	96	439
		3	A'	3056	2820	0.923	96	440
		4	A'	1709	1623	0.950	96	441
		5	A'	1550	1473	0.951	96	442
		6	A'	1500	1430	0.953	96	443
		7	A'	1216	1130	0.929	96	444
		8	A'	1099	1044	0.950	96	445
		9	A'	899	780	0.868	96	446
		10	A"	3648	3427	0.939	96	447
		11	A"	3182	2985	0.938	96	448
		12	A"	1568	1485	0.947	96	449
		13	A"	1387	1335	0.963	96	450
		14	A"	999			96	451
		15	A"	322	268	0.832	96	452
C₃H₃N	acrylonitrile	1	A'	3321	3125	0.941	97	453
		2	A'	3257	3078	0.945	97	454
		3	A'	3223	3042	0.944	97	455
		4	A'	2378	2239	0.941	97	456
		5	A'	1709	1615	0.945	97	457
		6	A'	1471	1416	0.962	97	458
		7	A'	1341	1282	0.956	97	459
		8	A'	1125	1096	0.974	97	460
		9	A'	891	869	0.975	97	461
		10	A'	586	570	0.972	97	462
		11	A'	249	242	0.972	97	463
		12	A"	1027	972	0.947	97	464
		13	A"	1004	954	0.951	97	465
		14	A"	737	683	0.927	97	466
		15	A"	386	362	0.938	97	467
CH₃PH₂	Methyl phosphine	1	A'	3207	3000	0.935	98	468
		2	A'	3110	2938	0.945	98	469
		3	A'	2457	2297	0.935	98	470
		4	A'	1521	1450	0.953	98	471
		5	A'	1367	1238	0.905	98	472
		6	A'	1154	1086	0.941	98	473
		7	A'	1025	977	0.953	98	474
		8	A'	757	740	0.977	98	475
		9	A'	710	677	0.953	98	476
		10	A"	3194	2992	0.937	98	477
		11	A"	2462	2312	0.939	98	478
		12	A"	1524	1450	0.952	98	479
		13	A"	1063	1017	0.957	98	480
		15	A"	237	207	0.874	98	481
CH₃CHO	Acetaldehyde	1	A'	3218	3014	0.936	99	482
		2	A'	3099	2923	0.943	99	483
		3	A'	2974	2716	0.913	99	484
		4	A'	1864	1743	0.935	99	485
		5	A'	1508	1433	0.950	99	486
		6	A'	1463	1395	0.953	99	487
		7	A'	1419	1352	0.953	99	488
		8	A'	1157	1114	0.963	99	489
		9	A'	917	867	0.945	99	490
		10	A'	509	509	1.000	99	491
		11	A"	3172	2964	0.934	99	492
		12	A"	1518	1431	0.943	99	493
		13	A"	1163	1102	0.948	99	494
		14	A"	799	764	0.956	99	495
		15	A"	167	150	0.898	99	496
C₂H₄O	Ethylene oxide	1	A₁	3171	3006	0.948	100	497
		2	A₁	1580	1467	0.929	100	498
		3	A₁	1340	1267	0.945	100	499
		4	A₁	1190	1146	0.963	100	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4504

4161

0.924

LiH

Lithium Hydride

1422

1360

0.956

Na₂

Sodium diatomic

Σ_g

141

158

1.120

Boron monohydride

2407

2269

0.943

C₂

Carbon diatomic

Σ_g

1894

1827

0.965

SiH

Silylidyne

2094

1971

0.941

Cyano radical

2163

2042

0.944

N₂

Nitrogen diatomic

Σ_g

2424

2330

0.961

Σ_g

1801

1733

0.962

Phosphorus mononitride

1387

1323

0.954

Hydroxyl radical

3791

3570

0.942

LiO

lithium oxide

856

799

0.934

Carbon monoxide

2227

2143

0.962

NaO

sodium monoxide

529

SiO

Silicon monoxide

1292

1230

0.952

Mercapto radical

2735

2599

0.950

carbon monosulfide

1325

1272

0.960

Sulfur monoxide

1189

1138

0.957

1147

1054

0.919

SiS

silicon monosulfide

774

744

0.962

Hydrogen fluoride

4226

3961

0.937

Fluoromethylidyne

1380

1286

0.932

F₂

Fluorine diatomic

Σ_g

1009

894

0.886

NaF

sodium fluoride

604

529

0.875

AlF

Aluminum monofluoride

852

793

0.930

HCl

Hydrogen chloride

3040

2886

0.949

LiCl

lithium chloride

650

634

0.976

ClF

Chlorine monofluoride

800

773

0.967

NaCl

Sodium Chloride

353

361

1.023

SCl

sulfur monochloride

588

577

0.981

Cl₂

Chlorine diatomic

Σ_g

571

554

0.971

HCN

Hydrogen cyanide

3536

3312

0.937

2190

2089

0.954

846

712

0.842

HNC

hydrogen isocyanide

3929

3653

0.930

2116

2029

0.959

567

477

0.841

HCP

Phosphaethyne

3431

3217

0.938

1342

1278

0.953

772

674

0.874

H₂O

Water

A₁

3897

3657

0.939

A₁

1718

1595

0.929

B₂

4008

3756

0.937

HO₂

Hydroperoxy radical

3717

3436

0.924

1489

1392

0.935

1191

1098

0.922

CO₂

Carbon dioxide

Σ_g

1409

1333

0.946

Σ_u

2483

2349

0.946

Π_u

730

667

0.914

N₂O

Nitrous oxide

2392

2224

0.930

1346

1285

0.954

649

589

0.908

H₂S

Hydrogen sulfide

A₁

2767

2615

0.945

A₁

1252

1183

0.945

B₂

2783

2626

0.944

HBS

hydrogen boron sulfide

2896

2736

0.945

1208

1172

0.970

OCS

Carbonyl sulfide

2185

2062

0.944

892

859

0.963

572

520

0.909

SO₂

Sulfur dioxide

A₁

1225

1151

0.940

A₁

539

518

0.961

B₂

1444

1362

0.943

SSO

Disulfur monoxide

1250

1166

0.933

723

679

0.939

393

380

0.966

HOF

Hypofluorous acid

3834

3578

0.933

1450

1362

0.939

983

893

0.908

CF₂

Difluoromethylene

A₁

1311

1225

0.935

A₁

689

667

0.967

B₂

1227

1114

0.908

FNO

Nitrosyl fluoride

1882

1844

0.980

866

766

0.884

618

520

0.842

F₂O

Difluorine monoxide

A₁

1007

928

0.922

A₁

495

461

0.932

B₂

951

831

0.874

HOCl

hypochlorous acid

3861

3609

0.935

1315

1239

0.942

759

724

0.955

ClCN

chlorocyanogen

2350

2216

0.943

764

744

0.973

429

378

0.882

ClNO

Nitrosyl chloride

1877

1800

0.959

636

596

0.937

358

332

0.927

OClO

Chlorine dioxide

A₁

1011

946

0.935

A₁

467

448

0.958

B₂

1200

1110

0.925

AlH₃

aluminum trihydride

A₁'

1987

1900

0.956

A₂"

719

698

0.970

1998

1883

0.942

811

783

0.966

C₂H₂

Acetylene

Σ_g

3589

3374

0.940

Σ_g

2067

1974

0.955

Σ_u

3486

3289

0.943

Π_g

551

612

1.111

Π_u

789

730

0.926

SiH₃

Silyl radical

A₁

2270

2136

0.941

100

A₁

791

728

0.920

101

2302

2185

0.949

102

962

922

0.959

103

NH₃

Ammonia

A₁

3532

3337

0.945

104

A₁

1155

950

0.822

105

3661

3444

0.941

106

1726

1627

0.943

107

PH₃

Phosphine

A₁

2472

2323

0.940

108

A₁

1054

992

0.941

109

2479

2328

0.939

110

1176

1118

0.950

111

H₂CO

Formaldehyde

A₁

2986

2782

0.932

112

A₁

1845

1746

0.946

113

A₁

1573

1500

0.954

114

B₁

1216

1167

0.959

115

B₂

3050

2843

0.932

116

B₂

1302

1249

0.960

117

H₂O₂

Hydrogen peroxide

3855

3599

0.933

118

1481

1402

0.947

119

961

877

0.913

120

399

371

0.929

121

3856

3608

0.936

122

1381

1266

0.917

123

H₂CS

Thioformaldehyde

A₁

3150

2971

0.943

124

A₁

1522

1456

0.956

125

A₁

1109

1059

0.955

126

B₁

1037

990

0.955

127

B₂

3240

3025

0.934

128

B₂

1013

991

0.978

129

CF₂O

Carbonic difluoride

A₁

2054

1928

0.939

130

A₁

1032

965

0.935

131

A₁

604

584

0.966

132

B₁

866

774

0.893

133

B₂

1372

1249

0.910

134

B₂

649

626

0.964

135

BF₃

Borane, trifluoro-

A₁'

927

888

0.958

136

A₂"

791

691

0.873

137

1548

1449

0.936

138

498

480

0.964

139

NF₃

Nitrogen trifluoride

A₁

690

1032

1.496

140

A₁

1114

647

0.581

141

523

907

1.733

142

1042

492

0.472

143

AlF₃

Aluminum trifluoride

A₁'

724

690

0.953

144

A₂"

309

297

0.960

145

1003

935

0.932

146

230

263

1.143

147

ClNO₂

Nitryl chloride

A₁

1382

1267

0.917

148

A₁

834

793

0.950

149

A₁

431

364

0.844

150

B₁

710

652

0.918

151

B₂

1817

1684

0.927

152

B₂

437

408

0.934

153

ClF₃

Chlorine trifluoride

A₁

801

752

0.939

154

A₁

575

529

0.921

155

A₁

355

328

0.923

156

B₁

335

328

0.978

157

B₂

749

702

0.937

158

B₂

457

442

0.967

159

CCl₂O

Phosgene

A₁

1923

1827

0.950

160

A₁

597

567

0.949

161

A₁

310

285

0.918

162

B₁

612

580

0.947

163

B₂

900

849

0.943

164

B₂

461

440

0.955

165

PCl₃

Phosphorus trichloride

A₁

537

504

0.939

166

A₁

268

252

0.941

167

534

482

0.903

168

193

198

1.029

169

CH₄

Methane

A₁

3096

2917

0.942

170

1611

1534

0.952

171

T₂

3224

3019

0.936

172

T₂

1381

1306

0.945

173

CH₂NH

Methanimine

3513

3263

0.929

174

3213

3024

0.941

175

3113

2914

0.936

176

1726

1638

0.949

177

1516

1452

0.958

178

1398

1344

0.962

179

1089

1058

0.972

180

1188

1127

0.949

181

1101

1061

0.963

182

NH₂OH

hydroxylamine

3905

3650

0.935

183

3510

3294

0.938

184

1716

1605

0.935

185

1458

1353

0.928

186

1203

1115

0.927

187

993

895

0.901

188

3597

3359

0.934

189

1374

1295

0.942

190

404

386

0.954

191

CH₂CO

Ketene

A₁

3261

3070

0.942

192

A₁

2278

2152

0.945

193

A₁

1448

1388

0.959

194

A₁

1190

1118

0.939

195

B₁

620

588

0.949

196

B₁

581

528

0.909

197

B₂

3368

3166

0.940

198

B₂

1026

977

0.952

199

B₂

464

433

0.933

200

HCOOH

Formic acid

3829

3570

0.932

201

3126

2943

0.942

202

1894

1770

0.935

203

1450

1387

0.956

204

1358

1229

0.905

205

1175

1105

0.940

206

644

625

0.971

207

1103

1033

0.936

208

694

638

0.919

209

HNO₃

Nitric acid

3813

3550

0.931

210

1847

1708

0.925

211

1435

1331

0.928

212

1393

1325

0.951

213

992

879

0.886

214

707

647

0.915

215

615

579

0.941

216

827

762

0.921

217

516

456

0.884

218

CH₃F

Methyl fluoride

A₁

3091

2930

0.948

219

A₁

1531

1464

0.956

220

A₁

1074

1049

0.977

221

3182

3006

0.945

222

1543

1467

0.951

223

1230

1182

0.961

224

CH₂F₂

Methane, difluoro-

A₁

3105

2948

0.949

225

A₁

1586

1508

0.951

226

A₁

1178

1111

0.943

227

A₁

546

529

0.967

228

A₂

1328

1262

0.950

229

B₁

3168

3014

0.951

230

B₁

1230

1178

0.958

231

B₂

1530

1435

0.938

232

B₂

1201

1090

0.908

233

CHF₃

Methane, trifluoro-

A₁

3174

3036

0.957

234

A₁

1190

1117

0.938

235

A₁

727

700

0.963

236

1468

1372

0.935

237

1257

1152

0.917

238

524

507

0.968

239

SiH₃F

monofluorosilane

A₁

2312

2206

0.954

240

A₁

1031

990

0.960

241

A₁

910

872

0.958

242

2317

2196

0.948

243

995

956

0.961

244

747

728

0.975

245

CH₃Cl

Methyl chloride

A₁

3138

2966

0.945

246

A₁

1424

1355

0.951

247

A₁

771

732

0.949

248

3244

3042

0.938

249

1528

1455

0.952

250

1060

1015

0.958

251

SiH₃Cl

chlorosilane

A₁

2317

2201

0.950

252

A₁

983

949

0.966

253

A₁

565

551

0.976

254

2329

2195

0.942

255

987

954

0.967

256

681

664

0.974

257

CH₂Cl₂

Methylene chloride

A₁

3185

2999

0.942

258

A₁

1510

1467

0.972

259

A₁

745

717

0.962

260

A₁

293

282

0.961

261

A₂

1220

1153

0.945

262

B₁

3262

3040

0.932

263

B₁

929

898

0.967

264

B₂

1333

1268

0.951

265

B₂

816

758

0.929

266

SiH₂Cl₂

dichlorosilane

A₁

2341

2224

0.950

267

A₁

986

954

0.968

268

A₁

543

527

0.971

269

A₁

190

188

0.988

270

A₂

737

710

0.964

271

B₁

2355

2237

0.950

272

B₁

614

602

0.980

273

B₂

907

876

0.965

274

B₂

610

590

0.968

275

CHCl₃

Chloroform

A₁

3238

3034

0.937

276

A₁

696

680

0.976

277

A₁

381

366

0.961

278

1286

1220

0.949

279

831

774

0.931

280

270

260

0.961

281

CF₂Cl₂

difluorodichloromethane

A₁

1192

1101

0.923

282

A₁

693

667

0.962

283

A₁

475

458

0.965

284

A₁

269

262

0.972

285

A₂

334

322

0.963

286

B₁

954

902

0.945

287

B₁

455

437

0.961

288

B₂

1282

1159

0.904

289

B₂

446

0.999

290

SiHCl₃

Trichlorosilane

A₁

2373

2261

0.953

291

A₁

510

499

0.979

292

A₁

256

254

0.991

293

831

811

0.976

294

623

600

0.963

295

177

176

0.995

296

C₂H₄

Ethylene

A_g

3220

3026

0.940

297

A_g

1711

1623

0.949

298

A_g

1402

1342

0.958

299

A_u

1077

1023

0.950

300

B_1u

3200

2989

0.934

301

B_1u

1499

1444

0.963

302

B_2g

971

940

0.968

303

B_2u

3307

3105

0.939

304

B_2u

838

826

0.986

305

B_3g

3281

3086

0.940

306

B_3g

1260

1217

0.966

307

B_3u

992

949

0.957

308

C₄H₂

Diacetylene

Π_g

633

627

0.990

309

Π_g

522

482

0.924

310

Π_u

623

630

1.011

311

Π_u

225

231

1.025

312

N₂H₄

Hydrazine

3633

3398

0.935

313

3536

3329

0.941

314

1733

1642

0.948

315

1387

1275

0.919

316

1166

1076

0.923

317

902

780

0.865

318

418

377

0.901

319

3638

3350

0.921

320

3526

3314

0.940

321

1721

1628

0.946

322

1347

1275

0.946

323

1077

966

0.897

324

CH₃CN

Acetonitrile

A₁

3122

2954

0.946

325

A₁

2394

2267

0.947

326

A₁

1451

1385

0.954

327

A₁

945

920

0.974

328

3209

3009

0.938

329

1523

1448

0.950

330

1095

1041

0.950

331

418

362

0.866

332

CH₃OH

Methyl alcohol

3926

3681

0.938

333

3187

3000

0.941

334

3064

2844

0.928

335

1561

1477

0.946

336

1524

1455

0.955

337

1423

1345

0.945

338

1126

1060

0.941

339

1093

1033

0.945

340

3120

2960

0.949

341

1547

1477

0.955

342

1208

1165

0.964

343

329

200

0.609

344

CHONH₂

formamide

3826

3564

0.931

345

3684

3439

0.934

346

3026

2854

0.943

347

1875

1754

0.936

348

1647

1577

0.958

349

1464

1390

0.949

350

1301

1258

0.967

351

1077

1046

0.971

352

572

581

1.016

353

1094

1021

0.933

354

651

603

0.926

355

75i

289

-3.845

356

CH₃SH

Methanethiol

3216

3000

0.933

357

3121

2931

0.939

358

2760

2597

0.941

359

1534

1475

0.962

360

1402

1335

0.953

361

1127

1074

0.953

362

818

803

0.981

363

748

708

0.946

364

3217

3000

0.933

365

1523

1430

0.939

366

1001

976

0.975

367

CH₂CHF

Ethene, fluoro-

3338

3115

0.933

368

3264

3080

0.944

369

3234

3052

0.944

370

1757

1654

0.941

371

1451

1380

0.951

372

1367

1306

0.955

373

1215

1156

0.952

374

970

929

0.958

375

487

483

0.992

376

999

940

0.941

377

898

863

0.961

378

751

711

0.946

379

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3262

3070

0.941

380

A₁

1840

1728

0.939

381

A₁

1440

1360

0.944

382

A₁

975

926

0.949

383

A₁

568

550

0.968

384

A₂

750

714

0.952

385

B₁

846

803

0.950

386

B₁

677

611

0.903

387

B₂

3369

3154

0.936

388

B₂

1409

1302

0.924

389

B₂

995

955

0.960

390

B₂

444

438

0.986

391

C₂H₃Cl

Ethene, chloro-

3321

3121

0.940

392

3283

3086

0.940

393

3223

3030

0.940

394

1699

1608

0.947

395

1436

1368

0.952

396

1329

1279

0.962

397

1064

1030

0.968

398

749

720

0.961

399

403

395

0.981

400

1000

941

0.941

401

946

896

0.947

402

645

620

0.961

403

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3236

3035

0.938

404

A₁

1708

1627

0.953

405

A₁

1438

1400

0.973

406

A₁

627

603

0.961

407

A₁

305

299

0.979

408

A₂

723

686

0.949

409

B₁

931

875

0.940

410

B₁

479

460

0.961

411

B₂

3338

3130

0.938

412

B₂

1142

1095

0.959

413

B₂

841

800

0.952

414

B₂

381

372

0.976

415

CHClCHCl

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

A₁

3296

3077

0.934

416

A₁

1701

1587

0.933

417

A₁

1238

1179

0.953

418

A₁

747

711

0.951

419

A₁

172

173

1.008

420

A₂

933

876

0.939

421

A₂

427

406

0.951

422

B₁

737

697

0.946

423

B₂

3274

3072

0.938

424

B₂

1347

1303

0.967

425

B₂

894

857

0.959

426

B₂

588

571

0.971

427

CH₃CCH

propyne

A₁

3542

3334

0.941

428

A₁

3106

2918

0.940

429

A₁

2257

2124

0.941

430

A₁

1454

1382

0.951

431

A₁

958

931

0.972

432

3183

3008

0.945

433

1530

1452

0.949

434

1084

1053

0.971

435

629

633

1.007

436

336

328

0.977

437

CH₃NH₂

methyl amine

3566

3361

0.942

438

3144

2961

0.942

439

3056

2820

0.923

440

1709

1623

0.950

441

1550

1473

0.951

442

1500

1430

0.953

443

1216

1130

0.929

444

1099

1044

0.950

445

899

780

0.868

446

3648

3427

0.939

447

3182

2985

0.938

448

1568

1485

0.947

449

1387

1335

0.963

450

999

451

322

268

0.832

452

C₃H₃N

acrylonitrile

3321

3125

0.941

453

3257

3078

0.945

454

3223

3042

0.944

455

2378

2239

0.941

456

1709

1615

0.945

457

1471

1416

0.962

458

1341

1282

0.956

459

1125

1096

0.974

460

891

869

0.975

461

586

570

0.972

462

249

242

0.972

463

1027

972

0.947

464

1004

954

0.951

465

737

683

0.927

466

386

362

0.938

467

CH₃PH₂

Methyl phosphine

3207

3000

0.935

468

3110

2938

0.945

469

2457

2297

0.935

470

1521

1450

0.953

471

1367

1238

0.905

472

1154

1086

0.941

473

1025

977

0.953

474

757

740

0.977

475

710

677

0.953

476

3194

2992

0.937

477

2462

2312

0.939

478

1524

1450

0.952

479

1063

1017

0.957

480

237

207

0.874

481

CH₃CHO

Acetaldehyde

3218

3014

0.936

482

3099

2923

0.943

483

2974

2716

0.913

484

1864

1743

0.935

485

1508

1433

0.950

486

1463

1395

0.953

487

1419

1352

0.953

488

1157

1114

0.963

489

917

867

0.945

490

509

1.000

491

3172

2964

0.934

492

1518

1431

0.943

493

1163

1102

0.948

494

799

764

0.956

495

167

150

0.898

496

C₂H₄O

Ethylene oxide

A₁

3171

3006

0.948

100

497

A₁

1580

1467

0.929

100

498

A₁

1340

1267

0.945

100

499

A₁

1190

1146

0.963

100

500

A₁

937

857

0.914

100

501

A₂

3248

3063

0.943

100

502

A₂

1202

1050

0.874

100

503

A₂

1078

1020

0.946

100

504

B₁

3263

3065

0.939

100

505

B₁

1204

1146

0.952

100

506

B₁

836

797

0.953

100

507

B₂

3161

3006

0.951

100

508

B₂

1536

1459

0.950

100

509

B₂

1184

1159

0.979

100

510

B₂

902

824

0.913

100

511

CH₃ONO

Methyl nitrite

3234

3037

0.939

101

512

3117

2950

0.946

101

513

1724

1613

0.936

101

514

1538

1454

0.945

101

515

1487

1408

0.947

101

516

1230

1239

1.007

101

517

1086

991

0.912

101

518

922

838

0.909

101

519

764

627

0.821

101

520

384

346

0.902

101

521

3202

2991

0.934

101

522

1525

1438

0.943

101

523

1198

1143

0.954

101

524

364

101

525

241

186

0.771

101

526

C₂H₄S

Thiirane

A₁

3200

3014

0.942

102

527

A₁

1529

1457

0.953

102

528

A₁

671

627

0.935

102

529

B₁

853

824

0.967

102

530

B₂

3195

3013

0.943

102

531

B₂

1104

1051

0.952

102

532

CH₃COCl

Acetyl Chloride

3227

3027

0.938

103

533

3120

2948

0.945

103

534

1931

1818

0.941

103

535

1505

1415

0.940

103

536

1431

1368

0.956

103

537

1153

1108

0.961

103

538

995

956

0.960

103

539

633

604

0.955

103

540

465

445

0.956

103

541

352

348

0.988

103

542

3207

2990

0.932

103

543

1513

1431

0.946

103

544

1074

1032

0.961

103

545

540

518

0.958

103

546

155

166

1.072

103

547

C₂H₆

Ethane

A_1g

3102

2954

0.952

104

548

A_1g

1468

1388

0.946

104

549

A_1g

1038

995

0.958

104

550

A_1u

317

289

0.913

104

551

A_2u

3102

2896

0.934

104

552

A_2u

1445

1379

0.954

104

553

E_g

3167

2969

0.937

104

554

E_g

1552

1468

0.946

104

555

E_g

1253

1190

0.949

104

556

E_u

3189

2985

0.936

104

557

E_u

1554

1469

0.945

104

558

E_u

841

822

0.977

104

559

CH₃COOH

Acetic acid

3846

3583

0.932

105

560

3239

3051

0.942

105

561

3122

2944

0.943

105

562

1907

1788

0.937

105

563

1516

1430

0.943

105

564

1461

1382

0.946

105

565

1391

1264

0.909

105

566

1256

1182

0.941

105

567

1033

989

0.957

105

568

896

847

0.946

105

569

598

657

1.098

105

570

426

105

571

3200

2996

0.936

105

572

1522

1430

0.940

105

573

1103

1048

0.950

105

574

691

642

0.929

105

575

568

534

0.941

105

576

104

0.898

105

577

CH₃OCHO

methyl formate

3228

3045

0.943

106

578

3120

2969

0.952

106

579

3115

2943

0.945

106

580

1871

1754

0.937

106

581

1543

1454

0.942

106

582

1510

1445

0.957

106

583

1441

1371

0.951

106

584

1287

1207

0.938

106

585

1231

1166

0.947

106

586

992

925

0.933

106

587

800

767

0.958

106

588

317

318

1.004

106

589

3204

3012

0.940

106

590

1531

1443

0.942

106

591

1216

1168

0.961

106

592

1094

1032

0.944

106

593

351

332

0.945

106

594

165

130

0.789

106

595

CH₃CHF₂

Ethane, 1,1-difluoro-

3212

3015

0.939

107

596

3122

2975

0.953

107

597

3117

2964

0.951

107

598

1529

1457

0.953

107

599

1486

1413

0.951

107

600

1430

1357

0.949

107

601

1216

1171

0.963

107

602

1187

1140

0.961

107

603

904

868

0.961

107

604

584

569

0.974

107

605

478

468

0.980

107

606

3210

107

607

1533

107

608

1453

1362

0.937

107

609

1229

1135

0.923

107

610

1006

942

0.937

107

611

384

107

612

250

107

613

CH₃CH₂Cl

Ethyl chloride

3186

2967

0.931

108

614

3152

2946

0.935

108

615

3105

2881

0.928

108

616

1546

1463

0.947

108

617

1535

1448

0.943

108

618

1453

1385

0.953

108

619

1356

1289

0.950

108

620

1120

1081

0.965

108

621

1020

974

0.955

108

622

714

677

0.948

108

623

341

336

0.984

108

624

3219

3014

0.936

108

625

3196

2986

0.934

108

626

1533

1448

0.945

108

627

1313

1251

0.953

108

628

1110

974

0.878

108

629

805

786

0.977

108

630

270

251

0.930

108

631

C₃H₆

Cyclopropane

A₁'

3213

3038

0.945

109

632

A₁'

1561

1479

0.948

109

633

A₁'

1252

1188

0.949

109

634

A₁"

1191

1126

0.946

109

635

A₂'

1116

1070

0.959

109

636

A₂"

3305

3103

0.939

109

637

A₂"

870

854

0.982

109

638

3202

3025

0.945

109

639

1504

1438

0.956

109

640

1089

1029

0.944

109

641

929

866

0.932

109

642

3286

3082

0.938

109

643

1243

1188

0.956

109

644

756

739

0.978

109

645

CH₂CHCH₃

Propene

3291

3090

0.939

110

646

3212

3013

0.938

110

647

3200

2991

0.935

110

648

3179

2954

0.929

110

649

3090

2871

0.929

110

650

1744

1650

0.946

110

651

1540

1470

0.954

110

652

1485

1420

0.956

110

653

1444

1378

0.954

110

654

1348

1297

0.962

110

655

1217

1171

0.962

110

656

963

1.000

110

657

951

920

0.968

110

658

426

428

1.006

110

659

3154

2954

0.936

110

660

1530

1443

0.943

110

661

1095

1045

0.955

110

662

1047

991

0.947

110

663

957

912

0.953

110

664

598

578

0.967

110

665

206

174

0.846

110

666

CH₃CH₂OH

Ethanol

3919

3653

0.932

111

667

3190

2984

0.936

111

668

3107

2939

0.946

111

669

3050

2900

0.951

111

670

1576

1490

0.946

111

671

1548

1464

0.945

111

672

1505

1412

0.938

111

673

1439

1371

0.953

111

674

1313

1256

0.957

111

675

1160

1091

0.940

111

676

1075

1028

0.956

111

677

935

888

0.949

111

678

422

417

0.987

111

679

3196

2991

0.936

111

680

3083

2910

0.944

111

681

1530

1446

0.945

111

682

1339

1275

0.952

111

683

1216

1161

0.954

111

684

838

812

0.969

111

685

302

251

0.831

111

686

254

200

0.787

111

687

CH₃OCH₃

Dimethyl ether

A₁

3183

2996

0.941

112

688

A₁

3049

2817

0.924

112

689

A₁

1566

1464

0.935

112

690

A₁

1535

1452

0.946

112

691

A₁

1311

1244

0.949

112

692

A₁

993

928

0.934

112

693

A₁

433

418

0.966

112

694

A₂

3099

2952

0.953

112

695

A₂

1532

1464

0.955

112

696

A₂

1201

1150

0.958

112

697

A₂

227

203

0.895

112

698

B₁

3096

2925

0.945

112

699

B₁

1541

1464

0.950

112

700

B₁

1234

1179

0.955

112

701

B₁

270

242

0.896

112

702

B₂

3181

2996

0.942

112

703

B₂

3039

2817

0.927

112

704

B₂

1550

1464

0.944

112

705

B₂

1500

1452

0.968

112

706

B₂

1255

1227

0.977

112

707

B₂

1162

1102

0.949

112

708

CH₃CH₂SH

ethanethiol

3184

2966

0.932

113

709

3198

2980

0.932

113

710

3176

2967

0.934

113

711

3128

2872

0.918

113

712

3103

2872

0.925

113

713

3170

2930

0.924

113

714

3127

2902

0.928

113

715

2757

2580

0.936

113

716

1549

1453

0.938

113

717

3097

2875

0.928

113

718

2752

2591

0.942

113

719

1534

1453

0.947

113

720

1454

1385

0.953

113

721

1545

1462

0.947

113

722

1539

1452

0.944

113

723

1338

1309

0.978

113

724

1144

1097

0.959

113

725

1523

1437

0.944

113

726

1453

1377

0.948

113

727

1028

978

0.951

113

728

889

870

0.979

113

729

1345

1269

0.943

113

730

1318

1246

0.945

113

731

712

660

0.927

113

732

311

332

1.068

113

733

1152

1093

0.949

113

734

1099

1051

0.956

113

735

3196

2966

0.928

113

736

3174

2930

0.923

113

737

1021

970

0.950

113

738

898

867

0.966

113

739

1541

1453

0.943

113

740

1306

1269

0.972

113

741

753

735

0.976

113

742

697

658

0.944

113

743

1075

1049

0.976

113

744

808

745

0.922

113

745

338

319

0.945

113

746

267

113

747

220

113

748

CH₃SCH₃

Dimethyl sulfide

A₁

3204

2997

0.936

114

749

A₁

3100

2925

0.943

114

750

A₁

1534

1447

0.943

114

751

A₁

1411

1337

0.948

114

752

A₁

1080

1030

0.954

114

753

A₁

735

695

0.946

114

754

A₁

274

280

1.022

114

755

A₂

3191

2970

0.931

114

756

A₂

1513

1427

0.943

114

757

A₂

984

946

0.961

114

758

A₂

200

175

0.876

114

759

B₁

3185

2970

0.932

114

760

B₁

1522

1439

0.945

114

761

B₁

1017

973

0.957

114

762

B₁

200

183

0.917

114

763

B₂

3204

2999

0.936

114

764

B₂

3103

2919

0.941

114

765

B₂

1527

1442

0.945

114

766

B₂

1387

1315

0.948

114

767

B₂

941

903

0.960

114

768

B₂

790

742

0.939

114

769

C₄H₆

Cyclobutene

A₁

3278

3060

0.933

115

770

A₁

3115

2935

0.942

115

771

A₁

1656

1570

0.948

115

772

A₁

1533

1450

0.946

115

773

A₁

1258

1276

1.014

115

774

A₁

1161

1186

1.022

115

775

A₁

1031

1113

1.079

115

776

A₁

934

886

0.948

115

777

A₂

3157

2955

0.936

115

778

A₂

1221

1276

1.045

115

779

A₂

1065

1081

1.015

115

780

A₂

959

850

0.887

115

781

A₂

318

325

1.021

115

782

B₁

3171

2955

0.932

115

783

B₁

1138

1074

0.944

115

784

B₁

894

846

0.946

115

785

B₁

670

635

0.947

115

786

B₂

3246

3047

0.939

115

787

B₂

3109

2916

0.938

115

788

B₂

1512

1427

0.944

115

789

B₂

1352

1294

0.957

115

790

B₂

1265

1214

0.959

115

791

B₂

931

888

0.953

115

792

B₂

878

740

0.843

115

793

C₄H₆

Methylenecyclopropane

A₁

3198

3010

0.941

116

794

A₁

3184

3002

0.943

116

795

A₁

1892

1743

0.921

116

796

A₁

1522

1437

0.944

116

797

A₁

1477

1410

0.955

116

798

A₁

1102

1036

0.940

116

799

A₁

1071

1002

0.936

116

800

A₁

774

723

0.934

116

801

A₂

3261

3051

0.936

116

802

A₂

1208

1144

0.947

116

803

A₂

981

937

0.955

116

804

A₂

635

616

0.970

116

805

B₁

3273

3071

0.938

116

806

B₁

1130

1072

0.949

116

807

B₁

944

889

0.942

116

808

B₁

776

748

0.964

116

809

B₁

313

360

1.151

116

810

B₂

3283

3086

0.940

116

811

B₂

3180

2999

0.943

116

812

B₂

1484

1353

0.912

116

813

B₂

1180

1174

0.995

116

814

B₂

1106

1125

1.017

116

815

B₂

936

792

0.846

116

816

B₂

364

290

0.796

116

817

C₄H₆

Bicyclo[1.1.0]butane

A₁

3328

3131

0.941

117

818

A₁

3238

3044

0.940

117

819

A₁

3136

2935

0.936

117

820

A₁

1568

1501

0.957

117

821

A₁

1336

1266

0.947

117

822

A₁

1138

1081

0.949

117

823

A₁

917

839

0.914

117

824

A₁

713

657

0.922

117

825

A₁

437

423

0.966

117

826

A₂

1209

1172

0.969

117

827

A₂

1111

1063

0.957

117

828

A₂

957

909

0.950

117

829

A₂

890

838

0.941

117

830

B₁

3314

3120

0.941

117

831

B₁

1209

1110

0.918

117

832

B₁

1165

1092

0.937

117

833

B₁

1031

980

0.950

117

834

B₁

788

737

0.935

117

835

B₂

3239

3044

0.940

117

836

B₂

3140

2969

0.946

117

837

B₂

1526

1485

0.973

117

838

B₂

1357

1261

0.929

117

839

B₂

1129

1081

0.957

117

840

B₂

966

935

0.968

117

841

CH₃CH₂NH₂

Ethylamine

3550

3345

0.942

118

842

3168

2985

0.942

118

843

3104

2840

0.915

118

844

3086

2860

0.927

118

845

1706

1622

0.951

118

846

1552

1487

0.958

118

847

1535

1465

0.954

118

848

1450

1378

0.950

118

849

1417

1397

0.986

118

850

1193

1016

0.852

118

851

1113

1086

0.976

118

852

939

892

0.950

118

853

904

773

0.855

118

854

410

403

0.982

118

855

3632

3412

0.939

118

856

3171

2924

0.922

118

857

3141

2906

0.925

118

858

1542

1455

0.944

118

859

1431

1238

0.865

118

860

1304

1293

0.992

118

861

1032

1117

1.082

118

862

793

816

1.029

118

863

306

259

0.846

118

864

264

218

0.826

118

865

CH₃CH₂CHO

Propanal

3193

2981

0.934

119

866

3114

2904

0.933

119

867

3087

2895

0.938

119

868

2970

2809

0.946

119

869

1859

1743

0.938

119

870

1546

1460

0.945

119

871

1503

1416

0.942

119

872

1463

1390

0.950

119

873

1446

1376

0.952

119

874

1408

1335

0.948

119

875

1145

1093

0.955

119

876

1029

993

0.965

119

877

889

848

0.954

119

878

683

668

0.978

119

879

264

271

1.027

119

880

3201

2992

0.935

119

881

3123

2942

0.942

119

882

1542

1451

0.941

119

883

1321

1250

0.947

119

884

1178

1118

0.949

119

885

926

892

0.963

119

886

694

660

0.951

119

887

246

220

0.896

119

888

151

135

0.893

119

889

C₃H₆S

Thietane

3203

2994

0.935

120

890

3175

2972

0.936

120

891

3136

2946

0.940

120

892

3121

2903

0.930

120

893

1549

1470

0.949

120

894

1523

1452

0.954

120

895

1291

1224

0.948

120

896

1243

1183

0.952

120

897

1015

975

0.960

120

898

978

933

0.954

120

899

885

845

0.954

120

900

733

700

0.955

120

901

551

529

0.959

120

902

160

120

903

3197

2994

0.936

120

904

3134

2950

0.941

120

905

1524

1454

0.954

120

906

1350

1281

0.949

120

907

1292

1229

0.951

120

908

1225

1165

0.951

120

909

1067

1011

0.948

120

910

1021

986

0.966

120

911

844

823

0.975

120

912

721

677

0.939

120

913

C₃H₈

Propane

A₁

3173

2977

0.938

121

914

A₁

3095

2962

0.957

121

915

A₁

3093

2887

0.933

121

916

A₁

1560

1476

0.946

121

917

A₁

1538

1462

0.950

121

918

A₁

1462

1392

0.952

121

919

A₁

1210

1158

0.957

121

920

A₁

909

869

0.956

121

921

A₁

374

369

0.986

121

922

A₂

3166

2967

0.937

121

923

A₂

1539

1451

0.943

121

924

A₂

1357

1278

0.942

121

925

A₂

932

940

1.008

121

926

A₂

235

216

0.920

121

927

B₁

3175

2973

0.936

121

928

B₁

3129

2968

0.948

121

929

B₁

1556

1472

0.946

121

930

B₁

1245

1192

0.957

121

931

B₁

765

748

0.977

121

932

B₁

286

268

0.936

121

933

B₂

3170

2968

0.936

121

934

B₂

3091

2887

0.934

121

935

B₂

1546

1464

0.947

121

936

B₂

1451

1378

0.950

121

937

B₂

1404

1338

0.953

121

938

B₂

1101

1054

0.957

121

939

B₂

956

922

0.965

121

940

C₃H₇N

Cyclopropylamine

3561

3348

0.940

122

941

3306

3100

0.938

122

942

3210

3032

0.945

122

943

3153

2975

0.943

122

944

1702

1617

0.950

122

945

1549

1456

0.940

122

946

1451

1374

0.947

122

947

1276

1214

0.952

122

948

1213

1168

0.963

122

949

1088

1150

1.057

122

950

1048

1020

0.974

122

951

898

989

1.102

122

952

848

805

0.950

122

953

791

762

0.963

122

954

413

408

0.988

122

955

3644

3412

0.936

122

956

3294

3100

0.941

122

957

3202

3023

0.944

122

958

1485

1424

0.959

122

959

1307

1104

0.845

122

960

1227

1045

0.852

122

961

1166

1026

0.880

122

962

1101

940

0.853

122

963

946

884

0.935

122

964

864

830

0.961

122

965

411

396

0.964

122

966

286

254

0.889

122

967

CH₃CHClCH₃

Propane, 2-chloro-

3202

3005

0.939

123

968

3183

2955

0.928

123

969

3151

2927

0.929

123

970

3102

2878

0.928

123

971

1552

1472

0.949

123

972

1539

1454

0.945

123

973

1460

1390

0.952

123

974

1329

1270

0.956

123

975

1220

1163

0.953

123

976

1111

1065

0.959

123

977

936

888

0.948

123

978

669

633

0.946

123

979

432

418

0.967

123

980

347

336

0.967

123

981

285

253

0.888

123

982

3197

2997

0.937

123

983

3177

2985

0.940

123

984

3098

2947

0.951

123

985

1531

1472

0.961

123

986

1528

1454

0.951

123

987

1449

1377

0.950

123

988

1398

1334

0.954

123

989

1187

1123

0.946

123

990

984

972

0.988

123

991

964

936

0.971

123

992

333

317

0.951

123

993

259

276

1.066

123

994

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3202

2989

0.933

124

995

A₁

3184

2941

0.924

124

996

A₁

3087

2911

0.943

124

997

A₁

1763

1661

0.942

124

998

A₁

1545

1470

0.951

124

999

A₁

1484

1416

0.954

124

1000

A₁

1448

1366

0.944

124

1001

A₁

1110

1064

0.959

124

1002

A₁

839

801

0.954

124

1003

A₁

379

383

1.011

124

1004

A₂

3145

2970

0.944

124

1005

A₂

1521

1459

0.959

124

1006

A₂

1049

1076

1.026

124

1007

A₂

723

124

1008

A₂

181

193

1.065

124

1009

B₁

3148

2945

0.936

124

1010

B₁

1539

1444

0.939

124

1011

B₁

1127

1079

0.957

124

1012

B₁

942

890

0.945

124

1013

B₁

438

429

0.978

124

1014

B₁

216

196

0.906

124

1015

B₂

3287

3086

0.939

124

1016

B₂

3182

2980

0.937

124

1017

B₂

3082

2893

0.939

124

1018

B₂

1532

1458

0.952

124

1019

B₂

1455

1381

0.949

124

1020

B₂

1334

1282

0.961

124

1021

B₂

1012

1043

1.031

124

1022

B₂

990

974

0.984

124

1023

B₂

435

430

0.989

124

1024

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3219

3033

0.942

125

1025

A₁

3202

2965

0.926

125

1026

A₁

3096

2878

0.930

125

1027

A₁

1778

1669

0.939

125

1028

A₁

1544

1448

0.938

125

1029

A₁

1461

1397

0.957

125

1030

A₁

1316

1261

0.958

125

1031

A₁

1046

986

0.943

125

1032

A₁

890

880

0.989

125

1033

A₁

297

290

0.975

125

1034

A₂

3151

2988

0.948

125

1035

A₂

1534

1464

0.955

125

1036

A₂

1085

1037

0.956

125

1037

A₂

1024

880

0.859

125

1038

A₂

401

396

0.988

125

1039

B₁

3152

2965

0.941

125

1040

B₁

1537

1448

0.942

125

1041

B₁

1093

986

0.902

125

1042

B₁

715

673

0.941

125

1043

B₂

3198

3033

0.948

125

1044

B₂

3183

2965

0.931

125

1045

B₂

3092

2900

0.938

125

1046

B₂

1537

1448

0.942

125

1047

B₂

1473

1420

0.964

125

1048

B₂

1421

1397

0.983

125

1049

B₂

1181

1135

0.961

125

1050

B₂

1010

986

0.977

125

1051

B₂

571

583

1.022

125

1052

CH₃CH₂CH₂CN

Butanenitrile

3182

2977

0.935

126

1053

3118

2895

0.928

126

1054

3110

2888

0.929

126

1055

3098

2883

0.931

126

1056

2390

2263

0.947

126

1057

1554

1472

0.947

126

1058

1539

1457

0.947

126

1059

1517

1438

0.948

126

1060

1459

1393

0.955

126

1061

1432

1346

0.940

126

1062

1338

1334

0.997

126

1063

1150

1100

0.957

126

1064

1092

1053

0.964

126

1065

986

920

0.933

126

1066

907

842

0.928

126

1067

557

551

0.990

126

1068

358

1.000

126

1069

175

126

1070

3182

2986

0.939

126

1071

3165

2964

0.936

126

1072

3148

2950

0.937

126

1073

1548

1469

0.949

126

1074

1371

1267

0.924

126

1075

1301

1234

0.949

126

1076

1165

1083

0.930

126

1077

899

871

0.969

126

1078

761

764

1.005

126

1079

434

370

0.853

126

1080

257

126

1081

107

126

1082

N(CH₃)₃

Trimethylamine

A₁

3132

2953

0.943

127

1083

A₁

3014

2775

0.921

127

1084

A₁

1554

1459

0.939

127

1085

A₁

1524

1444

0.948

127

1086

A₁

1249

1186

0.950

127

1087

A₁

872

828

0.950

127

1088

A₁

377

367

0.972

127

1089

A₂

3170

2977

0.939

127

1090

A₂

1542

1453

0.942

127

1091

A₂

1098

1046

0.953

127

1092

A₂

271

255

0.941

127

1093

3175

2981

0.939

127

1094

3128

2953

0.944

127

1095

3004

2776

0.924

127

1096

1562

1471

0.942

127

1097

1534

1444

0.941

127

1098

1482

1409

0.951

127

1099

1353

1275

0.942

127

1100

1156

1103

0.955

127

1101

1043

0.947

127

1102

433

424

0.978

127

1103

293

281

0.958

127

1104

CH₃CH(CH₃)CH₃

Isobutane

A₁

3169

2965

0.936

128

1105

A₁

3090

2904

0.940

128

1106

A₁

3081

2880

0.935

128

1107

A₁

1562

1477

0.946

128

1108

A₁

1468

1394

0.950

128

1109

A₁

1242

1177

0.948

128

1110

A₁

832

797

0.958

128

1111

A₁

440

426

0.968

128

1112

A₂

3164

128

1113

A₂

1531

128

1114

A₂

983

128

1115

A₂

234

198

0.846

128

1116

3168

2962

0.935

128

1117

3160

2951

0.934

128

1118

3085

2887

0.936

128

1119

1556

1468

0.944

128

1120

1537

1459

0.949

128

1121

1447

1371

0.948

128

1122

1400

1330

0.950

128

1123

1232

1166

0.947

128

1124

1013

961

0.949

128

1125

948

918

0.968

128

1126

372

367

0.986

128

1127

278

280

1.006

128

1128

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.

900

800

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
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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
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