CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

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

Scale factor	How many	Source
Molecules	Vibrations
0.946 ± 0.018	123	1127	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.946 ± 0.018

123

1127

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4504	4161	0.924	1	1
LiH	Lithium Hydride	1	Σ	1415	1360	0.961	2	2
Na₂	Sodium diatomic	1	Σ_g	151	158	1.044	3	3
BH	Boron monohydride	1	Σ	2396	2269	0.947	4	4
CN	Cyano radical	1	Σ	2156	2042	0.947	5	5
N₂	Nitrogen diatomic	1	Σ_g	2433	2330	0.958	6	6
PN	Phosphorus mononitride	1	Σ	1381	1323	0.958	7	7
OH	Hydroxyl radical	1	Σ	3786	3570	0.943	8	8
CO	Carbon monoxide	1	Σ	2223	2143	0.964	9	9
SiO	Silicon monoxide	1	Σ	1285	1230	0.957	10	10
HS	Mercapto radical	1	Σ	2728	2599	0.953	11	11
CS	carbon monosulfide	1	Σ	1318	1272	0.965	12	12
SO	Sulfur monoxide	1	Σ	1178	1138	0.966	13	13
SiS	silicon monosulfide	1	Σ	768	744	0.970	14	14
HF	Hydrogen fluoride	1	Σ	4226	3961	0.937	15	15
CF	Fluoromethylidyne	1	Σ	1371	1286	0.938	16	16
F₂	Fluorine diatomic	1	Σ_g	1007	894	0.887	17	17
AlF	Aluminum monofluoride	1	Σ	848	793	0.934	18	18
HCl	Hydrogen chloride	1	Σ	3031	2886	0.952	19	19
ClO	Monochlorine monoxide	1	Σ	832	843	1.012	20	20
ClF	Chlorine monofluoride	1	Σ	792	773	0.977	21	21
NaCl	Sodium Chloride	1	Σ	362	361	0.998	22	22
Cl₂	Chlorine diatomic	1	Σ_g	568	554	0.977	23	23
HCN	Hydrogen cyanide	1	Σ	3519	3312	0.941	24	24
		2	Σ	2181	2089	0.958	24	25
		3	Π	787	712	0.904	24	26
HNC	hydrogen isocyanide	1	Σ	3915	3653	0.933	25	27
		2	Σ	2111	2029	0.961	25	28
		3	Π	550	477	0.867	25	29
HCP	HCP	1	Σ	3412	3217	0.943	26	30
		2	Σ	1334	1278	0.958	26	31
		3	Π	748	674	0.901	26	32
H₂O	Water	1	A₁	3891	3657	0.940	27	33
		2	A₁	1717	1595	0.929	27	34
		3	B₂	4001	3756	0.939	27	35
HNO	Nitrosyl hydride	1	A'	2992	2684	0.897	28	36
		2	A'	1675	1565	0.935	28	37
		3	A'	1596	1501	0.940	28	38
CO₂	Carbon dioxide	1	Σ_g	1400	1333	0.952	29	39
		2	Σ_u	2463	2349	0.954	29	40
		3	Π_u	708	667	0.942	29	41
N₂O	Nitrous oxide	1	Σ	2378	2224	0.935	30	42
		2	Σ	1340	1285	0.959	30	43
		3	Π	635	589	0.928	30	44
H₂S	Hydrogen sulfide	1	A₁	2754	2615	0.949	31	45
		2	A₁	1247	1183	0.948	31	46
		3	B₂	2770	2626	0.948	31	47
HBS	hydrogen boron sulfide	1	Σ	2885	2736	0.948	32	48
		2	Σ	1203	1172	0.974	32	49
OCS	Carbonyl sulfide	1	Σ	2169	2062	0.951	33	50
		2	Σ	880	859	0.976	33	51
		3	Π	551	520	0.944	33	52
SO₂	Sulfur dioxide	1	A₁	1216	1151	0.947	34	53
		2	A₁	535	518	0.967	34	54
		3	B₂	1435	1362	0.949	34	55
SSO	Disulfur monoxide	1	A'	1239	1166	0.942	35	56
		2	A'	716	679	0.948	35	57
		3	A'	391	380	0.972	35	58
HOF	Hypofluorous acid	1	A'	3827	3578	0.935	36	59
		2	A'	1447	1362	0.942	36	60
		3	A'	982	893	0.910	36	61
CF₂	Difluoromethylene	1	A₁	1306	1225	0.938	37	62
		2	A₁	686	667	0.972	37	63
		3	B₂	1218	1114	0.915	37	64
FNO	Nitrosyl fluoride	1	A'	1878	1844	0.982	38	65
		2	A'	865	766	0.886	38	66
		3	A'	616	520	0.844	38	67
F₂O	Difluorine monoxide	1	A₁	1006	928	0.922	39	68
		2	A₁	494	461	0.934	39	69
		3	B₂	951	831	0.874	39	70
HOCl	hypochlorous acid	1	A'	3855	3609	0.936	40	71
		2	A'	1313	1239	0.944	40	72
		3	A'	751	724	0.965	40	73
ClCN	chlorocyanogen	1	Σ	2333	2216	0.950	41	74
		2	Σ	754	744	0.987	41	75
		3	Π	404	378	0.935	41	76
ClNO	Nitrosyl chloride	1	A'	1879	1800	0.958	42	77
		2	A'	632	596	0.943	42	78
		3	A'	357	332	0.931	42	79
OClO	Chlorine dioxide	1	A₁	999	946	0.946	43	80
		2	A₁	463	448	0.967	43	81
		3	B₂	1182	1110	0.939	43	82
C₂H₂	Acetylene	1	Σ_g	3579	3374	0.943	44	83
		2	Σ_g	2064	1974	0.957	44	84
		3	Σ_u	3479	3289	0.945	44	85
		4	Π_g	550	612	1.112	44	86
		5	Π_u	790	730	0.924	44	87
NH₃	Ammonia	1	A₁	3520	3337	0.948	45	88
		2	A₁	1152	950	0.825	45	89
		3	E	3648	3444	0.944	45	90
		4	E	1719	1627	0.947	45	91
PH₃	Phosphine	1	A₁	2461	2323	0.944	46	92
		2	A₁	1051	992	0.944	46	93
		3	E	2468	2328	0.943	46	94
		4	E	1172	1118	0.954	46	95
H₂CO	Formaldehyde	1	A₁	2980	2782	0.934	47	96
		2	A₁	1842	1746	0.948	47	97
		3	A₁	1570	1500	0.955	47	98
		4	B₁	1215	1167	0.960	47	99
		5	B₂	3044	2843	0.934	47	100
		6	B₂	1297	1249	0.963	47	101
H₂O₂	Hydrogen peroxide	1	A	3852	3599	0.934	48	102
		2	A	1479	1402	0.948	48	103
		3	A	959	877	0.915	48	104
		4	A	394	371	0.941	48	105
		5	B	3852	3608	0.937	48	106
		6	B	1378	1266	0.919	48	107
H₂CS	Thioformaldehyde	1	A₁	3138	2971	0.947	49	108
		2	A₁	1518	1456	0.959	49	109
		3	A₁	1101	1059	0.962	49	110
		4	B₁	1033	990	0.958	49	111
		5	B₂	3230	3025	0.937	49	112
		6	B₂	1012	991	0.979	49	113
CF₂O	Carbonic difluoride	1	A₁	2040	1928	0.945	50	114
		2	A₁	1021	965	0.945	50	115
		3	A₁	599	584	0.974	50	116
		4	B₁	823	774	0.940	50	117
		5	B₂	1353	1249	0.923	50	118
		6	B₂	639	626	0.979	50	119
BF₃	Borane, trifluoro-	1	A₁'	915	888	0.970	51	120
		2	A₂"	721	691	0.958	51	121
		3	E'	1528	1449	0.948	51	122
		4	E'	501	480	0.958	51	123
NF₃	Nitrogen trifluoride	1	A₁	1109	1032	0.930	52	124
		2	A₁	686	647	0.943	52	125
		3	E	1036	907	0.876	52	126
		4	E	521	492	0.945	52	127
AlF₃	Aluminum trifluoride	1	A₁'	720	690	0.959	53	128
		2	A₂"	310	297	0.959	53	129
		3	E'	1001	935	0.934	53	130
		4	E'	246	263	1.067	53	131
PF₃	Phosphorus trifluoride	1	A₁	919	892	0.971	54	132
		2	A₁	491	487	0.992	54	133
		3	E	901	860	0.955	54	134
		4	E	345	344	0.997	54	135
ClNO₂	Nitryl chloride	1	A₁	1378	1267	0.919	55	136
		2	A₁	829	793	0.956	55	137
		3	A₁	423	364	0.860	55	138
		4	B₁	698	652	0.933	55	139
		5	B₂	1814	1684	0.928	55	140
		6	B₂	430	408	0.949	55	141
ClF₃	Chlorine trifluoride	1	A₁	791	752	0.951	56	142
		2	A₁	570	529	0.927	56	143
		3	A₁	352	328	0.931	56	144
		4	B₁	335	328	0.980	56	145
		5	B₂	757	702	0.928	56	146
		6	B₂	453	442	0.976	56	147
CCl₂O	Phosgene	1	A₁	1919	1827	0.952	57	148
		2	A₁	591	567	0.960	57	149
		3	A₁	306	285	0.930	57	150
		4	B₁	602	580	0.963	57	151
		5	B₂	892	849	0.952	57	152
		6	B₂	456	440	0.966	57	153
PCl₃	Phosphorus trichloride	1	A₁	531	504	0.949	58	154
		2	A₁	265	252	0.951	58	155
		3	E	527	482	0.914	58	156
		4	E	190	198	1.041	58	157
CH₄	Methane	1	A₁	3085	2917	0.946	59	158
		2	E	1595	1534	0.962	59	159
		3	T₂	3210	3019	0.941	59	160
		4	T₂	1375	1306	0.950	59	161
CH₂NH	Methanimine	1	A'	3500	3263	0.932	60	162
		2	A'	3202	3024	0.945	60	163
		3	A'	3103	2914	0.939	60	164
		4	A'	1722	1638	0.951	60	165
		5	A'	1511	1452	0.961	60	166
		6	A'	1398	1344	0.962	60	167
		7	A'	1086	1058	0.974	60	168
		8	A"	1184	1127	0.952	60	169
		9	A"	1101	1061	0.964	60	170
NH₂OH	hydroxylamine	1	A'	3898	3650	0.936	61	171
		2	A'	3498	3294	0.942	61	172
		3	A'	1707	1605	0.940	61	173
		4	A'	1456	1353	0.930	61	174
		5	A'	1200	1115	0.930	61	175
		6	A'	985	895	0.909	61	176
		7	A"	3584	3359	0.937	61	177
		8	A"	1366	1295	0.947	61	178
		9	A"	401	386	0.963	61	179
CH₂CO	Ketene	1	A₁	3250	3070	0.945	62	180
		2	A₁	2265	2152	0.950	62	181
		3	A₁	1442	1388	0.962	62	182
		4	A₁	1184	1118	0.944	62	183
		5	B₁	618	588	0.952	62	184
		6	B₁	567	528	0.931	62	185
		7	B₂	3357	3166	0.943	62	186
		8	B₂	1018	977	0.960	62	187
		9	B₂	455	433	0.951	62	188
HCOOH	Formic acid	1	A'	3823	3570	0.934	63	189
		2	A'	3125	2943	0.942	63	190
		3	A'	1886	1770	0.939	63	191
		4	A'	1446	1387	0.959	63	192
		5	A'	1356	1229	0.906	63	193
		6	A'	1171	1105	0.944	63	194
		7	A'	641	625	0.974	63	195
		8	A"	1093	1033	0.945	63	196
		9	A"	691	638	0.923	63	197
HNO₃	Nitric acid	1	A'	3807	3550	0.933	64	198
		2	A'	1842	1708	0.927	64	199
		3	A'	1430	1331	0.931	64	200
		4	A'	1390	1325	0.953	64	201
		5	A'	987	879	0.891	64	202
		6	A'	703	647	0.921	64	203
		7	A'	613	579	0.945	64	204
		8	A"	818	762	0.932	64	205
		9	A"	514	456	0.886	64	206
CH₃F	Methyl fluoride	1	A₁	3097	2930	0.946	65	207
		2	A₁	1528	1464	0.958	65	208
		3	A₁	1078	1049	0.973	65	209
		4	E	3189	3006	0.943	65	210
		5	E	1529	1467	0.959	65	211
		6	E	1221	1182	0.968	65	212
CH₂F₂	Methane, difluoro-	1	A₁	3098	2948	0.952	66	213
		2	A₁	1582	1508	0.953	66	214
		3	A₁	1174	1111	0.947	66	215
		4	A₁	544	529	0.971	66	216
		5	A₂	1317	1262	0.958	66	217
		6	B₁	3163	3014	0.953	66	218
		7	B₁	1225	1178	0.962	66	219
		8	B₂	1528	1435	0.939	66	220
		9	B₂	1192	1090	0.914	66	221
CHF₃	Methane, trifluoro-	1	A₁	3173	3036	0.957	67	222
		2	A₁	1192	1117	0.937	67	223
		3	A₁	724	700	0.967	67	224
		4	E	1466	1372	0.936	67	225
		5	E	1248	1152	0.923	67	226
		6	E	521	507	0.972	67	227
SiH₃F	monofluorosilane	1	A₁	2304	2206	0.958	68	228
		2	A₁	1030	990	0.961	68	229
		3	A₁	900	872	0.969	68	230
		4	E	2308	2196	0.952	68	231
		5	E	994	956	0.962	68	232
		6	E	745	728	0.977	68	233
CH₃Cl	Methyl chloride	1	A₁	3125	2966	0.949	69	234
		2	A₁	1417	1355	0.956	69	235
		3	A₁	764	732	0.959	69	236
		4	E	3231	3042	0.941	69	237
		5	E	1515	1455	0.960	69	238
		6	E	1053	1015	0.964	69	239
SiH₃Cl	chlorosilane	1	A₁	2308	2201	0.954	70	240
		2	A₁	980	949	0.968	70	241
		3	A₁	558	551	0.987	70	242
		4	E	2320	2195	0.946	70	243
		5	E	985	954	0.968	70	244
		6	E	679	664	0.978	70	245
CH₂Cl₂	Methylene chloride	1	A₁	3175	2999	0.944	71	246
		2	A₁	1498	1467	0.979	71	247
		3	A₁	739	717	0.970	71	248
		4	A₁	290	282	0.972	71	249
		5	A₂	1204	1153	0.958	71	250
		6	B₁	3255	3040	0.934	71	251
		7	B₁	923	898	0.973	71	252
		8	B₂	1325	1268	0.957	71	253
		9	B₂	806	758	0.941	71	254
SiH₂Cl₂	dichlorosilane	1	A₁	2333	2224	0.953	72	255
		2	A₁	985	954	0.969	72	256
		3	A₁	536	527	0.984	72	257
		4	A₁	188	188	0.998	72	258
		5	A₂	733	710	0.969	72	259
		6	B₁	2348	2237	0.953	72	260
		7	B₁	613	602	0.982	72	261
		8	B₂	904	876	0.969	72	262
		9	B₂	600	590	0.983	72	263
CHCl₃	Chloroform	1	A₁	3230	3034	0.939	73	264
		2	A₁	692	680	0.983	73	265
		3	A₁	376	366	0.972	73	266
		4	E	1274	1220	0.958	73	267
		5	E	822	774	0.941	73	268
		6	E	267	260	0.973	73	269
CF₂Cl₂	difluorodichloromethane	1	A₁	1188	1101	0.926	74	270
		2	A₁	689	667	0.967	74	271
		3	A₁	471	458	0.973	74	272
		4	A₁	266	262	0.985	74	273
		5	A₂	330	322	0.975	74	274
		6	B₁	949	902	0.951	74	275
		7	B₁	449	437	0.973	74	276
		8	B₂	1276	1159	0.908	74	277
		9	B₂	444	446	1.005	74	278
SiHCl₃	Trichlorosilane	1	A₁	2366	2261	0.956	75	279
		2	A₁	503	499	0.992	75	280
		3	A₁	255	254	0.997	75	281
		4	E	828	811	0.979	75	282
		5	E	614	600	0.977	75	283
		6	E	175	176	1.004	75	284
C₂H₄	Ethylene	1	A_g	3208	3026	0.943	76	285
		2	A_g	1706	1623	0.951	76	286
		3	A_g	1396	1342	0.961	76	287
		4	A_u	1073	1023	0.953	76	288
		5	B_1u	3189	2989	0.937	76	289
		6	B_1u	1494	1444	0.966	76	290
		7	B_2g	971	940	0.968	76	291
		8	B_2u	3295	3105	0.942	76	292
		9	B_2u	833	826	0.992	76	293
		10	B_3g	3270	3086	0.944	76	294
		11	B_3g	1256	1217	0.969	76	295
		12	B_3u	993	949	0.956	76	296
N₂H₄	Hydrazine	1	A	3619	3398	0.939	77	297
		2	A	3523	3329	0.945	77	298
		3	A	1723	1642	0.953	77	299
		4	A	1380	1275	0.924	77	300
		5	A	1159	1076	0.929	77	301
		6	A	897	780	0.870	77	302
		7	A	414	377	0.910	77	303
		8	B	3624	3350	0.924	77	304
		9	B	3512	3314	0.944	77	305
		10	B	1711	1628	0.951	77	306
		11	B	1339	1275	0.952	77	307
		12	B	1076	966	0.898	77	308
CH₃CN	Acetonitrile	1	A₁	3112	2954	0.949	78	309
		2	A₁	2377	2267	0.954	78	310
		3	A₁	1442	1385	0.961	78	311
		4	A₁	935	920	0.984	78	312
		5	E	3198	3009	0.941	78	313
		6	E	1507	1448	0.961	78	314
		7	E	1079	1041	0.965	78	315
		8	E	385	362	0.941	78	316
CH₃OH	Methyl alcohol	1	A'	3919	3681	0.939	79	317
		2	A'	3176	3000	0.945	79	318
		3	A'	3054	2844	0.931	79	319
		4	A'	1550	1477	0.953	79	320
		5	A'	1520	1455	0.957	79	321
		6	A'	1421	1345	0.947	79	322
		7	A'	1119	1060	0.948	79	323
		8	A'	1087	1033	0.950	79	324
		9	A"	3110	2960	0.952	79	325
		10	A"	1534	1477	0.963	79	326
		11	A"	1202	1165	0.969	79	327
		12	A"	325	200	0.616	79	328
CHONH₂	formamide	1	A'	3818	3564	0.933	80	329
		2	A'	3675	3439	0.936	80	330
		3	A'	3027	2854	0.943	80	331
		4	A'	1867	1754	0.939	80	332
		5	A'	1642	1577	0.961	80	333
		6	A'	1460	1390	0.952	80	334
		7	A'	1296	1258	0.971	80	335
		8	A'	1073	1046	0.975	80	336
		9	A'	569	581	1.021	80	337
		10	A"	1086	1021	0.940	80	338
		11	A"	645	603	0.934	80	339
		12	A"	138i	289	-2.098	80	340
CH₃SH	Methanethiol	1	A'	3207	3000	0.935	81	341
		2	A'	3112	2931	0.942	81	342
		3	A'	2749	2597	0.945	81	343
		4	A'	1521	1475	0.970	81	344
		5	A'	1396	1335	0.956	81	345
		6	A'	1121	1074	0.958	81	346
		7	A'	814	803	0.987	81	347
		8	A'	738	708	0.959	81	348
		9	A"	3208	3000	0.935	81	349
		10	A"	1509	1430	0.947	81	350
		11	A"	995	976	0.981	81	351
CH₂CHF	Ethene, fluoro-	1	A'	3326	3115	0.937	82	352
		2	A'	3255	3080	0.946	82	353
		3	A'	3223	3052	0.947	82	354
		4	A'	1751	1654	0.944	82	355
		5	A'	1447	1380	0.954	82	356
		6	A'	1362	1306	0.959	82	357
		7	A'	1210	1156	0.955	82	358
		8	A'	965	929	0.962	82	359
		9	A'	485	483	0.996	82	360
		10	A"	995	940	0.945	82	361
		11	A"	899	863	0.960	82	362
		12	A"	748	711	0.951	82	363
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3251	3070	0.944	83	364
		2	A₁	1832	1728	0.943	83	365
		3	A₁	1434	1360	0.948	83	366
		4	A₁	970	926	0.954	83	367
		5	A₁	565	550	0.974	83	368
		6	A₂	746	714	0.957	83	369
		7	B₁	843	803	0.952	83	370
		8	B₁	662	611	0.923	83	371
		9	B₂	3358	3154	0.939	83	372
		10	B₂	1403	1302	0.928	83	373
		11	B₂	991	955	0.964	83	374
		12	B₂	442	438	0.991	83	375
C₂H₃Cl	Ethene, chloro-	1	A'	3311	3121	0.943	84	376
		2	A'	3274	3086	0.943	84	377
		3	A'	3212	3030	0.943	84	378
		4	A'	1693	1608	0.950	84	379
		5	A'	1429	1368	0.957	84	380
		6	A'	1324	1279	0.966	84	381
		7	A'	1058	1030	0.973	84	382
		8	A'	742	720	0.971	84	383
		9	A'	399	395	0.989	84	384
		10	A"	995	941	0.946	84	385
		11	A"	943	896	0.950	84	386
		12	A"	640	620	0.968	84	387
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3225	3035	0.941	85	388
		2	A₁	1700	1627	0.957	85	389
		3	A₁	1429	1400	0.979	85	390
		4	A₁	620	603	0.972	85	391
		5	A₁	302	299	0.990	85	392
		6	A₂	716	686	0.959	85	393
		7	B₁	927	875	0.944	85	394
		8	B₁	473	460	0.973	85	395
		9	B₂	3328	3130	0.941	85	396
		10	B₂	1133	1095	0.966	85	397
		11	B₂	829	800	0.965	85	398
		12	B₂	377	372	0.986	85	399
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3286	3077	0.936	86	400
		2	A₁	1693	1587	0.938	86	401
		3	A₁	1230	1179	0.959	86	402
		4	A₁	740	711	0.961	86	403
		5	A₁	170	173	1.015	86	404
		6	A₂	926	876	0.945	86	405
		7	A₂	420	406	0.967	86	406
		8	B₁	735	697	0.949	86	407
		9	B₂	3264	3072	0.941	86	408
		10	B₂	1343	1303	0.970	86	409
		11	B₂	883	857	0.970	86	410
		12	B₂	582	571	0.982	86	411
CH₃CCH	propyne	1	A₁	3532	3334	0.944	87	412
		2	A₁	3095	2918	0.943	87	413
		3	A₁	2248	2124	0.945	87	414
		4	A₁	1446	1382	0.956	87	415
		5	A₁	949	931	0.981	87	416
		6	E	3171	3008	0.949	87	417
		7	E	1514	1452	0.959	87	418
		8	E	1073	1053	0.981	87	419
		9	E	627	633	1.010	87	420
		10	E	328	328	1.000	87	421
CH₃NH₂	methyl amine	1	A'	3552	3361	0.946	88	422
		2	A'	3130	2961	0.946	88	423
		3	A'	3045	2820	0.926	88	424
		4	A'	1701	1623	0.954	88	425
		5	A'	1536	1473	0.959	88	426
		6	A'	1493	1430	0.958	88	427
		7	A'	1211	1130	0.933	88	428
		8	A'	1088	1044	0.959	88	429
		9	A'	899	780	0.867	88	430
		10	A"	3633	3427	0.943	88	431
		11	A"	3168	2985	0.942	88	432
		12	A"	1553	1485	0.956	88	433
		13	A"	1383	1335	0.966	88	434
		14	A"	993			88	435
		15	A"	322	268	0.832	88	436
C₃H₃N	acrylonitrile	1	A'	3308	3125	0.945	89	437
		2	A'	3248	3078	0.948	89	438
		3	A'	3211	3042	0.947	89	439
		4	A'	2359	2239	0.949	89	440
		5	A'	1702	1615	0.949	89	441
		6	A'	1465	1416	0.967	89	442
		7	A'	1337	1282	0.959	89	443
		8	A'	1120	1096	0.978	89	444
		9	A'	883	869	0.984	89	445
		10	A'	575	570	0.992	89	446
		11	A'	237	242	1.020	89	447
		12	A"	1023	972	0.950	89	448
		13	A"	1001	954	0.953	89	449
		14	A"	715	683	0.955	89	450
		15	A"	356	362	1.016	89	451
CH₃PH₂	Methyl phosphine	1	A'	3200	3000	0.937	90	452
		2	A'	3102	2938	0.947	90	453
		3	A'	2448	2297	0.938	90	454
		4	A'	1509	1450	0.961	90	455
		5	A'	1364	1238	0.907	90	456
		6	A'	1151	1086	0.944	90	457
		7	A'	1020	977	0.958	90	458
		8	A'	753	740	0.982	90	459
		9	A'	700	677	0.967	90	460
		10	A"	3186	2992	0.939	90	461
		11	A"	2453	2312	0.942	90	462
		12	A"	1513	1450	0.959	90	463
		13	A"	1057	1017	0.962	90	464
		15	A"	236	207	0.876	90	465
CH₃CHO	Acetaldehyde	1	A'	3207	3014	0.940	91	466
		2	A'	3087	2923	0.947	91	467
		3	A'	2971	2716	0.914	91	468
		4	A'	1857	1743	0.939	91	469
		5	A'	1496	1433	0.958	91	470
		6	A'	1459	1395	0.956	91	471
		7	A'	1411	1352	0.958	91	472
		8	A'	1148	1114	0.971	91	473
		9	A'	908	867	0.955	91	474
		10	A'	506	509	1.006	91	475
		11	A"	3159	2964	0.938	91	476
		12	A"	1504	1431	0.951	91	477
		13	A"	1157	1102	0.953	91	478
		14	A"	790	764	0.967	91	479
		15	A"	163	150	0.918	91	480
C₂H₄O	Ethylene oxide	1	A₁	3158	3006	0.952	92	481
		2	A₁	1573	1467	0.932	92	482
		3	A₁	1331	1267	0.952	92	483
		4	A₁	1190	1146	0.963	92	484
		5	A₁	930	857	0.922	92	485
		6	A₂	3235	3063	0.947	92	486
		7	A₂	1195	1050	0.879	92	487
		8	A₂	1072	1020	0.951	92	488
		9	B₁	3250	3065	0.943	92	489
		10	B₁	1197	1146	0.958	92	490
		11	B₁	830	797	0.961	92	491
		12	B₂	3149	3006	0.955	92	492
		13	B₂	1531	1459	0.953	92	493
		14	B₂	1185	1159	0.978	92	494
		15	B₂	894	824	0.922	92	495
CH₃ONO	Methyl nitrite	1	A'	3227	3037	0.941	93	496
		2	A'	3108	2950	0.949	93	497
		3	A'	1720	1613	0.938	93	498
		4	A'	1526	1454	0.953	93	499
		5	A'	1481	1408	0.951	93	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4504

4161

0.924

LiH

Lithium Hydride

1415

1360

0.961

Na₂

Sodium diatomic

Σ_g

151

158

1.044

Boron monohydride

2396

2269

0.947

Cyano radical

2156

2042

0.947

N₂

Nitrogen diatomic

Σ_g

2433

2330

0.958

Phosphorus mononitride

1381

1323

0.958

Hydroxyl radical

3786

3570

0.943

Carbon monoxide

2223

2143

0.964

SiO

Silicon monoxide

1285

1230

0.957

Mercapto radical

2728

2599

0.953

carbon monosulfide

1318

1272

0.965

Sulfur monoxide

1178

1138

0.966

SiS

silicon monosulfide

768

744

0.970

Hydrogen fluoride

4226

3961

0.937

Fluoromethylidyne

1371

1286

0.938

F₂

Fluorine diatomic

Σ_g

1007

894

0.887

AlF

Aluminum monofluoride

848

793

0.934

HCl

Hydrogen chloride

3031

2886

0.952

ClO

Monochlorine monoxide

832

843

1.012

ClF

Chlorine monofluoride

792

773

0.977

NaCl

Sodium Chloride

362

361

0.998

Cl₂

Chlorine diatomic

Σ_g

568

554

0.977

HCN

Hydrogen cyanide

3519

3312

0.941

2181

2089

0.958

787

712

0.904

HNC

hydrogen isocyanide

3915

3653

0.933

2111

2029

0.961

550

477

0.867

HCP

3412

3217

0.943

1334

1278

0.958

748

674

0.901

H₂O

Water

A₁

3891

3657

0.940

A₁

1717

1595

0.929

B₂

4001

3756

0.939

HNO

Nitrosyl hydride

2992

2684

0.897

1675

1565

0.935

1596

1501

0.940

CO₂

Carbon dioxide

Σ_g

1400

1333

0.952

Σ_u

2463

2349

0.954

Π_u

708

667

0.942

N₂O

Nitrous oxide

2378

2224

0.935

1340

1285

0.959

635

589

0.928

H₂S

Hydrogen sulfide

A₁

2754

2615

0.949

A₁

1247

1183

0.948

B₂

2770

2626

0.948

HBS

hydrogen boron sulfide

2885

2736

0.948

1203

1172

0.974

OCS

Carbonyl sulfide

2169

2062

0.951

880

859

0.976

551

520

0.944

SO₂

Sulfur dioxide

A₁

1216

1151

0.947

A₁

535

518

0.967

B₂

1435

1362

0.949

SSO

Disulfur monoxide

1239

1166

0.942

716

679

0.948

391

380

0.972

HOF

Hypofluorous acid

3827

3578

0.935

1447

1362

0.942

982

893

0.910

CF₂

Difluoromethylene

A₁

1306

1225

0.938

A₁

686

667

0.972

B₂

1218

1114

0.915

FNO

Nitrosyl fluoride

1878

1844

0.982

865

766

0.886

616

520

0.844

F₂O

Difluorine monoxide

A₁

1006

928

0.922

A₁

494

461

0.934

B₂

951

831

0.874

HOCl

hypochlorous acid

3855

3609

0.936

1313

1239

0.944

751

724

0.965

ClCN

chlorocyanogen

2333

2216

0.950

754

744

0.987

404

378

0.935

ClNO

Nitrosyl chloride

1879

1800

0.958

632

596

0.943

357

332

0.931

OClO

Chlorine dioxide

A₁

999

946

0.946

A₁

463

448

0.967

B₂

1182

1110

0.939

C₂H₂

Acetylene

Σ_g

3579

3374

0.943

Σ_g

2064

1974

0.957

Σ_u

3479

3289

0.945

Π_g

550

612

1.112

Π_u

790

730

0.924

NH₃

Ammonia

A₁

3520

3337

0.948

A₁

1152

950

0.825

3648

3444

0.944

1719

1627

0.947

PH₃

Phosphine

A₁

2461

2323

0.944

A₁

1051

992

0.944

2468

2328

0.943

1172

1118

0.954

H₂CO

Formaldehyde

A₁

2980

2782

0.934

A₁

1842

1746

0.948

A₁

1570

1500

0.955

B₁

1215

1167

0.960

B₂

3044

2843

0.934

100

B₂

1297

1249

0.963

101

H₂O₂

Hydrogen peroxide

3852

3599

0.934

102

1479

1402

0.948

103

959

877

0.915

104

394

371

0.941

105

3852

3608

0.937

106

1378

1266

0.919

107

H₂CS

Thioformaldehyde

A₁

3138

2971

0.947

108

A₁

1518

1456

0.959

109

A₁

1101

1059

0.962

110

B₁

1033

990

0.958

111

B₂

3230

3025

0.937

112

B₂

1012

991

0.979

113

CF₂O

Carbonic difluoride

A₁

2040

1928

0.945

114

A₁

1021

965

0.945

115

A₁

599

584

0.974

116

B₁

823

774

0.940

117

B₂

1353

1249

0.923

118

B₂

639

626

0.979

119

BF₃

Borane, trifluoro-

A₁'

915

888

0.970

120

A₂"

721

691

0.958

121

1528

1449

0.948

122

501

480

0.958

123

NF₃

Nitrogen trifluoride

A₁

1109

1032

0.930

124

A₁

686

647

0.943

125

1036

907

0.876

126

521

492

0.945

127

AlF₃

Aluminum trifluoride

A₁'

720

690

0.959

128

A₂"

310

297

0.959

129

1001

935

0.934

130

246

263

1.067

131

PF₃

Phosphorus trifluoride

A₁

919

892

0.971

132

A₁

491

487

0.992

133

901

860

0.955

134

345

344

0.997

135

ClNO₂

Nitryl chloride

A₁

1378

1267

0.919

136

A₁

829

793

0.956

137

A₁

423

364

0.860

138

B₁

698

652

0.933

139

B₂

1814

1684

0.928

140

B₂

430

408

0.949

141

ClF₃

Chlorine trifluoride

A₁

791

752

0.951

142

A₁

570

529

0.927

143

A₁

352

328

0.931

144

B₁

335

328

0.980

145

B₂

757

702

0.928

146

B₂

453

442

0.976

147

CCl₂O

Phosgene

A₁

1919

1827

0.952

148

A₁

591

567

0.960

149

A₁

306

285

0.930

150

B₁

602

580

0.963

151

B₂

892

849

0.952

152

B₂

456

440

0.966

153

PCl₃

Phosphorus trichloride

A₁

531

504

0.949

154

A₁

265

252

0.951

155

527

482

0.914

156

190

198

1.041

157

CH₄

Methane

A₁

3085

2917

0.946

158

1595

1534

0.962

159

T₂

3210

3019

0.941

160

T₂

1375

1306

0.950

161

CH₂NH

Methanimine

3500

3263

0.932

162

3202

3024

0.945

163

3103

2914

0.939

164

1722

1638

0.951

165

1511

1452

0.961

166

1398

1344

0.962

167

1086

1058

0.974

168

1184

1127

0.952

169

1101

1061

0.964

170

NH₂OH

hydroxylamine

3898

3650

0.936

171

3498

3294

0.942

172

1707

1605

0.940

173

1456

1353

0.930

174

1200

1115

0.930

175

985

895

0.909

176

3584

3359

0.937

177

1366

1295

0.947

178

401

386

0.963

179

CH₂CO

Ketene

A₁

3250

3070

0.945

180

A₁

2265

2152

0.950

181

A₁

1442

1388

0.962

182

A₁

1184

1118

0.944

183

B₁

618

588

0.952

184

B₁

567

528

0.931

185

B₂

3357

3166

0.943

186

B₂

1018

977

0.960

187

B₂

455

433

0.951

188

HCOOH

Formic acid

3823

3570

0.934

189

3125

2943

0.942

190

1886

1770

0.939

191

1446

1387

0.959

192

1356

1229

0.906

193

1171

1105

0.944

194

641

625

0.974

195

1093

1033

0.945

196

691

638

0.923

197

HNO₃

Nitric acid

3807

3550

0.933

198

1842

1708

0.927

199

1430

1331

0.931

200

1390

1325

0.953

201

987

879

0.891

202

703

647

0.921

203

613

579

0.945

204

818

762

0.932

205

514

456

0.886

206

CH₃F

Methyl fluoride

A₁

3097

2930

0.946

207

A₁

1528

1464

0.958

208

A₁

1078

1049

0.973

209

3189

3006

0.943

210

1529

1467

0.959

211

1221

1182

0.968

212

CH₂F₂

Methane, difluoro-

A₁

3098

2948

0.952

213

A₁

1582

1508

0.953

214

A₁

1174

1111

0.947

215

A₁

544

529

0.971

216

A₂

1317

1262

0.958

217

B₁

3163

3014

0.953

218

B₁

1225

1178

0.962

219

B₂

1528

1435

0.939

220

B₂

1192

1090

0.914

221

CHF₃

Methane, trifluoro-

A₁

3173

3036

0.957

222

A₁

1192

1117

0.937

223

A₁

724

700

0.967

224

1466

1372

0.936

225

1248

1152

0.923

226

521

507

0.972

227

SiH₃F

monofluorosilane

A₁

2304

2206

0.958

228

A₁

1030

990

0.961

229

A₁

900

872

0.969

230

2308

2196

0.952

231

994

956

0.962

232

745

728

0.977

233

CH₃Cl

Methyl chloride

A₁

3125

2966

0.949

234

A₁

1417

1355

0.956

235

A₁

764

732

0.959

236

3231

3042

0.941

237

1515

1455

0.960

238

1053

1015

0.964

239

SiH₃Cl

chlorosilane

A₁

2308

2201

0.954

240

A₁

980

949

0.968

241

A₁

558

551

0.987

242

2320

2195

0.946

243

985

954

0.968

244

679

664

0.978

245

CH₂Cl₂

Methylene chloride

A₁

3175

2999

0.944

246

A₁

1498

1467

0.979

247

A₁

739

717

0.970

248

A₁

290

282

0.972

249

A₂

1204

1153

0.958

250

B₁

3255

3040

0.934

251

B₁

923

898

0.973

252

B₂

1325

1268

0.957

253

B₂

806

758

0.941

254

SiH₂Cl₂

dichlorosilane

A₁

2333

2224

0.953

255

A₁

985

954

0.969

256

A₁

536

527

0.984

257

A₁

188

0.998

258

A₂

733

710

0.969

259

B₁

2348

2237

0.953

260

B₁

613

602

0.982

261

B₂

904

876

0.969

262

B₂

600

590

0.983

263

CHCl₃

Chloroform

A₁

3230

3034

0.939

264

A₁

692

680

0.983

265

A₁

376

366

0.972

266

1274

1220

0.958

267

822

774

0.941

268

267

260

0.973

269

CF₂Cl₂

difluorodichloromethane

A₁

1188

1101

0.926

270

A₁

689

667

0.967

271

A₁

471

458

0.973

272

A₁

266

262

0.985

273

A₂

330

322

0.975

274

B₁

949

902

0.951

275

B₁

449

437

0.973

276

B₂

1276

1159

0.908

277

B₂

444

446

1.005

278

SiHCl₃

Trichlorosilane

A₁

2366

2261

0.956

279

A₁

503

499

0.992

280

A₁

255

254

0.997

281

828

811

0.979

282

614

600

0.977

283

175

176

1.004

284

C₂H₄

Ethylene

A_g

3208

3026

0.943

285

A_g

1706

1623

0.951

286

A_g

1396

1342

0.961

287

A_u

1073

1023

0.953

288

B_1u

3189

2989

0.937

289

B_1u

1494

1444

0.966

290

B_2g

971

940

0.968

291

B_2u

3295

3105

0.942

292

B_2u

833

826

0.992

293

B_3g

3270

3086

0.944

294

B_3g

1256

1217

0.969

295

B_3u

993

949

0.956

296

N₂H₄

Hydrazine

3619

3398

0.939

297

3523

3329

0.945

298

1723

1642

0.953

299

1380

1275

0.924

300

1159

1076

0.929

301

897

780

0.870

302

414

377

0.910

303

3624

3350

0.924

304

3512

3314

0.944

305

1711

1628

0.951

306

1339

1275

0.952

307

1076

966

0.898

308

CH₃CN

Acetonitrile

A₁

3112

2954

0.949

309

A₁

2377

2267

0.954

310

A₁

1442

1385

0.961

311

A₁

935

920

0.984

312

3198

3009

0.941

313

1507

1448

0.961

314

1079

1041

0.965

315

385

362

0.941

316

CH₃OH

Methyl alcohol

3919

3681

0.939

317

3176

3000

0.945

318

3054

2844

0.931

319

1550

1477

0.953

320

1520

1455

0.957

321

1421

1345

0.947

322

1119

1060

0.948

323

1087

1033

0.950

324

3110

2960

0.952

325

1534

1477

0.963

326

1202

1165

0.969

327

325

200

0.616

328

CHONH₂

formamide

3818

3564

0.933

329

3675

3439

0.936

330

3027

2854

0.943

331

1867

1754

0.939

332

1642

1577

0.961

333

1460

1390

0.952

334

1296

1258

0.971

335

1073

1046

0.975

336

569

581

1.021

337

1086

1021

0.940

338

645

603

0.934

339

138i

289

-2.098

340

CH₃SH

Methanethiol

3207

3000

0.935

341

3112

2931

0.942

342

2749

2597

0.945

343

1521

1475

0.970

344

1396

1335

0.956

345

1121

1074

0.958

346

814

803

0.987

347

738

708

0.959

348

3208

3000

0.935

349

1509

1430

0.947

350

995

976

0.981

351

CH₂CHF

Ethene, fluoro-

3326

3115

0.937

352

3255

3080

0.946

353

3223

3052

0.947

354

1751

1654

0.944

355

1447

1380

0.954

356

1362

1306

0.959

357

1210

1156

0.955

358

965

929

0.962

359

485

483

0.996

360

995

940

0.945

361

899

863

0.960

362

748

711

0.951

363

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3251

3070

0.944

364

A₁

1832

1728

0.943

365

A₁

1434

1360

0.948

366

A₁

970

926

0.954

367

A₁

565

550

0.974

368

A₂

746

714

0.957

369

B₁

843

803

0.952

370

B₁

662

611

0.923

371

B₂

3358

3154

0.939

372

B₂

1403

1302

0.928

373

B₂

991

955

0.964

374

B₂

442

438

0.991

375

C₂H₃Cl

Ethene, chloro-

3311

3121

0.943

376

3274

3086

0.943

377

3212

3030

0.943

378

1693

1608

0.950

379

1429

1368

0.957

380

1324

1279

0.966

381

1058

1030

0.973

382

742

720

0.971

383

399

395

0.989

384

995

941

0.946

385

943

896

0.950

386

640

620

0.968

387

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3225

3035

0.941

388

A₁

1700

1627

0.957

389

A₁

1429

1400

0.979

390

A₁

620

603

0.972

391

A₁

302

299

0.990

392

A₂

716

686

0.959

393

B₁

927

875

0.944

394

B₁

473

460

0.973

395

B₂

3328

3130

0.941

396

B₂

1133

1095

0.966

397

B₂

829

800

0.965

398

B₂

377

372

0.986

399

CHClCHCl

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

A₁

3286

3077

0.936

400

A₁

1693

1587

0.938

401

A₁

1230

1179

0.959

402

A₁

740

711

0.961

403

A₁

170

173

1.015

404

A₂

926

876

0.945

405

A₂

420

406

0.967

406

B₁

735

697

0.949

407

B₂

3264

3072

0.941

408

B₂

1343

1303

0.970

409

B₂

883

857

0.970

410

B₂

582

571

0.982

411

CH₃CCH

propyne

A₁

3532

3334

0.944

412

A₁

3095

2918

0.943

413

A₁

2248

2124

0.945

414

A₁

1446

1382

0.956

415

A₁

949

931

0.981

416

3171

3008

0.949

417

1514

1452

0.959

418

1073

1053

0.981

419

627

633

1.010

420

328

1.000

421

CH₃NH₂

methyl amine

3552

3361

0.946

422

3130

2961

0.946

423

3045

2820

0.926

424

1701

1623

0.954

425

1536

1473

0.959

426

1493

1430

0.958

427

1211

1130

0.933

428

1088

1044

0.959

429

899

780

0.867

430

3633

3427

0.943

431

3168

2985

0.942

432

1553

1485

0.956

433

1383

1335

0.966

434

993

435

322

268

0.832

436

C₃H₃N

acrylonitrile

3308

3125

0.945

437

3248

3078

0.948

438

3211

3042

0.947

439

2359

2239

0.949

440

1702

1615

0.949

441

1465

1416

0.967

442

1337

1282

0.959

443

1120

1096

0.978

444

883

869

0.984

445

575

570

0.992

446

237

242

1.020

447

1023

972

0.950

448

1001

954

0.953

449

715

683

0.955

450

356

362

1.016

451

CH₃PH₂

Methyl phosphine

3200

3000

0.937

452

3102

2938

0.947

453

2448

2297

0.938

454

1509

1450

0.961

455

1364

1238

0.907

456

1151

1086

0.944

457

1020

977

0.958

458

753

740

0.982

459

700

677

0.967

460

3186

2992

0.939

461

2453

2312

0.942

462

1513

1450

0.959

463

1057

1017

0.962

464

236

207

0.876

465

CH₃CHO

Acetaldehyde

3207

3014

0.940

466

3087

2923

0.947

467

2971

2716

0.914

468

1857

1743

0.939

469

1496

1433

0.958

470

1459

1395

0.956

471

1411

1352

0.958

472

1148

1114

0.971

473

908

867

0.955

474

506

509

1.006

475

3159

2964

0.938

476

1504

1431

0.951

477

1157

1102

0.953

478

790

764

0.967

479

163

150

0.918

480

C₂H₄O

Ethylene oxide

A₁

3158

3006

0.952

481

A₁

1573

1467

0.932

482

A₁

1331

1267

0.952

483

A₁

1190

1146

0.963

484

A₁

930

857

0.922

485

A₂

3235

3063

0.947

486

A₂

1195

1050

0.879

487

A₂

1072

1020

0.951

488

B₁

3250

3065

0.943

489

B₁

1197

1146

0.958

490

B₁

830

797

0.961

491

B₂

3149

3006

0.955

492

B₂

1531

1459

0.953

493

B₂

1185

1159

0.978

494

B₂

894

824

0.922

495

CH₃ONO

Methyl nitrite

3227

3037

0.941

496

3108

2950

0.949

497

1720

1613

0.938

498

1526

1454

0.953

499

1481

1408

0.951

500

1224

1239

1.012

501

1078

991

0.919

502

917

838

0.914

503

760

627

0.825

504

382

346

0.906

505

3191

2991

0.937

506

1512

1438

0.952

507

1190

1143

0.960

508

362

509

232

186

0.803

510

C₂H₄S

Thiirane

A₁

3190

3014

0.945

511

A₁

1523

1457

0.956

512

A₁

662

627

0.947

513

B₁

845

824

0.976

514

B₂

3186

3013

0.946

515

B₂

1103

1051

0.952

516

CH₃COF

Acetyl fluoride

3231

3043

0.942

517

3112

2955

0.950

518

1963

1870

0.953

519

1499

1440

0.960

520

1437

1378

0.959

521

1274

1188

0.933

522

1037

1000

0.965

523

886

826

0.933

524

616

598

0.971

525

414

420

1.016

526

3189

3004

0.942

527

1505

1437

0.955

528

1093

1054

0.964

529

587

567

0.967

530

142

123

0.865

531

CH₃COCl

Acetyl Chloride

3217

3027

0.941

532

3109

2948

0.948

533

1926

1818

0.944

534

1494

1415

0.947

535

1422

1368

0.962

536

1143

1108

0.969

537

986

956

0.970

538

627

604

0.964

539

460

445

0.968

540

347

348

1.003

541

3195

2990

0.936

542

1498

1431

0.955

543

1066

1032

0.968

544

530

518

0.977

545

154

166

1.078

546

C₂H₆

Ethane

A_1g

3091

2954

0.956

547

A_1g

1458

1388

0.952

548

A_1g

1027

995

0.969

549

A_1u

314

289

0.921

550

A_2u

3090

2896

0.937

551

A_2u

1436

1379

0.960

552

E_g

3154

2969

0.941

553

E_g

1537

1468

0.955

554

E_g

1244

1190

0.957

555

E_u

3176

2985

0.940

556

E_u

1540

1469

0.954

557

E_u

832

822

0.988

558

CH₃COOH

Acetic acid

3840

3583

0.933

559

3228

3051

0.945

560

3111

2944

0.946

561

1899

1788

0.942

562

1503

1430

0.952

563

1452

1382

0.952

564

1384

1264

0.913

565

1252

1182

0.944

566

1024

989

0.966

567

887

847

0.955

568

594

657

1.106

569

421

570

3187

2996

0.940

571

1506

1430

0.949

572

1090

1048

0.961

573

683

642

0.940

574

557

534

0.959

575

0.979

576

CH₃OCHO

methyl formate

3221

3045

0.945

577

3117

2969

0.953

578

3109

2943

0.947

579

1864

1754

0.941

580

1531

1454

0.950

581

1504

1445

0.961

582

1437

1371

0.954

583

1277

1207

0.945

584

1224

1166

0.952

585

984

925

0.940

586

794

767

0.966

587

316

318

1.006

588

3193

3012

0.943

589

1518

1443

0.950

590

1208

1168

0.967

591

1082

1032

0.954

592

347

332

0.958

593

157

130

0.826

594

CH₃CHF₂

Ethane, 1,1-difluoro-

3200

3015

0.942

100

595

3117

2975

0.955

100

596

3106

2964

0.954

100

597

1515

1457

0.961

100

598

1477

1413

0.956

100

599

1422

1357

0.954

100

600

1208

1171

0.969

100

601

1176

1140

0.970

100

602

896

868

0.969

100

603

581

569

0.979

100

604

473

468

0.989

100

605

3199

100

606

1520

100

607

1450

1362

0.939

100

608

1219

1135

0.931

100

609

997

942

0.945

100

610

380

100

611

244

100

612

CH₃CH₂Cl

Ethyl chloride

3174

2967

0.935

101

613

3142

2946

0.938

101

614

3094

2881

0.931

101

615

1533

1463

0.955

101

616

1523

1448

0.951

101

617

1444

1385

0.959

101

618

1348

1289

0.956

101

619

1109

1081

0.975

101

620

1009

974

0.966

101

621

705

677

0.960

101

622

337

336

0.998

101

623

3209

3014

0.939

101

624

3184

2986

0.938

101

625

1518

1448

0.954

101

626

1298

1251

0.964

101

627

1100

974

0.885

101

628

797

786

0.986

101

629

267

251

0.941

101

630

C₃H₆

Cyclopropane

A₁'

3201

3038

0.949

102

631

A₁'

1551

1479

0.954

102

632

A₁'

1238

1188

0.959

102

633

A₁"

1181

1126

0.953

102

634

A₂'

1114

1070

0.960

102

635

A₂"

3293

3103

0.942

102

636

A₂"

864

854

0.988

102

637

3190

3025

0.948

102

638

1497

1438

0.961

102

639

1089

1029

0.945

102

640

920

866

0.941

102

641

3274

3082

0.941

102

642

1234

1188

0.963

102

643

749

739

0.987

102

644

CH₂CHCH₃

Propene

3279

3090

0.942

103

645

3201

3013

0.941

103

646

3188

2991

0.938

103

647

3167

2954

0.933

103

648

3079

2871

0.933

103

649

1737

1650

0.950

103

650

1527

1470

0.962

103

651

1478

1420

0.961

103

652

1437

1378

0.959

103

653

1344

1297

0.965

103

654

1210

1171

0.968

103

655

956

963

1.007

103

656

943

920

0.976

103

657

424

428

1.009

103

658

3142

2954

0.940

103

659

1515

1443

0.953

103

660

1087

1045

0.961

103

661

1043

991

0.950

103

662

956

912

0.954

103

663

595

578

0.972

103

664

203

174

0.858

103

665

CH₃CH₂OH

Ethanol

3912

3653

0.934

104

666

3178

2984

0.939

104

667

3096

2939

0.950

104

668

3041

2900

0.954

104

669

1569

1490

0.950

104

670

1534

1464

0.954

104

671

1498

1412

0.942

104

672

1430

1371

0.959

104

673

1309

1256

0.959

104

674

1151

1091

0.948

104

675

1065

1028

0.965

104

676

926

888

0.958

104

677

418

417

0.997

104

678

3183

2991

0.940

104

679

3073

2910

0.947

104

680

1515

1446

0.954

104

681

1324

1275

0.963

104

682

1209

1161

0.960

104

683

828

812

0.980

104

684

298

251

0.843

104

685

249

200

0.803

104

686

CH₃OCH₃

Dimethyl ether

A₁

3176

2996

0.943

105

687

A₁

3039

2817

0.927

105

688

A₁

1556

1464

0.941

105

689

A₁

1528

1452

0.950

105

690

A₁

1305

1244

0.953

105

691

A₁

985

928

0.942

105

692

A₁

430

418

0.972

105

693

A₂

3088

2952

0.956

105

694

A₂

1518

1464

0.964

105

695

A₂

1192

1150

0.965

105

696

A₂

216

203

0.940

105

697

B₁

3085

2925

0.948

105

698

B₁

1529

1464

0.958

105

699

B₁

1228

1179

0.960

105

700

B₁

267

242

0.907

105

701

B₂

3174

2996

0.944

105

702

B₂

3029

2817

0.930

105

703

B₂

1536

1464

0.953

105

704

B₂

1494

1452

0.972

105

705

B₂

1245

1227

0.986

105

706

B₂

1154

1102

0.955

105

707

CH₃CH₂SH

ethanethiol

3173

2966

0.935

106

708

3187

2980

0.935

106

709

3167

2967

0.937

106

710

3119

2872

0.921

106

711

3093

2872

0.929

106

712

3159

2930

0.927

106

713

3118

2902

0.931

106

714

2746

2580

0.940

106

715

1536

1453

0.946

106

716

3087

2875

0.931

106

717

2740

2591

0.945

106

718

1524

1453

0.954

106

719

1444

1385

0.959

106

720

1531

1462

0.955

106

721

1524

1452

0.952

106

722

1332

1309

0.983

106

723

1134

1097

0.967

106

724

1512

1437

0.951

106

725

1443

1377

0.954

106

726

1017

978

0.962

106

727

882

870

0.986

106

728

1339

1269

0.948

106

729

1304

1246

0.955

106

730

702

660

0.940

106

731

307

332

1.081

106

732

1145

1093

0.955

106

733

1089

1051

0.965

106

734

3186

2966

0.931

106

735

3165

2930

0.926

106

736

1010

970

0.960

106

737

889

867

0.975

106

738

1526

1453

0.952

106

739

1292

1269

0.983

106

740

748

735

0.982

106

741

688

658

0.957

106

742

1066

1049

0.984

106

743

800

745

0.931

106

744

333

319

0.957

106

745

264

106

746

216

106

747

CH₃SCH₃

Dimethyl sulfide

A₁

3196

2998

0.938

107

748

A₁

3091

2930

0.948

107

749

A₁

1521

1444

0.949

107

750

A₁

1405

1331

0.947

107

751

A₁

1075

973

0.905

107

752

A₁

724

695

0.961

107

753

A₁

269

282

1.048

107

754

A₂

3182

2952

0.928

107

755

A₂

1498

1420

0.948

107

756

A₂

976

919

0.942

107

757

B₁

3177

2970

0.935

107

758

B₁

1508

1439

0.954

107

759

B₁

1011

973

0.962

107

760

B₁

193

182

0.943

107

761

B₂

3196

2998

0.938

107

762

B₂

3094

2930

0.947

107

763

B₂

1513

1444

0.954

107

764

B₂

1381

1315

0.953

107

765

B₂

934

903

0.967

107

766

B₂

779

743

0.954

107

767

CH₂CCHCH₃

1,2-Butadiene

3197

3061

0.958

108

768

3185

3010

0.945

108

769

3180

2965

0.932

108

770

3084

2905

0.942

108

771

2091

1970

0.942

108

772

1535

1453

0.946

108

773

1503

1437

0.956

108

774

1441

1389

0.964

108

775

1388

1330

0.958

108

776

1166

1132

0.971

108

777

1111

1074

0.966

108

778

896

876

0.978

108

779

889

859

0.966

108

780

573

555

0.968

108

781

211

210

0.997

108

782

3266

3061

0.937

108

783

3148

2965

0.942

108

784

1517

1453

0.958

108

785

1079

1110

1.029

108

786

1042

1011

0.970

108

787

908

842

0.927

108

788

544

523

0.961

108

789

347

322

0.929

108

790

C₄H₆

Cyclobutene

A₁

3268

3060

0.936

109

791

A₁

3104

2935

0.946

109

792

A₁

1651

1570

0.951

109

793

A₁

1526

1450

0.950

109

794

A₁

1255

1276

1.017

109

795

A₁

1154

1186

1.027

109

796

A₁

1024

1113

1.087

109

797

A₁

923

886

0.960

109

798

A₂

3142

2955

0.940

109

799

A₂

1201

1276

1.062

109

800

A₂

1053

1081

1.027

109

801

A₂

950

850

0.894

109

802

A₂

310

325

1.049

109

803

B₁

3157

2955

0.936

109

804

B₁

1123

1074

0.957

109

805

B₁

886

846

0.955

109

806

B₁

666

635

0.954

109

807

B₂

3236

3047

0.942

109

808

B₂

3097

2916

0.941

109

809

B₂

1503

1427

0.949

109

810

B₂

1347

1294

0.960

109

811

B₂

1261

1214

0.963

109

812

B₂

923

888

0.962

109

813

B₂

871

740

0.849

109

814

C₄H₆

Methylenecyclopropane

A₁

3183

3010

0.946

110

815

A₁

3173

3002

0.946

110

816

A₁

1876

1743

0.929

110

817

A₁

1514

1437

0.949

110

818

A₁

1471

1410

0.959

110

819

A₁

1090

1036

0.951

110

820

A₁

1069

1002

0.937

110

821

A₁

764

723

0.946

110

822

A₂

3250

3051

0.939

110

823

A₂

1194

1144

0.958

110

824

A₂

974

937

0.962

110

825

A₂

632

616

0.975

110

826

B₁

3262

3071

0.941

110

827

B₁

1120

1072

0.957

110

828

B₁

941

889

0.945

110

829

B₁

767

748

0.975

110

830

B₁

304

360

1.184

110

831

B₂

3269

3086

0.944

110

832

B₂

3169

2999

0.946

110

833

B₂

1476

1353

0.916

110

834

B₂

1170

1174

1.003

110

835

B₂

1104

1125

1.019

110

836

B₂

928

792

0.853

110

837

B₂

360

290

0.806

110

838

C₄H₆

Bicyclo[1.1.0]butane

A₁

3317

3131

0.944

111

839

A₁

3228

3044

0.943

111

840

A₁

3126

2935

0.939

111

841

A₁

1559

1501

0.963

111

842

A₁

1325

1266

0.956

111

843

A₁

1130

1081

0.957

111

844

A₁

905

839

0.927

111

845

A₁

710

657

0.925

111

846

A₁

435

423

0.972

111

847

A₂

1204

1172

0.974

111

848

A₂

1109

1063

0.958

111

849

A₂

948

909

0.959

111

850

A₂

880

838

0.953

111

851

B₁

3303

3120

0.944

111

852

B₁

1201

1110

0.924

111

853

B₁

1160

1092

0.941

111

854

B₁

1030

980

0.952

111

855

B₁

781

737

0.944

111

856

B₂

3229

3044

0.943

111

857

B₂

3130

2969

0.949

111

858

B₂

1518

1485

0.978

111

859

B₂

1347

1261

0.936

111

860

B₂

1121

1081

0.964

111

861

B₂

961

935

0.973

111

862

CH₃CH₂NH₂

Ethylamine

3537

3345

0.946

112

863

3157

2985

0.946

112

864

3095

2840

0.917

112

865

3076

2860

0.930

112

866

1699

1622

0.955

112

867

1541

1487

0.965

112

868

1523

1465

0.962

112

869

1441

1378

0.956

112

870

1408

1397

0.993

112

871

1184

1016

0.858

112

872

1101

1086

0.987

112

873

934

892

0.955

112

874

896

773

0.862

112

875

405

403

0.995

112

876

3619

3412

0.943

112

877

3159

2924

0.926

112

878

3131

2906

0.928

112

879

1528

1455

0.952

112

880

1418

1238

0.873

112

881

1295

1293

0.998

112

882

1023

1117

1.092

112

883

785

816

1.039

112

884

301

259

0.861

112

885

257

218

0.849

112

886

CH₃CH₂CHO

Propanal

3182

2981

0.937

113

887

3103

2904

0.936

113

888

3077

2895

0.941

113

889

2968

2809

0.947

113

890

1852

1743

0.941

113

891

1531

1460

0.954

113

892

1493

1416

0.949

113

893

1456

1390

0.955

113

894

1440

1376

0.956

113

895

1398

1335

0.955

113

896

1134

1093

0.964

113

897

1019

993

0.974

113

898

879

848

0.965

113

899

677

668

0.987

113

900

261

271

1.037

113

901

3187

2992

0.939

113

902

3111

2942

0.946

113

903

1526

1451

0.951

113

904

1304

1250

0.959

113

905

1170

1118

0.955

113

906

915

892

0.975

113

907

688

660

0.960

113

908

239

220

0.922

113

909

142

135

0.952

113

910

C₃H₆S

Thietane

3195

2994

0.937

114

911

3165

2972

0.939

114

912

3127

2946

0.942

114

913

3111

2903

0.933

114

914

1540

1470

0.955

114

915

1512

1452

0.960

114

916

1286

1224

0.952

114

917

1230

1183

0.962

114

918

1008

975

0.967

114

919

968

933

0.964

114

920

878

845

0.963

114

921

723

700

0.968

114

922

546

529

0.969

114

923

163

114

924

3191

2994

0.938

114

925

3126

2950

0.944

114

926

1514

1454

0.960

114

927

1337

1281

0.958

114

928

1279

1229

0.961

114

929

1216

1165

0.958

114

930

1053

1011

0.960

114

931

1009

986

0.978

114

932

836

823

0.984

114

933

709

677

0.954

114

934

C₃H₈

Propane

A₁

3162

2977

0.941

115

935

A₁

3085

2962

0.960

115

936

A₁

3082

2887

0.937

115

937

A₁

1547

1476

0.954

115

938

A₁

1525

1462

0.959

115

939

A₁

1453

1392

0.958

115

940

A₁

1200

1158

0.965

115

941

A₁

898

869

0.968

115

942

A₁

368

369

1.003

115

943

A₂

3153

2967

0.941

115

944

A₂

1524

1451

0.952

115

945

A₂

1339

1278

0.954

115

946

A₂

920

940

1.022

115

947

A₂

225

216

0.958

115

948

B₁

3162

2973

0.940

115

949

B₁

3118

2968

0.952

115

950

B₁

1541

1472

0.955

115

951

B₁

1238

1192

0.963

115

952

B₁

758

748

0.986

115

953

B₁

281

268

0.955

115

954

B₂

3160

2968

0.939

115

955

B₂

3080

2887

0.937

115

956

B₂

1532

1464

0.956

115

957

B₂

1440

1378

0.957

115

958

B₂

1394

1338

0.960

115

959

B₂

1088

1054

0.968

115

960

B₂

944

922

0.977

115

961

C₃H₇N

Cyclopropylamine

3548

3348

0.944

116

962

3294

3100

0.941

116

963

3198

3032

0.948

116

964

3145

2975

0.946

116

965

1694

1617

0.955

116

966

1539

1456

0.946

116

967

1444

1374

0.952

116

968

1265

1214

0.960

116

969

1202

1168

0.972

116

970

1087

1150

1.058

116

971

1041

1020

0.979

116

972

894

989

1.106

116

973

840

805

0.958

116

974

784

762

0.972

116

975

408

1.000

116

976

3631

3412

0.940

116

977

3282

3100

0.945

116

978

3191

3023

0.947

116

979

1479

1424

0.963

116

980

1302

1104

0.848

116

981

1220

1045

0.857

116

982

1161

1026

0.884

116

983

1101

940

0.854

116

984

935

884

0.945

116

985

858

830

0.968

116

986

404

396

0.979

116

987

279

254

0.911

116

988

CH₃CHClCH₃

Propane, 2-chloro-

3191

3005

0.942

117

989

3171

2955

0.932

117

990

3143

2927

0.931

117

991

3090

2878

0.931

117

992

1537

1472

0.958

117

993

1524

1454

0.954

117

994

1451

1390

0.958

117

995

1320

1270

0.962

117

996

1210

1163

0.961

117

997

1103

1065

0.966

117

998

923

888

0.962

117

999

659

633

0.960

117

1000

426

418

0.982

117

1001

341

336

0.986

117

1002

279

253

0.905

117

1003

3186

2997

0.941

117

1004

3165

2985

0.943

117

1005

3086

2947

0.955

117

1006

1517

1472

0.971

117

1007

1513

1454

0.961

117

1008

1438

1377

0.957

117

1009

1386

1334

0.963

117

1010

1174

1123

0.956

117

1011

972

1.000

117

1012

953

936

0.982

117

1013

328

317

0.966

117

1014

249

276

1.109

117

1015

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3191

2989

0.937

118

1016

A₁

3174

2941

0.927

118

1017

A₁

3076

2911

0.946

118

1018

A₁

1755

1661

0.947

118

1019

A₁

1533

1470

0.959

118

1020

A₁

1476

1416

0.959

118

1021

A₁

1441

1366

0.948

118

1022

A₁

1102

1064

0.966

118

1023

A₁

830

801

0.965

118

1024

A₁

374

383

1.023

118

1025

A₂

3132

2970

0.948

118

1026

A₂

1505

1459

0.970

118

1027

A₂

1037

1076

1.037

118

1028

A₂

719

118

1029

A₂

172

193

1.123

118

1030

B₁

3135

2945

0.939

118

1031

B₁

1522

1444

0.949

118

1032

B₁

1121

1079

0.962

118

1033

B₁

941

890

0.946

118

1034

B₁

436

429

0.984

118

1035

B₁

211

196

0.929

118

1036

B₂

3275

3086

0.942

118

1037

B₂

3171

2980

0.940

118

1038

B₂

3072

2893

0.942

118

1039

B₂

1519

1458

0.960

118

1040

B₂

1445

1381

0.956

118

1041

B₂

1326

1282

0.967

118

1042

B₂

1004

1043

1.038

118

1043

B₂

980

974

0.994

118

1044

B₂

434

430

0.992

118

1045

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3208

3033

0.945

119

1046

A₁

3190

2965

0.929

119

1047

A₁

3084

2878

0.933

119

1048

A₁

1768

1669

0.944

119

1049

A₁

1531

1448

0.946

119

1050

A₁

1453

1397

0.962

119

1051

A₁

1310

1261

0.962

119

1052

A₁

1040

986

0.948

119

1053

A₁

883

880

0.997

119

1054

A₁

297

290

0.977

119

1055

A₂

3139

2988

0.952

119

1056

A₂

1515

1464

0.966

119

1057

A₂

1074

1037

0.965

119

1058

A₂

1021

880

0.862

119

1059

A₂

394

396

1.005

119

1060

B₁

3139

2965

0.945

119

1061

B₁

1521

1448

0.952

119

1062

B₁

1085

986

0.909

119

1063

B₁

712

673

0.945

119

1064

B₂

3187

3033

0.952

119

1065

B₂

3172

2965

0.935

119

1066

B₂

3081

2900

0.941

119

1067

B₂

1522

1448

0.951

119

1068

B₂

1466

1420

0.968

119

1069

B₂

1415

1397

0.987

119

1070

B₂

1174

1135

0.967

119

1071

B₂

1000

986

0.986

119

1072

B₂

567

583

1.029

119

1073

N(CH₃)₃

Trimethylamine

A₁

3122

2953

0.946

120

1074

A₁

3003

2775

0.924

120

1075

A₁

1539

1459

0.948

120

1076

A₁

1517

1444

0.952

120

1077

A₁

1242

1186

0.955

120

1078

A₁

862

828

0.961

120

1079

A₁

373

367

0.983

120

1080

A₂

3162

2977

0.942

120

1081

A₂

1524

1453

0.953

120

1082

A₂

1086

1046

0.964

120

1083

A₂

252

255

1.013

120

1084

3167

2981

0.941

120

1085

3118

2953

0.947

120

1086

2993

2776

0.928

120

1087

1545

1471

0.952

120

1088

1517

1444

0.952

120

1089

1473

1409

0.957

120

1090

1342

1275

0.950

120

1091

1142

1103

0.966

120

1092

1089

1043

0.958

120

1093

428

424

0.989

120

1094

284

281

0.991

120

1095

CH₃CH(CH₃)CH₃

Isobutane

A₁

3156

2965

0.940

121

1096

A₁

3079

2904

0.943

121

1097

A₁

3070

2880

0.938

121

1098

A₁

1547

1477

0.955

121

1099

A₁

1460

1394

0.955

121

1100

A₁

1235

1177

0.953

121

1101

A₁

821

797

0.971

121

1102

A₁

433

426

0.984

121

1103

A₂

3154

121

1104

A₂

1516

121

1105

A₂

969

121

1106

A₂

216

198

0.915

121

1107

3158

2962

0.938

121

1108

3147

2951

0.938

121

1109

3073

2887

0.939

121

1110

1540

1468

0.953

121

1111

1521

1459

0.959

121

1112

1435

1371

0.955

121

1113

1389

1330

0.958

121

1114

1220

1166

0.956

121

1115

1000

961

0.961

121

1116

937

918

0.980

121

1117

365

367

1.005

121

1118

268

280

1.043

121

1119

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 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
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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. 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