CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

B2PLYP/aug-cc-pVTZ

Scale factor	How many	Source
Molecules	Vibrations
0.961 ± 0.018	120	1126	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.961 ± 0.018

120

1126

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
LiH	Lithium Hydride	1	Σ	1424	1360	0.955	1	1
BeH	beryllium monohydride	1	Σ	2077	1987	0.957	2	2
BH	Boron monohydride	1	Σ	2394	2269	0.948	3	3
C₂	Carbon diatomic	1	Σ_g	1841	1827	0.993	4	4
CN	Cyano radical	1	Σ	2074	2042	0.985	5	5
N₂	Nitrogen diatomic	1	Σ_g	2341	2330	0.995	6	6
		1	Σ_g	1746	1733	0.993	6	7
PN	Phosphorus mononitride	1	Σ	1302	1323	1.016	7	8
P₂	Phosphorus diatomic	1	Σ_g	765	775	1.013	8	9
OH	Hydroxyl radical	1	Σ	3736	3570	0.955	9	10
CO	Carbon monoxide	1	Σ	2153	2143	0.995	10	11
SiO	Silicon monoxide	1	Σ	1204	1230	1.022	11	12
HS	Mercapto radical	1	Σ	2706	2599	0.961	12	13
CS	carbon monosulfide	1	Σ	1276	1272	0.997	13	14
SO	Sulfur monoxide	1	Σ	1115	1138	1.020	14	15
		1	Σ	1080	1054	0.976	14	16
SiS	silicon monosulfide	1	Σ	734	744	1.014	15	17
HF	Hydrogen fluoride	1	Σ	4102	3961	0.966	16	18
CF	Fluoromethylidyne	1	Σ	1295	1286	0.993	17	19
AlF	Aluminum monofluoride	1	Σ	764	793	1.037	18	20
SF	Monosulfur monofluoride	1	Σ	825	829	1.004	19	21
HCl	Hydrogen chloride	1	Σ	2985	2886	0.967	20	22
ClO	Monochlorine monoxide	1	Σ	872	843	0.966	21	23
ClF	Chlorine monofluoride	1	Σ	787	773	0.982	22	24
NaCl	Sodium Chloride	1	Σ	355	361	1.017	23	25
AlCl	Aluminum monochloride	1	Σ	461	478	1.035	24	26
Cl₂	Chlorine diatomic	1	Σ_g	551	554	1.005	25	27
HCN	Hydrogen cyanide	1	Σ	3458	3312	0.958	26	28
		2	Σ	2125	2089	0.983	26	29
		3	Π	746	712	0.955	26	30
HNC	hydrogen isocyanide	1	Σ	3815	3653	0.957	27	31
		2	Σ	2059	2029	0.985	27	32
		3	Π	466	477	1.023	27	33
HCP	Phosphaethyne	1	Σ	3358	3217	0.958	28	34
		2	Σ	1291	1278	0.990	28	35
		3	Π	699	674	0.964	28	36
H₂O	Water	1	A₁	3812	3657	0.959	29	37
		2	A₁	1635	1595	0.975	29	38
		3	B₂	3924	3756	0.957	29	39
HNO	Nitrosyl hydride	1	A'	2944	2684	0.912	30	40
		2	A'	1603	1565	0.977	30	41
		3	A'	1540	1501	0.974	30	42
N₂O	Nitrous oxide	1	Σ	2259	2224	0.984	31	43
		2	Σ	1298	1285	0.990	31	44
		3	Π	599	589	0.984	31	45
H₂S	Hydrogen sulfide	1	A₁	2723	2615	0.960	32	46
		2	A₁	1214	1183	0.974	32	47
		3	B₂	2738	2626	0.959	32	48
HBS	hydrogen boron sulfide	1	Σ	2856	2736	0.958	33	49
		2	Σ	1182	1172	0.992	33	50
OCS	Carbonyl sulfide	1	Σ	2079	2062	0.992	34	51
		2	Σ	872	859	0.985	34	52
		3	Π	523	520	0.994	34	53
SO₂	Sulfur dioxide	1	A₁	1111	1151	1.036	35	54
		2	A₁	503	518	1.030	35	55
		3	B₂	1304	1362	1.044	35	56
SSO	Disulfur monoxide	1	A'	1128	1166	1.034	36	57
		2	A'	663	679	1.024	36	58
		3	A'	370	380	1.026	36	59
HOF	Hypofluorous acid	1	A'	3743	3578	0.956	37	60
		2	A'	1404	1362	0.970	37	61
		3	A'	964	893	0.927	37	62
CF₂	Difluoromethylene	1	A₁	1228	1225	0.998	38	63
		2	A₁	670	667	0.995	38	64
		3	B₂	1112	1114	1.002	38	65
FNO	Nitrosyl fluoride	1	A'	1903	1844	0.969	39	66
		2	A'	756	766	1.013	39	67
		3	A'	501	520	1.039	39	68
F₂O	Difluorine monoxide	1	A₁	988	928	0.939	40	69
		2	A₁	476	461	0.969	40	70
		3	B₂	881	831	0.943	40	71
HOCl	hypochlorous acid	1	A'	3773	3609	0.957	41	72
		2	A'	1264	1239	0.980	41	73
		3	A'	746	724	0.971	41	74
ClCN	chlorocyanogen	1	Σ	2232	2216	0.993	42	75
		2	Σ	745	744	0.999	42	76
		3	Π	394	378	0.959	42	77
ClNO	Nitrosyl chloride	1	A'	1855	1800	0.970	43	78
		2	A'	599	596	0.994	43	79
		3	A'	333	332	0.998	43	80
OClO	Chlorine dioxide	1	A₁	924	946	1.023	44	81
		2	A₁	428	448	1.047	44	82
		3	B₂	1058	1110	1.049	44	83
NH₃	Ammonia	1	A₁	3489	3337	0.957	45	84
		2	A₁	1037	950	0.916	45	85
		3	E	3617	3444	0.952	45	86
		4	E	1673	1627	0.972	45	87
PH₃	Phosphine	1	A₁	2426	2323	0.957	46	88
		2	A₁	1019	992	0.974	46	89
		3	E	2435	2328	0.956	46	90
		4	E	1150	1118	0.972	46	91
H₂CO	Formaldehyde	1	A₁	2930	2782	0.950	47	92
		2	A₁	1782	1746	0.980	47	93
		3	A₁	1538	1500	0.975	47	94
		4	B₁	1201	1167	0.972	47	95
		5	B₂	2991	2843	0.950	47	96
		6	B₂	1267	1249	0.986	47	97
H₂O₂	Hydrogen peroxide	1	A	3776	3599	0.953	48	98
		2	A	1431	1402	0.980	48	99
		3	A	930	877	0.943	48	100
		4	A	376	371	0.988	48	101
		5	B	3776	3608	0.955	48	102
		6	B	1320	1266	0.959	48	103
H₂CS	Thioformaldehyde	1	A₁	3090	2971	0.962	49	104
		2	A₁	1500	1456	0.970	49	105
		3	A₁	1079	1059	0.981	49	106
		4	B₁	1026	990	0.965	49	107
		5	B₂	3176	3025	0.952	49	108
		6	B₂	1007	991	0.984	49	109
CF₂O	Carbonic difluoride	1	A₁	1949	1928	0.989	50	110
		2	A₁	964	965	1.001	50	111
		3	A₁	580	584	1.008	50	112
		4	B₁	778	774	0.995	50	113
		5	B₂	1231	1249	1.014	50	114
		6	B₂	616	626	1.016	50	115
NF₃	Nitrogen trifluoride	1	A₁	1042	1032	0.990	51	116
		2	A₁	654	647	0.990	51	117
		3	E	894	907	1.015	51	118
		4	E	493	492	0.998	51	119
PF₃	Phosphorus trifluoride	1	A₁	872	892	1.023	52	120
		2	A₁	469	487	1.039	52	121
		3	E	838	860	1.026	52	122
		4	E	334	344	1.029	52	123
ClNO₂	Nitryl chloride	1	A₁	1297	1267	0.977	53	124
		2	A₁	788	793	1.006	53	125
		3	A₁	361	364	1.007	53	126
		4	B₁	661	652	0.986	53	127
		5	B₂	1746	1684	0.965	53	128
		6	B₂	406	408	1.004	53	129
ClF₃	Chlorine trifluoride	1	A₁	754	752	0.998	54	130
		2	A₁	519	529	1.020	54	131
		3	A₁	304	328	1.080	54	132
		4	B₁	323	328	1.015	54	133
		5	B₂	694	702	1.012	54	134
		6	B₂	412	442	1.073	54	135
CCl₂O	Phosgene	1	A₁	1837	1827	0.995	55	136
		2	A₁	565	567	1.003	55	137
		3	A₁	301	285	0.947	55	138
		4	B₁	587	580	0.988	55	139
		5	B₂	828	849	1.025	55	140
		6	B₂	439	440	1.003	55	141
PCl₃	Phosphorus trichloride	1	A₁	506	504	0.995	56	142
		2	A₁	253	252	0.998	56	143
		3	E	490	482	0.985	56	144
		4	E	182	198	1.087	56	145
CH₂NH	Methanimine	1	A'	3459	3263	0.943	57	146
		2	A'	3154	3024	0.959	57	147
		3	A'	3054	2914	0.954	57	148
		4	A'	1689	1638	0.970	57	149
		5	A'	1492	1452	0.973	57	150
		6	A'	1374	1344	0.978	57	151
		7	A'	1075	1058	0.984	57	152
		8	A"	1165	1127	0.968	57	153
		9	A"	1099	1061	0.965	57	154
NH₂OH	hydroxylamine	1	A'	3828	3650	0.954	58	155
		2	A'	3468	3294	0.950	58	156
		3	A'	1670	1605	0.961	58	157
		4	A'	1397	1353	0.969	58	158
		5	A'	1150	1115	0.970	58	159
		6	A'	924	895	0.969	58	160
		7	A"	3552	3359	0.946	58	161
		8	A"	1332	1295	0.972	58	162
		9	A"	412	386	0.936	58	163
CH₂CO	Ketene	1	A₁	3204	3070	0.958	59	164
		2	A₁	2194	2152	0.981	59	165
		3	A₁	1416	1388	0.980	59	166
		4	A₁	1162	1118	0.962	59	167
		5	B₁	590	588	0.996	59	168
		6	B₁	536	528	0.985	59	169
		7	B₂	3303	3166	0.958	59	170
		8	B₂	993	977	0.984	59	171
		9	B₂	441	433	0.981	59	172
HCOOH	Formic acid	1	A'	3732	3570	0.957	60	173
		2	A'	3092	2943	0.952	60	174
		3	A'	1794	1770	0.987	60	175
		4	A'	1407	1387	0.986	60	176
		5	A'	1303	1229	0.943	60	177
		6	A'	1124	1105	0.983	60	178
		7	A'	627	625	0.996	60	179
		8	A"	1055	1033	0.979	60	180
		9	A"	677	638	0.943	60	181
HNO₃	Nitric acid	1	A'	3717	3550	0.955	61	182
		2	A'	1737	1708	0.983	61	183
		3	A'	1332	1331	0.999	61	184
		4	A'	1303	1325	1.017	61	185
		5	A'	884	879	0.995	61	186
		6	A'	645	647	1.003	61	187
		7	A'	583	579	0.994	61	188
		8	A"	774	762	0.985	61	189
		9	A"	486	456	0.939	61	190
CH₃F	Methyl fluoride	1	A₁	3061	2930	0.957	62	191
		2	A₁	1496	1464	0.979	62	192
		3	A₁	1052	1049	0.997	62	193
		4	E	3149	3006	0.955	62	194
		5	E	1513	1467	0.969	62	195
		6	E	1203	1182	0.983	62	196
CH₂F₂	Methane, difluoro-	1	A₁	3089	2948	0.954	63	197
		2	A₁	1549	1508	0.974	63	198
		3	A₁	1114	1111	0.998	63	199
		4	A₁	526	529	1.005	63	200
		5	A₂	1279	1262	0.987	63	201
		6	B₁	3165	3014	0.952	63	202
		7	B₁	1191	1178	0.990	63	203
		8	B₂	1464	1435	0.980	63	204
		9	B₂	1081	1090	1.008	63	205
CHF₃	Methane, trifluoro-	1	A₁	3166	3036	0.959	64	206
		2	A₁	1141	1117	0.979	64	207
		3	A₁	697	700	1.005	64	208
		4	E	1399	1372	0.981	64	209
		5	E	1150	1152	1.002	64	210
		6	E	504	507	1.005	64	211
SiH₃F	monofluorosilane	1	A₁	2283	2206	0.966	65	212
		2	A₁	999	990	0.991	65	213
		3	A₁	859	872	1.016	65	214
		4	E	2290	2196	0.959	65	215
		5	E	977	956	0.978	65	216
		6	E	731	728	0.996	65	217
CH₃Cl	Methyl chloride	1	A₁	3095	2966	0.958	66	218
		2	A₁	1391	1355	0.974	66	219
		3	A₁	728	732	1.006	66	220
		4	E	3196	3042	0.952	66	221
		5	E	1500	1455	0.970	66	222
		6	E	1038	1015	0.977	66	223
SiH₃Cl	chlorosilane	1	A₁	2279	2201	0.966	67	224
		2	A₁	959	949	0.990	67	225
		3	A₁	540	551	1.020	67	226
		4	E	2292	2195	0.958	67	227
		5	E	967	954	0.986	67	228
		6	E	664	664	1.000	67	229
CH₂Cl₂	Methylene chloride	1	A₁	3143	2999	0.954	68	230
		2	A₁	1479	1467	0.992	68	231
		3	A₁	714	717	1.004	68	232
		4	A₁	282	282	0.999	68	233
		5	A₂	1185	1153	0.973	68	234
		6	B₁	3221	3040	0.944	68	235
		7	B₁	912	898	0.984	68	236
		8	B₂	1299	1268	0.976	68	237
		9	B₂	746	758	1.016	68	238
SiH₂Cl₂	dichlorosilane	1	A₁	2303	2224	0.966	69	239
		2	A₁	964	954	0.990	69	240
		3	A₁	521	527	1.012	69	241
		4	A₁	184	188	1.020	69	242
		5	A₂	713	710	0.996	69	243
		6	B₁	2320	2237	0.964	69	244
		7	B₁	599	602	1.005	69	245
		8	B₂	880	876	0.996	69	246
		9	B₂	579	590	1.019	69	247
CHCl₃	Chloroform	1	A₁	3195	3034	0.950	70	248
		2	A₁	674	680	1.009	70	249
		3	A₁	367	366	0.998	70	250
		4	E	1247	1220	0.978	70	251
		5	E	758	774	1.021	70	252
		6	E	260	260	1.001	70	253
CF₂Cl₂	difluorodichloromethane	1	A₁	1096	1101	1.004	71	254
		2	A₁	665	667	1.002	71	255
		3	A₁	452	458	1.012	71	256
		4	A₁	260	262	1.008	71	257
		5	A₂	320	322	1.007	71	258
		6	B₁	890	902	1.013	71	259
		7	B₁	433	437	1.009	71	260
		8	B₂	1155	1159	1.004	71	261
		9	B₂	435	446	1.026	71	262
SiHCl₃	Trichlorosilane	1	A₁	2336	2261	0.968	72	263
		2	A₁	489	499	1.021	72	264
		3	A₁	248	254	1.024	72	265
		4	E	808	811	1.004	72	266
		5	E	593	600	1.013	72	267
		6	E	171	176	1.029	72	268
N₂H₄	Hydrazine	1	A	3588	3398	0.947	73	269
		2	A	3490	3329	0.954	73	270
		3	A	1693	1642	0.970	73	271
		4	A	1334	1275	0.956	73	272
		5	A	1116	1076	0.965	73	273
		6	A	818	780	0.954	73	274
		7	A	431	377	0.874	73	275
		8	B	3592	3350	0.933	73	276
		9	B	3483	3314	0.951	73	277
		10	B	1680	1628	0.969	73	278
		11	B	1304	1275	0.978	73	279
		12	B	992	966	0.974	73	280
CH₃CN	Acetonitrile	1	A₁	3075	2954	0.961	74	281
		2	A₁	2298	2267	0.986	74	282
		3	A₁	1423	1385	0.973	74	283
		4	A₁	929	920	0.990	74	284
		5	E	3152	3009	0.955	74	285
		6	E	1491	1448	0.971	74	286
		7	E	1070	1041	0.973	74	287
		8	E	373	362	0.971	74	288
CH₃OH	Methyl alcohol	1	A'	3848	3681	0.957	75	289
		2	A'	3144	3000	0.954	75	290
		3	A'	3026	2844	0.940	75	291
		4	A'	1525	1477	0.968	75	292
		5	A'	1489	1455	0.977	75	293
		6	A'	1374	1345	0.979	75	294
		7	A'	1083	1060	0.979	75	295
		8	A'	1048	1033	0.986	75	296
		9	A"	3080	2960	0.961	75	297
		10	A"	1515	1477	0.975	75	298
		11	A"	1180	1165	0.987	75	299
		12	A"	290	200	0.689	75	300
CHONH₂	formamide	1	A'	3741	3564	0.953	76	301
		2	A'	3598	3439	0.956	76	302
		3	A'	2986	2854	0.956	76	303
		4	A'	1775	1754	0.988	76	304
		5	A'	1625	1577	0.971	76	305
		6	A'	1421	1390	0.978	76	306
		7	A'	1272	1258	0.989	76	307
		8	A'	1055	1046	0.991	76	308
		9	A'	567	581	1.026	76	309
		10	A"	1047	1021	0.975	76	310
		11	A"	640	603	0.942	76	311
		12	A"	206	289	1.403	76	312
CH₃SH	Methanethiol	1	A'	3163	3000	0.948	77	313
		2	A'	3076	2931	0.953	77	314
		3	A'	2715	2597	0.957	77	315
		4	A'	1504	1475	0.981	77	316
		5	A'	1369	1335	0.975	77	317
		6	A'	1104	1074	0.973	77	318
		7	A'	803	803	0.999	77	319
		8	A'	712	708	0.995	77	320
		9	A"	3165	3000	0.948	77	321
		10	A"	1491	1430	0.959	77	322
		11	A"	983	976	0.993	77	323
CH₂CHF	Ethene, fluoro-	1	A'	3289	3115	0.947	78	324
		2	A'	3231	3080	0.953	78	325
		3	A'	3190	3052	0.957	78	326
		4	A'	1705	1654	0.970	78	327
		5	A'	1422	1380	0.971	78	328
		6	A'	1339	1306	0.975	78	329
		7	A'	1170	1156	0.988	78	330
		8	A'	940	929	0.988	78	331
		9	A'	486	483	0.994	78	332
		10	A"	969	940	0.970	78	333
		11	A"	895	863	0.964	78	334
		12	A"	732	711	0.971	78	335
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3217	3070	0.954	79	336
		2	A₁	1772	1728	0.975	79	337
		3	A₁	1422	1360	0.956	79	338
		4	A₁	939	926	0.987	79	339
		5	A₁	551	550	0.998	79	340
		6	A₂	726	714	0.983	79	341
		7	B₁	830	803	0.967	79	342
		8	B₁	632	611	0.967	79	343
		9	B₂	3321	3154	0.950	79	344
		10	B₂	1310	1302	0.994	79	345
		11	B₂	969	955	0.985	79	346
		12	B₂	441	438	0.993	79	347
C₂H₃Cl	Ethene, chloro-	1	A'	3271	3121	0.954	80	348
		2	A'	3231	3086	0.955	80	349
		3	A'	3175	3030	0.954	80	350
		4	A'	1659	1608	0.969	80	351
		5	A'	1414	1368	0.967	80	352
		6	A'	1310	1279	0.977	80	353
		7	A'	1046	1030	0.984	80	354
		8	A'	716	720	1.005	80	355
		9	A'	398	395	0.993	80	356
		10	A"	980	941	0.960	80	357
		11	A"	930	896	0.964	80	358
		12	A"	637	620	0.973	80	359
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3188	3035	0.952	81	360
		2	A₁	1657	1627	0.982	81	361
		3	A₁	1411	1400	0.992	81	362
		4	A₁	603	603	0.999	81	363
		5	A₁	298	299	1.003	81	364
		6	A₂	702	686	0.977	81	365
		7	B₁	898	875	0.975	81	366
		8	B₁	472	460	0.976	81	367
		9	B₂	3288	3130	0.952	81	368
		10	B₂	1105	1095	0.991	81	369
		11	B₂	785	800	1.019	81	370
		12	B₂	376	372	0.990	81	371
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3246	3077	0.948	82	372
		2	A₁	1642	1587	0.967	82	373
		3	A₁	1214	1179	0.972	82	374
		4	A₁	719	711	0.989	82	375
		5	A₁	167	173	1.039	82	376
		6	A₂	904	876	0.969	82	377
		7	A₂	420	406	0.966	82	378
		8	B₁	713	697	0.978	82	379
		9	B₂	3224	3072	0.953	82	380
		10	B₂	1323	1303	0.985	82	381
		11	B₂	858	857	0.999	82	382
		12	B₂	575	571	0.993	82	383
CH₃CCH	propyne	1	A₁	3486	3334	0.957	83	384
		2	A₁	3057	2918	0.955	83	385
		3	A₁	2189	2124	0.970	83	386
		4	A₁	1425	1382	0.970	83	387
		5	A₁	943	931	0.987	83	388
		6	E	3123	3008	0.963	83	389
		7	E	1495	1452	0.971	83	390
		8	E	1066	1053	0.988	83	391
		9	E	662	633	0.956	83	392
		10	E	338	328	0.971	83	393
CH₃NH₂	methyl amine	1	A'	3521	3361	0.955	84	394
		2	A'	3090	2961	0.958	84	395
		3	A'	3004	2820	0.939	84	396
		4	A'	1668	1623	0.973	84	397
		5	A'	1514	1473	0.973	84	398
		6	A'	1468	1430	0.974	84	399
		7	A'	1178	1130	0.960	84	400
		8	A'	1063	1044	0.983	84	401
		9	A'	833	780	0.937	84	402
		10	A"	3602	3427	0.951	84	403
		11	A"	3126	2985	0.955	84	404
		12	A"	1534	1485	0.968	84	405
		13	A"	1354	1335	0.986	84	406
		14	A"	977			84	407
		15	A"	294	268	0.912	84	408
C₃H₃N	acrylonitrile	1	A'	3273	3125	0.955	85	409
		2	A'	3202	3078	0.961	85	410
		3	A'	3178	3042	0.957	85	411
		4	A'	2266	2239	0.988	85	412
		5	A'	1672	1615	0.966	85	413
		6	A'	1456	1416	0.972	85	414
		7	A'	1327	1282	0.966	85	415
		8	A'	1115	1096	0.983	85	416
		9	A'	883	869	0.984	85	417
		10	A'	574	570	0.993	85	418
		11	A'	235	242	1.031	85	419
		12	A"	1010	972	0.963	85	420
		13	A"	994	954	0.960	85	421
		14	A"	708	683	0.965	85	422
		15	A"	345	362	1.050	85	423
CH₂N₄	1H-Tetrazole	1	A'	3660	3447	0.942	86	424
		2	A'	3302	3102	0.939	86	425
		3	A'	1493	1441	0.965	86	426
		4	A'	1453	1384	0.952	86	427
		5	A'	1260	1259	0.999	86	428
		6	A'	1248	1159	0.928	86	429
		7	A'	1145	1084	0.947	86	430
		8	A'	1059	1015	0.958	86	431
		9	A'	1036	1002	0.967	86	432
		10	A'	1007	969	0.962	86	433
		11	A'	956	925	0.967	86	434
		12	A"	869	906	1.042	86	435
		13	A"	739	663	0.897	86	436
		14	A"	693	658	0.949	86	437
		15	A"	593	578	0.974	86	438
CH₃PH₂	Methyl phosphine	1	A'	3153	3000	0.952	87	439
		2	A'	3063	2938	0.959	87	440
		3	A'	2411	2297	0.953	87	441
		4	A'	1487	1450	0.975	87	442
		5	A'	1336	1238	0.927	87	443
		6	A'	1127	1086	0.964	87	444
		7	A'	1000	977	0.977	87	445
		8	A'	742	740	0.997	87	446
		9	A'	681	677	0.994	87	447
		10	A"	3139	2992	0.953	87	448
		11	A"	2417	2312	0.956	87	449
		12	A"	1493	1450	0.971	87	450
		13	A"	1043	1017	0.975	87	451
		15	A"	233	207	0.888	87	452
CH₃CHO	Acetaldehyde	1	A'	3165	3014	0.952	88	453
		2	A'	3047	2923	0.959	88	454
		3	A'	2915	2716	0.932	88	455
		4	A'	1780	1743	0.979	88	456
		5	A'	1474	1433	0.972	88	457
		6	A'	1427	1395	0.977	88	458
		7	A'	1391	1352	0.972	88	459
		8	A'	1139	1114	0.978	88	460
		9	A'	896	867	0.968	88	461
		10	A'	509	509	0.999	88	462
		11	A"	3108	2964	0.954	88	463
		12	A"	1485	1431	0.963	88	464
		13	A"	1140	1102	0.967	88	465
		14	A"	780	764	0.980	88	466
		15	A"	159	150	0.945	88	467
C₂H₄O	Ethylene oxide	1	A₁	3125	3006	0.962	89	468
		2	A₁	1548	1467	0.948	89	469
		3	A₁	1303	1267	0.973	89	470
		4	A₁	1153	1146	0.994	89	471
		5	A₁	889	857	0.964	89	472
		6	A₂	3204	3063	0.956	89	473
		7	A₂	1183	1050	0.887	89	474
		8	A₂	1053	1020	0.968	89	475
		9	B₁	3219	3065	0.952	89	476
		10	B₁	1172	1146	0.978	89	477
		11	B₁	823	797	0.968	89	478
		12	B₂	3118	3006	0.964	89	479
		13	B₂	1516	1459	0.963	89	480
		14	B₂	1172	1159	0.989	89	481
		15	B₂	838	824	0.983	89	482
CH₃ONO	Methyl nitrite	1	A'	3189	3037	0.952	90	483
		2	A'	3066	2950	0.962	90	484
		3	A'	1624	1613	0.993	90	485
		4	A'	1504	1454	0.967	90	486
		5	A'	1450	1408	0.971	90	487
		6	A'	1191	1239	1.040	90	488
		7	A'	1002	991	0.989	90	489
		8	A'	847	838	0.989	90	490
		9	A'	627	627	1.001	90	491
		10	A'	348	346	0.995	90	492
		11	A"	3142	2991	0.952	90	493
		12	A"	1493	1438	0.964	90	494
		13	A"	1163	1143	0.982	90	495
		14	A"	366			90	496
		15	A"	191	186	0.976	90	497
C₂H₄S	Thiirane	1	A₁	3149	3014	0.957	91	498
		2	A₁	1507	1457	0.967	91	499
		5	A₁	630	627	0.996	91	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

LiH

Lithium Hydride

1424

1360

0.955

BeH

beryllium monohydride

2077

1987

0.957

Boron monohydride

2394

2269

0.948

C₂

Carbon diatomic

Σ_g

1841

1827

0.993

Cyano radical

2074

2042

0.985

N₂

Nitrogen diatomic

Σ_g

2341

2330

0.995

Σ_g

1746

1733

0.993

Phosphorus mononitride

1302

1323

1.016

P₂

Phosphorus diatomic

Σ_g

765

775

1.013

Hydroxyl radical

3736

3570

0.955

Carbon monoxide

2153

2143

0.995

SiO

Silicon monoxide

1204

1230

1.022

Mercapto radical

2706

2599

0.961

carbon monosulfide

1276

1272

0.997

Sulfur monoxide

1115

1138

1.020

1080

1054

0.976

SiS

silicon monosulfide

734

744

1.014

Hydrogen fluoride

4102

3961

0.966

Fluoromethylidyne

1295

1286

0.993

AlF

Aluminum monofluoride

764

793

1.037

Monosulfur monofluoride

825

829

1.004

HCl

Hydrogen chloride

2985

2886

0.967

ClO

Monochlorine monoxide

872

843

0.966

ClF

Chlorine monofluoride

787

773

0.982

NaCl

Sodium Chloride

355

361

1.017

AlCl

Aluminum monochloride

461

478

1.035

Cl₂

Chlorine diatomic

Σ_g

551

554

1.005

HCN

Hydrogen cyanide

3458

3312

0.958

2125

2089

0.983

746

712

0.955

HNC

hydrogen isocyanide

3815

3653

0.957

2059

2029

0.985

466

477

1.023

HCP

Phosphaethyne

3358

3217

0.958

1291

1278

0.990

699

674

0.964

H₂O

Water

A₁

3812

3657

0.959

A₁

1635

1595

0.975

B₂

3924

3756

0.957

HNO

Nitrosyl hydride

2944

2684

0.912

1603

1565

0.977

1540

1501

0.974

N₂O

Nitrous oxide

2259

2224

0.984

1298

1285

0.990

599

589

0.984

H₂S

Hydrogen sulfide

A₁

2723

2615

0.960

A₁

1214

1183

0.974

B₂

2738

2626

0.959

HBS

hydrogen boron sulfide

2856

2736

0.958

1182

1172

0.992

OCS

Carbonyl sulfide

2079

2062

0.992

872

859

0.985

523

520

0.994

SO₂

Sulfur dioxide

A₁

1111

1151

1.036

A₁

503

518

1.030

B₂

1304

1362

1.044

SSO

Disulfur monoxide

1128

1166

1.034

663

679

1.024

370

380

1.026

HOF

Hypofluorous acid

3743

3578

0.956

1404

1362

0.970

964

893

0.927

CF₂

Difluoromethylene

A₁

1228

1225

0.998

A₁

670

667

0.995

B₂

1112

1114

1.002

FNO

Nitrosyl fluoride

1903

1844

0.969

756

766

1.013

501

520

1.039

F₂O

Difluorine monoxide

A₁

988

928

0.939

A₁

476

461

0.969

B₂

881

831

0.943

HOCl

hypochlorous acid

3773

3609

0.957

1264

1239

0.980

746

724

0.971

ClCN

chlorocyanogen

2232

2216

0.993

745

744

0.999

394

378

0.959

ClNO

Nitrosyl chloride

1855

1800

0.970

599

596

0.994

333

332

0.998

OClO

Chlorine dioxide

A₁

924

946

1.023

A₁

428

448

1.047

B₂

1058

1110

1.049

NH₃

Ammonia

A₁

3489

3337

0.957

A₁

1037

950

0.916

3617

3444

0.952

1673

1627

0.972

PH₃

Phosphine

A₁

2426

2323

0.957

A₁

1019

992

0.974

2435

2328

0.956

1150

1118

0.972

H₂CO

Formaldehyde

A₁

2930

2782

0.950

A₁

1782

1746

0.980

A₁

1538

1500

0.975

B₁

1201

1167

0.972

B₂

2991

2843

0.950

B₂

1267

1249

0.986

H₂O₂

Hydrogen peroxide

3776

3599

0.953

1431

1402

0.980

930

877

0.943

100

376

371

0.988

101

3776

3608

0.955

102

1320

1266

0.959

103

H₂CS

Thioformaldehyde

A₁

3090

2971

0.962

104

A₁

1500

1456

0.970

105

A₁

1079

1059

0.981

106

B₁

1026

990

0.965

107

B₂

3176

3025

0.952

108

B₂

1007

991

0.984

109

CF₂O

Carbonic difluoride

A₁

1949

1928

0.989

110

A₁

964

965

1.001

111

A₁

580

584

1.008

112

B₁

778

774

0.995

113

B₂

1231

1249

1.014

114

B₂

616

626

1.016

115

NF₃

Nitrogen trifluoride

A₁

1042

1032

0.990

116

A₁

654

647

0.990

117

894

907

1.015

118

493

492

0.998

119

PF₃

Phosphorus trifluoride

A₁

872

892

1.023

120

A₁

469

487

1.039

121

838

860

1.026

122

334

344

1.029

123

ClNO₂

Nitryl chloride

A₁

1297

1267

0.977

124

A₁

788

793

1.006

125

A₁

361

364

1.007

126

B₁

661

652

0.986

127

B₂

1746

1684

0.965

128

B₂

406

408

1.004

129

ClF₃

Chlorine trifluoride

A₁

754

752

0.998

130

A₁

519

529

1.020

131

A₁

304

328

1.080

132

B₁

323

328

1.015

133

B₂

694

702

1.012

134

B₂

412

442

1.073

135

CCl₂O

Phosgene

A₁

1837

1827

0.995

136

A₁

565

567

1.003

137

A₁

301

285

0.947

138

B₁

587

580

0.988

139

B₂

828

849

1.025

140

B₂

439

440

1.003

141

PCl₃

Phosphorus trichloride

A₁

506

504

0.995

142

A₁

253

252

0.998

143

490

482

0.985

144

182

198

1.087

145

CH₂NH

Methanimine

3459

3263

0.943

146

3154

3024

0.959

147

3054

2914

0.954

148

1689

1638

0.970

149

1492

1452

0.973

150

1374

1344

0.978

151

1075

1058

0.984

152

1165

1127

0.968

153

1099

1061

0.965

154

NH₂OH

hydroxylamine

3828

3650

0.954

155

3468

3294

0.950

156

1670

1605

0.961

157

1397

1353

0.969

158

1150

1115

0.970

159

924

895

0.969

160

3552

3359

0.946

161

1332

1295

0.972

162

412

386

0.936

163

CH₂CO

Ketene

A₁

3204

3070

0.958

164

A₁

2194

2152

0.981

165

A₁

1416

1388

0.980

166

A₁

1162

1118

0.962

167

B₁

590

588

0.996

168

B₁

536

528

0.985

169

B₂

3303

3166

0.958

170

B₂

993

977

0.984

171

B₂

441

433

0.981

172

HCOOH

Formic acid

3732

3570

0.957

173

3092

2943

0.952

174

1794

1770

0.987

175

1407

1387

0.986

176

1303

1229

0.943

177

1124

1105

0.983

178

627

625

0.996

179

1055

1033

0.979

180

677

638

0.943

181

HNO₃

Nitric acid

3717

3550

0.955

182

1737

1708

0.983

183

1332

1331

0.999

184

1303

1325

1.017

185

884

879

0.995

186

645

647

1.003

187

583

579

0.994

188

774

762

0.985

189

486

456

0.939

190

CH₃F

Methyl fluoride

A₁

3061

2930

0.957

191

A₁

1496

1464

0.979

192

A₁

1052

1049

0.997

193

3149

3006

0.955

194

1513

1467

0.969

195

1203

1182

0.983

196

CH₂F₂

Methane, difluoro-

A₁

3089

2948

0.954

197

A₁

1549

1508

0.974

198

A₁

1114

1111

0.998

199

A₁

526

529

1.005

200

A₂

1279

1262

0.987

201

B₁

3165

3014

0.952

202

B₁

1191

1178

0.990

203

B₂

1464

1435

0.980

204

B₂

1081

1090

1.008

205

CHF₃

Methane, trifluoro-

A₁

3166

3036

0.959

206

A₁

1141

1117

0.979

207

A₁

697

700

1.005

208

1399

1372

0.981

209

1150

1152

1.002

210

504

507

1.005

211

SiH₃F

monofluorosilane

A₁

2283

2206

0.966

212

A₁

999

990

0.991

213

A₁

859

872

1.016

214

2290

2196

0.959

215

977

956

0.978

216

731

728

0.996

217

CH₃Cl

Methyl chloride

A₁

3095

2966

0.958

218

A₁

1391

1355

0.974

219

A₁

728

732

1.006

220

3196

3042

0.952

221

1500

1455

0.970

222

1038

1015

0.977

223

SiH₃Cl

chlorosilane

A₁

2279

2201

0.966

224

A₁

959

949

0.990

225

A₁

540

551

1.020

226

2292

2195

0.958

227

967

954

0.986

228

664

1.000

229

CH₂Cl₂

Methylene chloride

A₁

3143

2999

0.954

230

A₁

1479

1467

0.992

231

A₁

714

717

1.004

232

A₁

282

0.999

233

A₂

1185

1153

0.973

234

B₁

3221

3040

0.944

235

B₁

912

898

0.984

236

B₂

1299

1268

0.976

237

B₂

746

758

1.016

238

SiH₂Cl₂

dichlorosilane

A₁

2303

2224

0.966

239

A₁

964

954

0.990

240

A₁

521

527

1.012

241

A₁

184

188

1.020

242

A₂

713

710

0.996

243

B₁

2320

2237

0.964

244

B₁

599

602

1.005

245

B₂

880

876

0.996

246

B₂

579

590

1.019

247

CHCl₃

Chloroform

A₁

3195

3034

0.950

248

A₁

674

680

1.009

249

A₁

367

366

0.998

250

1247

1220

0.978

251

758

774

1.021

252

260

1.001

253

CF₂Cl₂

difluorodichloromethane

A₁

1096

1101

1.004

254

A₁

665

667

1.002

255

A₁

452

458

1.012

256

A₁

260

262

1.008

257

A₂

320

322

1.007

258

B₁

890

902

1.013

259

B₁

433

437

1.009

260

B₂

1155

1159

1.004

261

B₂

435

446

1.026

262

SiHCl₃

Trichlorosilane

A₁

2336

2261

0.968

263

A₁

489

499

1.021

264

A₁

248

254

1.024

265

808

811

1.004

266

593

600

1.013

267

171

176

1.029

268

N₂H₄

Hydrazine

3588

3398

0.947

269

3490

3329

0.954

270

1693

1642

0.970

271

1334

1275

0.956

272

1116

1076

0.965

273

818

780

0.954

274

431

377

0.874

275

3592

3350

0.933

276

3483

3314

0.951

277

1680

1628

0.969

278

1304

1275

0.978

279

992

966

0.974

280

CH₃CN

Acetonitrile

A₁

3075

2954

0.961

281

A₁

2298

2267

0.986

282

A₁

1423

1385

0.973

283

A₁

929

920

0.990

284

3152

3009

0.955

285

1491

1448

0.971

286

1070

1041

0.973

287

373

362

0.971

288

CH₃OH

Methyl alcohol

3848

3681

0.957

289

3144

3000

0.954

290

3026

2844

0.940

291

1525

1477

0.968

292

1489

1455

0.977

293

1374

1345

0.979

294

1083

1060

0.979

295

1048

1033

0.986

296

3080

2960

0.961

297

1515

1477

0.975

298

1180

1165

0.987

299

290

200

0.689

300

CHONH₂

formamide

3741

3564

0.953

301

3598

3439

0.956

302

2986

2854

0.956

303

1775

1754

0.988

304

1625

1577

0.971

305

1421

1390

0.978

306

1272

1258

0.989

307

1055

1046

0.991

308

567

581

1.026

309

1047

1021

0.975

310

640

603

0.942

311

206

289

1.403

312

CH₃SH

Methanethiol

3163

3000

0.948

313

3076

2931

0.953

314

2715

2597

0.957

315

1504

1475

0.981

316

1369

1335

0.975

317

1104

1074

0.973

318

803

0.999

319

712

708

0.995

320

3165

3000

0.948

321

1491

1430

0.959

322

983

976

0.993

323

CH₂CHF

Ethene, fluoro-

3289

3115

0.947

324

3231

3080

0.953

325

3190

3052

0.957

326

1705

1654

0.970

327

1422

1380

0.971

328

1339

1306

0.975

329

1170

1156

0.988

330

940

929

0.988

331

486

483

0.994

332

969

940

0.970

333

895

863

0.964

334

732

711

0.971

335

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3217

3070

0.954

336

A₁

1772

1728

0.975

337

A₁

1422

1360

0.956

338

A₁

939

926

0.987

339

A₁

551

550

0.998

340

A₂

726

714

0.983

341

B₁

830

803

0.967

342

B₁

632

611

0.967

343

B₂

3321

3154

0.950

344

B₂

1310

1302

0.994

345

B₂

969

955

0.985

346

B₂

441

438

0.993

347

C₂H₃Cl

Ethene, chloro-

3271

3121

0.954

348

3231

3086

0.955

349

3175

3030

0.954

350

1659

1608

0.969

351

1414

1368

0.967

352

1310

1279

0.977

353

1046

1030

0.984

354

716

720

1.005

355

398

395

0.993

356

980

941

0.960

357

930

896

0.964

358

637

620

0.973

359

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3188

3035

0.952

360

A₁

1657

1627

0.982

361

A₁

1411

1400

0.992

362

A₁

603

0.999

363

A₁

298

299

1.003

364

A₂

702

686

0.977

365

B₁

898

875

0.975

366

B₁

472

460

0.976

367

B₂

3288

3130

0.952

368

B₂

1105

1095

0.991

369

B₂

785

800

1.019

370

B₂

376

372

0.990

371

CHClCHCl

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

A₁

3246

3077

0.948

372

A₁

1642

1587

0.967

373

A₁

1214

1179

0.972

374

A₁

719

711

0.989

375

A₁

167

173

1.039

376

A₂

904

876

0.969

377

A₂

420

406

0.966

378

B₁

713

697

0.978

379

B₂

3224

3072

0.953

380

B₂

1323

1303

0.985

381

B₂

858

857

0.999

382

B₂

575

571

0.993

383

CH₃CCH

propyne

A₁

3486

3334

0.957

384

A₁

3057

2918

0.955

385

A₁

2189

2124

0.970

386

A₁

1425

1382

0.970

387

A₁

943

931

0.987

388

3123

3008

0.963

389

1495

1452

0.971

390

1066

1053

0.988

391

662

633

0.956

392

338

328

0.971

393

CH₃NH₂

methyl amine

3521

3361

0.955

394

3090

2961

0.958

395

3004

2820

0.939

396

1668

1623

0.973

397

1514

1473

0.973

398

1468

1430

0.974

399

1178

1130

0.960

400

1063

1044

0.983

401

833

780

0.937

402

3602

3427

0.951

403

3126

2985

0.955

404

1534

1485

0.968

405

1354

1335

0.986

406

977

407

294

268

0.912

408

C₃H₃N

acrylonitrile

3273

3125

0.955

409

3202

3078

0.961

410

3178

3042

0.957

411

2266

2239

0.988

412

1672

1615

0.966

413

1456

1416

0.972

414

1327

1282

0.966

415

1115

1096

0.983

416

883

869

0.984

417

574

570

0.993

418

235

242

1.031

419

1010

972

0.963

420

994

954

0.960

421

708

683

0.965

422

345

362

1.050

423

CH₂N₄

1H-Tetrazole

3660

3447

0.942

424

3302

3102

0.939

425

1493

1441

0.965

426

1453

1384

0.952

427

1260

1259

0.999

428

1248

1159

0.928

429

1145

1084

0.947

430

1059

1015

0.958

431

1036

1002

0.967

432

1007

969

0.962

433

956

925

0.967

434

869

906

1.042

435

739

663

0.897

436

693

658

0.949

437

593

578

0.974

438

CH₃PH₂

Methyl phosphine

3153

3000

0.952

439

3063

2938

0.959

440

2411

2297

0.953

441

1487

1450

0.975

442

1336

1238

0.927

443

1127

1086

0.964

444

1000

977

0.977

445

742

740

0.997

446

681

677

0.994

447

3139

2992

0.953

448

2417

2312

0.956

449

1493

1450

0.971

450

1043

1017

0.975

451

233

207

0.888

452

CH₃CHO

Acetaldehyde

3165

3014

0.952

453

3047

2923

0.959

454

2915

2716

0.932

455

1780

1743

0.979

456

1474

1433

0.972

457

1427

1395

0.977

458

1391

1352

0.972

459

1139

1114

0.978

460

896

867

0.968

461

509

0.999

462

3108

2964

0.954

463

1485

1431

0.963

464

1140

1102

0.967

465

780

764

0.980

466

159

150

0.945

467

C₂H₄O

Ethylene oxide

A₁

3125

3006

0.962

468

A₁

1548

1467

0.948

469

A₁

1303

1267

0.973

470

A₁

1153

1146

0.994

471

A₁

889

857

0.964

472

A₂

3204

3063

0.956

473

A₂

1183

1050

0.887

474

A₂

1053

1020

0.968

475

B₁

3219

3065

0.952

476

B₁

1172

1146

0.978

477

B₁

823

797

0.968

478

B₂

3118

3006

0.964

479

B₂

1516

1459

0.963

480

B₂

1172

1159

0.989

481

B₂

838

824

0.983

482

CH₃ONO

Methyl nitrite

3189

3037

0.952

483

3066

2950

0.962

484

1624

1613

0.993

485

1504

1454

0.967

486

1450

1408

0.971

487

1191

1239

1.040

488

1002

991

0.989

489

847

838

0.989

490

627

1.001

491

348

346

0.995

492

3142

2991

0.952

493

1493

1438

0.964

494

1163

1143

0.982

495

366

496

191

186

0.976

497

C₂H₄S

Thiirane

A₁

3149

3014

0.957

498

A₁

1507

1457

0.967

499

A₁

630

627

0.996

500

B₁

840

824

0.982

501

B₂

3147

3013

0.957

502

B₂

1081

1051

0.973

503

CH₃COF

Acetyl fluoride

3192

3043

0.953

504

3079

2955

0.960

505

1889

1870

0.990

506

1484

1440

0.970

507

1415

1378

0.974

508

1197

1188

0.993

509

1012

1000

0.988

510

829

826

0.996

511

597

598

1.001

512

415

420

1.012

513

3147

3004

0.955

514

1492

1437

0.963

515

1079

1054

0.976

516

572

567

0.991

517

129

123

0.956

518

CH₃COCl

Acetyl Chloride

3176

3027

0.953

519

3075

2948

0.959

520

1858

1818

0.979

521

1479

1415

0.957

522

1403

1368

0.975

523

1123

1108

0.986

524

965

956

0.991

525

598

604

1.010

526

432

445

1.030

527

343

348

1.014

528

3150

2990

0.949

529

1483

1431

0.965

530

1056

1032

0.978

531

519

518

0.998

532

138

166

1.201

533

CH₃OCHO

methyl formate

3191

3045

0.954

534

3080

2969

0.964

535

3077

2943

0.956

536

1771

1754

0.991

537

1512

1454

0.962

538

1477

1445

0.978

539

1400

1371

0.979

540

1236

1207

0.976

541

1186

1166

0.983

542

933

925

0.991

543

773

767

0.992

544

302

318

1.053

545

3158

3012

0.954

546

1503

1443

0.960

547

1183

1168

0.987

548

1044

1032

0.988

549

345

332

0.962

550

138

130

0.942

551

C₃H₃NO

Oxazole

3320

3170

0.955

552

3296

3144

0.954

553

3285

3141

0.956

554

1566

1537

0.981

555

1524

1504

0.987

556

1357

1324

0.975

557

1280

1252

0.978

558

1166

1139

0.977

559

1120

1086

0.969

560

1099

1078

0.981

561

1071

1046

0.977

562

922

899

0.975

563

913

854

0.936

564

885

907

1.025

565

847

830

0.980

566

769

750

0.976

567

665

647

0.974

568

627

607

0.969

569

CH₃CHF₂

Ethane, 1,1-difluoro-

3162

3015

0.954

570

3105

2975

0.958

571

3074

2964

0.964

572

1499

1457

0.972

573

1445

1413

0.978

574

1401

1357

0.968

575

1167

1171

1.003

576

1146

1140

0.995

577

877

868

0.990

578

567

569

1.003

579

465

468

1.006

580

3157

581

1500

582

1390

1362

0.980

583

1143

1135

0.993

584

948

942

0.994

585

383

586

232

587

CH₃CH₂Cl

Ethyl chloride

3127

2967

0.949

588

3105

2946

0.949

589

3054

2881

0.943

590

1516

1463

0.965

591

1507

1448

0.961

592

1425

1385

0.972

593

1325

1289

0.973

594

1097

1081

0.985

595

990

974

0.983

596

669

677

1.012

597

332

336

1.012

598

3169

3014

0.951

599

3138

2986

0.951

600

1499

1448

0.966

601

1286

1251

0.973

602

1086

974

0.897

603

796

786

0.988

604

261

251

0.963

605

CH₂CHCH₃

Propene

3240

3090

0.954

606

3157

3013

0.954

607

3149

2991

0.950

608

3121

2954

0.947

609

3040

2871

0.944

610

1705

1650

0.968

611

1508

1470

0.975

612

1461

1420

0.972

613

1419

1378

0.971

614

1333

1297

0.973

615

1199

1171

0.976

616

952

963

1.011

617

933

920

0.986

618

425

428

1.007

619

3092

2954

0.955

620

1494

1443

0.966

621

1080

1045

0.968

622

1031

991

0.961

623

947

912

0.963

624

593

578

0.974

625

207

174

0.839

626

CH₃CH₂OH

Ethanol

3841

3653

0.951

627

3130

2984

0.953

628

3058

2939

0.961

629

3013

2900

0.962

630

1541

1490

0.967

631

1515

1464

0.966

632

1457

1412

0.969

633

1413

1371

0.970

634

1272

1256

0.987

635

1105

1091

0.987

636

1042

1028

0.986

637

904

888

0.982

638

418

417

0.997

639

3136

2991

0.954

640

3043

2910

0.956

641

1498

1446

0.965

642

1309

1275

0.974

643

1187

1161

0.978

644

825

812

0.984

645

281

251

0.894

646

236

200

0.849

647

CH₃OCH₃

Dimethyl ether

A₁

3143

2996

0.953

100

648

A₁

3000

2817

0.939

100

649

A₁

1526

1464

0.959

100

650

A₁

1497

1452

0.970

100

651

A₁

1275

1244

0.975

100

652

A₁

944

928

0.983

100

653

A₁

413

418

1.012

100

654

A₂

3046

2952

0.969

100

655

A₂

1499

1464

0.976

100

656

A₂

1171

1150

0.982

100

657

A₂

210

203

0.968

100

658

B₁

3040

2925

0.962

100

659

B₁

1508

1464

0.971

100

660

B₁

1200

1179

0.983

100

661

B₁

248

242

0.977

100

662

B₂

3142

2996

0.954

100

663

B₂

2991

2817

0.942

100

664

B₂

1512

1464

0.968

100

665

B₂

1468

1452

0.989

100

666

B₂

1203

1227

1.020

100

667

B₂

1124

1102

0.980

100

668

CH₃CH₂SH

ethanethiol

3125

2966

0.949

101

669

3140

2980

0.949

101

670

3118

2967

0.951

101

671

3080

2872

0.932

101

672

3054

2872

0.941

101

673

3111

2930

0.942

101

674

3078

2902

0.943

101

675

2712

2580

0.951

101

676

1517

1453

0.958

101

677

3046

2875

0.944

101

678

2705

2591

0.958

101

679

1505

1453

0.965

101

680

1425

1385

0.972

101

681

1512

1462

0.967

101

682

1505

1452

0.965

101

683

1307

1309

1.001

101

684

1119

1097

0.980

101

685

1492

1437

0.963

101

686

1423

1377

0.968

101

687

1001

978

0.977

101

688

864

870

1.007

101

689

1316

1269

0.964

101

690

1292

1246

0.964

101

691

675

660

0.978

101

692

304

332

1.092

101

693

1129

1093

0.968

101

694

1075

1051

0.978

101

695

3141

2966

0.944

101

696

3117

2930

0.940

101

697

993

970

0.977

101

698

879

867

0.986

101

699

1508

1453

0.964

101

700

1279

1269

0.992

101

701

742

735

0.991

101

702

662

658

0.994

101

703

1053

1049

0.996

101

704

797

745

0.935

101

705

329

319

0.969

101

706

257

101

707

205

101

708

CH₃SCH₃

Dimethyl sulfide

A₁

3151

2997

0.951

102

709

A₁

3050

2925

0.959

102

710

A₁

1501

1447

0.964

102

711

A₁

1375

1337

0.972

102

712

A₁

1060

1030

0.972

102

713

A₁

698

695

0.996

102

714

A₁

263

280

1.066

102

715

A₂

3133

2970

0.948

102

716

A₂

1478

1427

0.965

102

717

A₂

963

946

0.982

102

718

A₂

185

175

0.948

102

719

B₁

3125

2970

0.950

102

720

B₁

1487

1439

0.967

102

721

B₁

998

973

0.975

102

722

B₁

185

183

0.988

102

723

B₂

3152

2999

0.951

102

724

B₂

3054

2919

0.956

102

725

B₂

1494

1442

0.965

102

726

B₂

1352

1315

0.973

102

727

B₂

922

903

0.979

102

728

B₂

751

742

0.988

102

729

CHCCH₂CH₃

1-Butyne

3483

3332

0.957

103

730

3132

2988

0.954

103

731

3059

103

732

3053

103

733

2180

2116

0.971

103

734

1519

1470

0.968

103

735

1492

1446

0.969

103

736

1423

1385

0.973

103

737

1359

1322

0.972

103

738

1099

1070

0.974

103

739

1030

1008

0.979

103

740

851

840

0.987

103

741

663

634

0.957

103

742

517

509

0.984

103

743

200

197

0.983

103

744

3139

2988

0.952

103

745

3084

2939

0.953

103

746

1511

1462

0.968

103

747

1301

1261

0.969

103

748

1119

1090

0.974

103

749

794

782

0.985

103

750

657

630

0.958

103

751

356

344

0.966

103

752

221

213

0.965

103

753

CH₂CCHCH₃

1,2-Butadiene

3151

3061

0.971

104

754

3142

3010

0.958

104

755

3135

2965

0.946

104

756

3045

2905

0.954

104

757

2040

1970

0.966

104

758

1516

1453

0.958

104

759

1482

1437

0.969

104

760

1418

1389

0.980

104

761

1368

1330

0.972

104

762

1151

1132

0.983

104

763

1098

1074

0.978

104

764

884

876

0.991

104

765

876

859

0.980

104

766

570

555

0.974

104

767

208

210

1.009

104

768

3218

3061

0.951

104

769

3099

2965

0.957

104

770

1498

1453

0.970

104

771

1070

1110

1.037

104

772

1027

1011

0.984

104

773

900

842

0.936

104

774

541

523

0.967

104

775

337

322

0.954

104

776

C₄H₆

Cyclobutene

A₁

3219

3060

0.950

105

777

A₁

3064

2935

0.958

105

778

A₁

1617

1570

0.971

105

779

A₁

1499

1450

0.967

105

780

A₁

1221

1276

1.045

105

781

A₁

1138

1186

1.042

105

782

A₁

1005

1113

1.108

105

783

A₁

894

886

0.991

105

784

A₂

3099

2955

0.953

105

785

A₂

1180

1276

1.082

105

786

A₂

1042

1081

1.037

105

787

A₂

942

850

0.902

105

788

A₂

317

325

1.025

105

789

B₁

3113

2955

0.949

105

790

B₁

1107

1074

0.970

105

791

B₁

872

846

0.971

105

792

B₁

650

635

0.977

105

793

B₂

3189

3047

0.955

105

794

B₂

3059

2916

0.953

105

795

B₂

1479

1427

0.965

105

796

B₂

1326

1294

0.976

105

797

B₂

1246

1214

0.974

105

798

B₂

904

888

0.983

105

799

B₂

864

740

0.856

105

800

C₄H₆

Methylenecyclopropane

A₁

3144

3010

0.957

106

801

A₁

3132

3002

0.958

106

802

A₁

1828

1743

0.953

106

803

A₁

1497

1437

0.960

106

804

A₁

1456

1410

0.968

106

805

A₁

1063

1036

0.974

106

806

A₁

1038

1002

0.965

106

807

A₁

742

723

0.975

106

808

A₂

3207

3051

0.951

106

809

A₂

1175

1144

0.974

106

810

A₂

964

937

0.972

106

811

A₂

624

616

0.987

106

812

B₁

3220

3071

0.954

106

813

B₁

1103

1072

0.972

106

814

B₁

930

889

0.956

106

815

B₁

757

748

0.989

106

816

B₁

291

360

1.236

106

817

B₂

3227

3086

0.956

106

818

B₂

3130

2999

0.958

106

819

B₂

1461

1353

0.926

106

820

B₂

1150

1174

1.021

106

821

B₂

1078

1125

1.044

106

822

B₂

909

792

0.872

106

823

B₂

358

290

0.811

106

824

C₄H₆

Bicyclo[1.1.0]butane

A₁

3271

3131

0.957

107

825

A₁

3188

3044

0.955

107

826

A₁

3079

2935

0.953

107

827

A₁

1538

1501

0.976

107

828

A₁

1297

1266

0.976

107

829

A₁

1113

1081

0.971

107

830

A₁

869

839

0.966

107

831

A₁

678

657

0.969

107

832

A₁

421

423

1.005

107

833

A₂

1188

1172

0.986

107

834

A₂

1089

1063

0.976

107

835

A₂

927

909

0.980

107

836

A₂

857

838

0.977

107

837

B₁

3258

3120

0.957

107

838

B₁

1173

1110

0.946

107

839

B₁

1143

1092

0.955

107

840

B₁

1011

980

0.970

107

841

B₁

748

737

0.985

107

842

B₂

3190

3044

0.954

107

843

B₂

3085

2969

0.962

107

844

B₂

1503

1485

0.988

107

845

B₂

1319

1261

0.956

107

846

B₂

1111

1081

0.973

107

847

B₂

955

935

0.979

107

848

CH₃CH₂NH₂

Ethylamine

3501

3345

0.955

108

849

3107

2985

0.961

108

850

3054

2840

0.930

108

851

3036

2860

0.942

108

852

1666

1622

0.974

108

853

1519

1487

0.979

108

854

1501

1465

0.976

108

855

1417

1378

0.973

108

856

1390

1397

1.005

108

857

1151

1016

0.883

108

858

1073

1086

1.012

108

859

898

892

0.993

108

860

845

773

0.915

108

861

402

403

1.002

108

862

3582

3412

0.952

108

863

3114

2924

0.939

108

864

3084

2906

0.942

108

865

1507

1455

0.965

108

866

1396

1238

0.887

108

867

1280

1293

1.010

108

868

1010

1117

1.106

108

869

783

816

1.042

108

870

277

259

0.934

108

871

249

218

0.876

108

872

C₃H₆O

2-Propen-1-ol

3835

3675

0.958

109

873

3244

3102

0.956

109

874

3173

3022

0.952

109

875

3154

2995

0.950

109

876

3048

2934

0.963

109

877

3006

2866

0.953

109

878

1708

1654

0.968

109

879

1523

1453

0.954

109

880

1478

1414

0.956

109

881

1426

1384

0.970

109

882

1322

1320

0.999

109

883

1282

1293

1.009

109

884

1237

1191

0.963

109

885

1167

1132

0.969

109

886

1051

1110

1.056

109

887

1033

1038

1.004

109

888

974

995

1.022

109

889

962

919

0.955

109

890

925

885

0.956

109

891

660

606

0.918

109

892

335

377

1.126

109

893

235

277

1.181

109

894

114

188

1.645

109

895

CH₃CH₂CHO

Propanal

3138

2981

0.950

110

896

3067

2904

0.947

110

897

3030

2895

0.955

110

898

2909

2809

0.965

110

899

1776

1743

0.981

110

900

1514

1460

0.964

110

901

1462

1416

0.969

110

902

1432

1390

0.971

110

903

1416

1376

0.972

110

904

1376

1335

0.970

110

905

1121

1093

0.975

110

906

1011

993

0.982

110

907

860

848

0.986

110

908

671

668

0.995

110

909

255

271

1.064

110

910

3141

2992

0.953

110

911

3055

2942

0.963

110

912

1508

1451

0.962

110

913

1292

1250

0.967

110

914

1154

1118

0.969

110

915

908

892

0.982

110

916

673

660

0.980

110

917

227

220

0.967

110

918

137

135

0.985

110

919

C₃H₆S

Thietane

3151

2994

0.950

111

920

3118

2972

0.953

111

921

3084

2946

0.955

111

922

3068

2903

0.946

111

923

1521

1470

0.967

111

924

1497

1452

0.970

111

925

1259

1224

0.972

111

926

1215

1183

0.974

111

927

993

975

0.982

111

928

950

933

0.982

111

929

863

845

0.979

111

930

704

700

0.994

111

931

532

529

0.995

111

932

160

111

933

3146

2994

0.952

111

934

3084

2950

0.957

111

935

1496

1454

0.972

111

936

1319

1281

0.971

111

937

1265

1229

0.972

111

938

1196

1165

0.974

111

939

1039

1011

0.973

111

940

992

986

0.994

111

941

829

823

0.992

111

942

678

677

0.998

111

943

C₃H₈

Propane

A₁

3115

2977

0.956

112

944

A₁

3043

2962

0.973

112

945

A₁

3041

2887

0.949

112

946

A₁

1526

1476

0.967

112

947

A₁

1505

1462

0.972

112

948

A₁

1431

1392

0.973

112

949

A₁

1188

1158

0.975

112

950

A₁

882

869

0.985

112

951

A₁

368

369

1.002

112

952

A₂

3102

2967

0.957

112

953

A₂

1504

1451

0.965

112

954

A₂

1328

1278

0.962

112

955

A₂

917

940

1.026

112

956

A₂

222

216

0.974

112

957

B₁

3112

2973

0.955

112

958

B₁

3066

2968

0.968

112

959

B₁

1522

1472

0.967

112

960

B₁

1225

1192

0.973

112

961

B₁

755

748

0.990

112

962

B₁

273

268

0.980

112

963

B₂

3112

2968

0.954

112

964

B₂

3040

2887

0.950

112

965

B₂

1510

1464

0.969

112

966

B₂

1414

1378

0.975

112

967

B₂

1378

1338

0.971

112

968

B₂

1069

1054

0.986

112

969

B₂

938

922

0.983

112

970

C₃H₇N

Cyclopropylamine

3510

3348

0.954

113

971

3254

3100

0.953

113

972

3161

3032

0.959

113

973

3104

2975

0.959

113

974

1664

1617

0.972

113

975

1512

1456

0.963

113

976

1416

1374

0.971

113

977

1248

1214

0.973

113

978

1181

1168

0.989

113

979

1049

1150

1.096

113

980

1014

1020

1.006

113

981

840

989

1.177

113

982

805

1.000

113

983

771

762

0.988

113

984

410

408

0.994

113

985

3591

3412

0.950

113

986

3241

3100

0.956

113

987

3155

3023

0.958

113

988

1469

1424

0.969

113

989

1269

1104

0.870

113

990

1204

1045

0.868

113

991

1139

1026

0.901

113

992

1076

940

0.874

113

993

902

884

0.980

113

994

846

830

0.981

113

995

402

396

0.986

113

996

266

254

0.956

113

997

CH₃CHClCH₃

Propane, 2-chloro-

3147

3005

0.955

114

998

3126

2955

0.945

114

999

3102

2927

0.944

114

1000

3052

2878

0.943

114

1001

1520

1472

0.968

114

1002

1506

1454

0.966

114

1003

1431

1390

0.971

114

1004

1294

1270

0.981

114

1005

1196

1163

0.972

114

1006

1089

1065

0.978

114

1007

900

888

0.986

114

1008

623

633

1.016

114

1009

422

418

0.990

114

1010

337

336

0.998

114

1011

270

253

0.937

114

1012

3142

2997

0.954

114

1013

3118

2985

0.957

114

1014

3048

2947

0.967

114

1015

1500

1472

0.981

114

1016

1494

1454

0.974

114

1017

1416

1377

0.973

114

1018

1372

1334

0.972

114

1019

1157

1123

0.971

114

1020

961

972

1.011

114

1021

949

936

0.986

114

1022

322

317

0.983

114

1023

241

276

1.144

114

1024

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3152

2989

0.948

115

1025

A₁

3130

2941

0.940

115

1026

A₁

3037

2911

0.959

115

1027

A₁

1714

1661

0.969

115

1028

A₁

1514

1470

0.971

115

1029

A₁

1454

1416

0.974

115

1030

A₁

1422

1366

0.961

115

1031

A₁

1091

1064

0.976

115

1032

A₁

821

801

0.975

115

1033

A₁

378

383

1.014

115

1034

A₂

3082

2970

0.964

115

1035

A₂

1485

1459

0.983

115

1036

A₂

1029

1076

1.046

115

1037

A₂

709

115

1038

A₂

171

193

1.128

115

1039

B₁

3085

2945

0.955

115

1040

B₁

1503

1444

0.961

115

1041

B₁

1113

1079

0.969

115

1042

B₁

923

890

0.964

115

1043

B₁

438

429

0.979

115

1044

B₁

214

196

0.917

115

1045

B₂

3235

3086

0.954

115

1046

B₂

3129

2980

0.952

115

1047

B₂

3032

2893

0.954

115

1048

B₂

1497

1458

0.974

115

1049

B₂

1419

1381

0.973

115

1050

B₂

1307

1282

0.981

115

1051

B₂

993

1043

1.051

115

1052

B₂

969

974

1.005

115

1053

B₂

436

430

0.986

115

1054

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3168

3033

0.957

116

1055

A₁

3142

2965

0.944

116

1056

A₁

3043

2878

0.946

116

1057

A₁

1725

1669

0.968

116

1058

A₁

1509

1448

0.959

116

1059

A₁

1429

1397

0.977

116

1060

A₁

1297

1261

0.973

116

1061

A₁

1031

986

0.956

116

1062

A₁

875

880

1.006

116

1063

A₁

291

290

0.996

116

1064

A₂

3087

2988

0.968

116

1065

A₂

1496

1464

0.979

116

1066

A₂

1069

1037

0.970

116

1067

A₂

1011

880

0.871

116

1068

A₂

397

396

0.996

116

1069

B₁

3087

2965

0.960

116

1070

B₁

1500

1448

0.965

116

1071

B₁

1074

986

0.918

116

1072

B₁

699

673

0.962

116

1073

B₂

3146

3033

0.964

116

1074

B₂

3127

2965

0.948

116

1075

B₂

3041

2900

0.954

116

1076

B₂

1503

1448

0.964

116

1077

B₂

1448

1420

0.981

116

1078

B₂

1401

1397

0.997

116

1079

B₂

1165

1135

0.974

116

1080

B₂

987

986

0.999

116

1081

B₂

569

583

1.024

116

1082

N(CH₃)₃

Trimethylamine

A₁

3082

2953

0.958

117

1083

A₁

2938

2775

0.944

117

1084

A₁

1514

1459

0.963

117

1085

A₁

1488

1444

0.971

117

1086

A₁

1216

1186

0.976

117

1087

A₁

839

828

0.987

117

1088

A₁

366

367

1.003

117

1089

A₂

3123

2977

0.953

117

1090

A₂

1501

1453

0.968

117

1091

A₂

1073

1046

0.976

117

1092

A₂

251

255

1.017

117

1093

3126

2981

0.953

117

1094

3078

2953

0.959

117

1095

2927

2776

0.948

117

1096

1523

1471

0.966

117

1097

1496

1444

0.965

117

1098

1448

1409

0.973

117

1099

1312

1275

0.972

117

1100

1126

1103

0.979

117

1101

1064

1043

0.980

117

1102

420

424

1.007

117

1103

273

281

1.028

117

1104

CH₃CH(CH₃)CH₃

Isobutane

A₁

3107

2965

0.954

118

1105

A₁

3039

2904

0.956

118

1106

A₁

3020

2880

0.954

118

1107

A₁

1526

1477

0.968

118

1108

A₁

1436

1394

0.971

118

1109

A₁

1220

1177

0.964

118

1110

A₁

806

797

0.989

118

1111

A₁

434

426

0.981

118

1112

A₂

3107

118

1113

A₂

1494

118

1114

A₂

962

118

1115

A₂

209

198

0.946

118

1116

3111

2962

0.952

118

1117

3098

2951

0.953

118

1118

3033

2887

0.952

118

1119

1519

1468

0.966

118

1120

1501

1459

0.972

118

1121

1409

1371

0.973

118

1122

1369

1330

0.971

118

1123

1203

1166

0.970

118

1124

982

961

0.979

118

1125

930

918

0.987

118

1126

362

367

1.013

118

1127

258

280

1.085

118

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.

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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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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