CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

M06-2X/cc-pVTZ

Scale factor	How many	Source
Molecules	Vibrations
0.955 ± 0.019	140	1222	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.955 ± 0.019

140

1222

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4466	4161	0.932	1	1
LiH	Lithium Hydride	1	Σ	1428	1360	0.952	2	2
Li₂	Lithium diatomic	1	Σ_g	345	346	1.005	3	3
NaH	sodium hydride	1	Σ	1202	1133	0.943	4	4
Na₂	Sodium diatomic	1	Σ_g	173	158	0.911	5	5
BeH	beryllium monohydride	1	Σ	2072	1987	0.959	6	6
BH	Boron monohydride	1	Σ	2465	2269	0.921	7	7
C₂	Carbon diatomic	1	Σ_g	1907	1827	0.958	8	8
CN	Cyano radical	1	Σ	2242	2042	0.911	9	9
N₂	Nitrogen diatomic	1	Σ_g	2525	2330	0.923	10	10
		1	Σ_g	1863	1733	0.931	10	11
PN	Phosphorus mononitride	1	Σ	1469	1323	0.900	11	12
P₂	Phosphorus diatomic	1	Σ_g	867	775	0.894	12	13
OH	Hydroxyl radical	1	Σ	3751	3570	0.952	13	14
BeO	beryllium oxide	1	Σ	1607	1435	0.893	14	15
CO	Carbon monoxide	1	Σ	2263	2143	0.947	15	16
		1	Σ	1889			15	17
SiO	Silicon monoxide	1	Σ	1303	1230	0.943	16	18
HS	Mercapto radical	1	Σ	2772	2599	0.938	17	19
CS	carbon monosulfide	1	Σ	1333	1272	0.955	18	20
SO	Sulfur monoxide	1	Σ	1220	1138	0.933	19	21
		1	Σ	1226	1054	0.860	19	22
SiS	silicon monosulfide	1	Σ	776	744	0.960	20	23
HF	Hydrogen fluoride	1	Σ	4195	3961	0.944	21	24
CF	Fluoromethylidyne	1	Σ	1358	1286	0.947	22	25
F₂	Fluorine diatomic	1	Σ_g	1163	894	0.769	23	26
AlF	Aluminum monofluoride	1	Σ	800	793	0.990	24	27
SF	Monosulfur monofluoride	1	Σ	873	829	0.949	25	28
HCl	Hydrogen chloride	1	Σ	2987	2886	0.966	26	29
ClO	Monochlorine monoxide	1	Σ	897	843	0.939	27	30
ClF	Chlorine monofluoride	1	Σ	860	773	0.899	28	31
NaCl	Sodium Chloride	1	Σ	349	361	1.036	29	32
AlCl	Aluminum monochloride	1	Σ	467	478	1.022	30	33
SCl	sulfur monochloride	1	Σ	591	577	0.977	31	34
Cl₂	Chlorine diatomic	1	Σ_g	575	554	0.964	32	35
BeH₂	beryllium dihydride	2	Σ_u	2279	2159	0.947	33	36
		3	Π_u	733	698	0.953	33	37
SiH₂	silicon dihydride	1	A₁	2107	1996	0.947	34	38
		2	A₁	1025	999	0.974	34	39
		3	B₂	2105	1993	0.947	34	40
HCN	Hydrogen cyanide	1	Σ	3476	3312	0.953	35	41
		2	Σ	2255	2089	0.926	35	42
		3	Π	782	712	0.910	35	43
HNC	hydrogen isocyanide	1	Σ	3833	3653	0.953	36	44
		2	Σ	2139	2029	0.949	36	45
		3	Π	529	477	0.901	36	46
HCP	Phosphaethyne	1	Σ	3349	3217	0.961	37	47
		2	Σ	1383	1278	0.924	37	48
		3	Π	741	674	0.910	37	49
H₂O	Water	1	A₁	3874	3657	0.944	38	50
		2	A₁	1628	1595	0.980	38	51
		3	B₂	3976	3756	0.945	38	52
HNO	Nitrosyl hydride	1	A'	2977	2684	0.902	39	53
		2	A'	1762	1565	0.888	39	54
		3	A'	1594	1501	0.941	39	55
CO₂	Carbon dioxide	1	Σ_g	1412	1333	0.944	40	56
		2	Σ_u	2457	2349	0.956	40	57
		3	Π_u	691	667	0.965	40	58
N₂O	Nitrous oxide	1	Σ	2430	2224	0.915	41	59
		2	Σ	1365	1285	0.942	41	60
		3	Π	653	589	0.902	41	61
H₂S	Hydrogen sulfide	1	A₁	2738	2615	0.955	42	62
		2	A₁	1211	1183	0.977	42	63
		3	B₂	2750	2626	0.955	42	64
HBS	hydrogen boron sulfide	1	Σ	2866	2736	0.955	43	65
		2	Σ	1215	1172	0.965	43	66
OCS	Carbonyl sulfide	1	Σ	2164	2062	0.953	44	67
		2	Σ	887	859	0.969	44	68
		3	Π	538	520	0.966	44	69
SO₂	Sulfur dioxide	1	A₁	1242	1151	0.927	45	70
		2	A₁	538	518	0.962	45	71
		3	B₂	1431	1362	0.952	45	72
SSO	Disulfur monoxide	1	A'	1257	1166	0.928	46	73
		2	A'	737	679	0.921	46	74
		3	A'	394	380	0.965	46	75
HOF	Hypofluorous acid	1	A'	3813	3578	0.938	47	76
		2	A'	1451	1362	0.939	47	77
		3	A'	1089	893	0.820	47	78
CF₂	Difluoromethylene	1	A₁	1288	1225	0.951	48	79
		2	A₁	692	667	0.964	48	80
		3	B₂	1185	1114	0.941	48	81
FNO	Nitrosyl fluoride	1	A'	1977	1844	0.933	49	82
		2	A'	848	766	0.904	49	83
		3	A'	598	520	0.869	49	84
F₂O	Difluorine monoxide	1	A₁	1107	928	0.838	50	85
		2	A₁	527	461	0.874	50	86
		3	B₂	1032	831	0.805	50	87
HOCl	hypochlorous acid	1	A'	3851	3609	0.937	51	88
		2	A'	1282	1239	0.966	51	89
		3	A'	807	724	0.898	51	90
ClCN	chlorocyanogen	1	Σ	2378	2216	0.932	52	91
		2	Σ	764	744	0.973	52	92
		3	Π	412	378	0.918	52	93
ClNO	Nitrosyl chloride	1	A'	1964	1800	0.916	53	94
		2	A'	634	596	0.940	53	95
		3	A'	347	332	0.957	53	96
OClO	Chlorine dioxide	1	A₁	1026	946	0.921	54	97
		2	A₁	472	448	0.948	54	98
		3	B₂	1180	1110	0.941	54	99
BH₃	boron trihydride	2	A₂"	1179	1148	0.973	55	100
		3	E'	2761	2602	0.942	55	101
		4	E'	1223	1197	0.979	55	102
C₂H₂	Acetylene	1	Σ_g	3541	3374	0.953	56	103
		2	Σ_g	2105	1974	0.938	56	104
		3	Σ_u	3429	3289	0.959	56	105
		4	Π_g	705	612	0.868	56	106
		5	Π_u	790	730	0.925	56	107
NH₃	Ammonia	1	A₁	3504	3337	0.952	57	108
		2	A₁	1066	950	0.891	57	109
		3	E	3628	3444	0.949	57	110
		4	E	1670	1627	0.974	57	111
PH₃	Phosphine	1	A₁	2454	2323	0.947	58	112
		2	A₁	1032	992	0.961	58	113
		3	E	2458	2328	0.947	58	114
		4	E	1154	1118	0.969	58	115
H₂CO	Formaldehyde	1	A₁	2942	2782	0.946	59	116
		2	A₁	1877	1746	0.930	59	117
		3	A₁	1546	1500	0.970	59	118
		4	B₁	1217	1167	0.959	59	119
		5	B₂	3012	2843	0.944	59	120
		6	B₂	1279	1249	0.977	59	121
H₂O₂	Hydrogen peroxide	1	A	3849	3599	0.935	60	122
		2	A	1466	1402	0.956	60	123
		3	A	1047	877	0.838	60	124
		4	A	368	371	1.008	60	125
		5	B	3847	3608	0.938	60	126
		6	B	1355	1266	0.934	60	127
H₂CS	Thioformaldehyde	1	A₁	3095	2971	0.960	61	128
		2	A₁	1504	1456	0.968	61	129
		3	A₁	1138	1059	0.931	61	130
		4	B₁	1053	990	0.941	61	131
		5	B₂	3181	3025	0.951	61	132
		6	B₂	1006	991	0.985	61	133
CF₂O	Carbonic difluoride	1	A₁	2031	1928	0.949	62	134
		2	A₁	1015	965	0.951	62	135
		3	A₁	592	584	0.986	62	136
		4	B₁	801	774	0.966	62	137
		5	B₂	1314	1249	0.951	62	138
		6	B₂	634	626	0.988	62	139
BF₃	Borane, trifluoro-	1	A₁'	914	888	0.972	63	140
		2	A₂"	695	691	0.995	63	141
		3	E'	1501	1449	0.966	63	142
		4	E'	482	480	0.995	63	143
NF₃	Nitrogen trifluoride	1	A₁	1123	1032	0.919	64	144
		2	A₁	698	647	0.927	64	145
		3	E	1028	907	0.882	64	146
		4	E	529	492	0.929	64	147
AlF₃	Aluminum trifluoride	1	A₁'	718	690	0.961	65	148
		2	A₂"	298	297	0.996	65	149
		3	E'	996	935	0.938	65	150
		4	E'	246	263	1.068	65	151
PF₃	Phosphorus trifluoride	1	A₁	917	892	0.973	66	152
		2	A₁	481	487	1.013	66	153
		3	E	878	860	0.979	66	154
		4	E	345	344	0.998	66	155
ClNO₂	Nitryl chloride	1	A₁	1399	1267	0.906	67	156
		2	A₁	851	793	0.932	67	157
		3	A₁	442	364	0.822	67	158
		4	B₁	708	652	0.920	67	159
		5	B₂	1811	1684	0.930	67	160
		6	B₂	438	408	0.931	67	161
ClF₃	Chlorine trifluoride	1	A₁	844	752	0.891	68	162
		2	A₁	582	529	0.909	68	163
		3	A₁	365	328	0.899	68	164
		4	B₁	357	328	0.919	68	165
		5	B₂	744	702	0.944	68	166
		6	B₂	468	442	0.945	68	167
CCl₂O	Phosgene	1	A₁	1933	1827	0.945	69	168
		2	A₁	584	567	0.971	69	169
		3	A₁	300	285	0.952	69	170
		4	B₁	594	580	0.977	69	171
		5	B₂	850	849	0.998	69	172
		6	B₂	453	440	0.972	69	173
PCl₃	Phosphorus trichloride	1	A₁	526	504	0.959	70	174
		2	A₁	255	252	0.986	70	175
		3	E	512	482	0.941	70	176
		4	E	185	198	1.073	70	177
CH₄	Methane	1	A₁	3062	2917	0.953	71	178
		2	E	1566	1534	0.980	71	179
		3	T₂	3176	3019	0.951	71	180
		4	T₂	1342	1306	0.973	71	181
CH₂NH	Methanimine	1	A'	3474	3263	0.939	72	182
		2	A'	3151	3024	0.960	72	183
		3	A'	3059	2914	0.953	72	184
		4	A'	1753	1638	0.935	72	185
		5	A'	1501	1452	0.967	72	186
		6	A'	1376	1344	0.977	72	187
		7	A'	1078	1058	0.982	72	188
		8	A"	1177	1127	0.958	72	189
		9	A"	1119	1061	0.948	72	190
NH₂OH	hydroxylamine	1	A'	3891	3650	0.938	73	191
		2	A'	3482	3294	0.946	73	192
		3	A'	1677	1605	0.957	73	193
		4	A'	1411	1353	0.959	73	194
		5	A'	1160	1115	0.962	73	195
		6	A'	1007	895	0.889	73	196
		7	A"	3563	3359	0.943	73	197
		8	A"	1350	1295	0.959	73	198
		9	A"	413	386	0.935	73	199
CH₂CO	Ketene	1	A₁	3219	3070	0.954	74	200
		2	A₁	2265	2152	0.950	74	201
		3	A₁	1417	1388	0.980	74	202
		4	A₁	1185	1118	0.943	74	203
		5	B₁	607	588	0.969	74	204
		6	B₁	579	528	0.912	74	205
		7	B₂	3321	3166	0.953	74	206
		8	B₂	990	977	0.986	74	207
		9	B₂	442	433	0.979	74	208
HCOOH	Formic acid	1	A'	3799	3570	0.940	75	209
		2	A'	3103	2943	0.948	75	210
		3	A'	1880	1770	0.942	75	211
		4	A'	1417	1387	0.979	75	212
		5	A'	1324	1229	0.928	75	213
		6	A'	1164	1105	0.950	75	214
		7	A'	645	625	0.969	75	215
		8	A"	1077	1033	0.959	75	216
		9	A"	682	638	0.936	75	217
HNO₃	Nitric acid	1	A'	3793	3550	0.936	76	218
		2	A'	1829	1708	0.934	76	219
		3	A'	1426	1331	0.934	76	220
		4	A'	1363	1325	0.972	76	221
		5	A'	989	879	0.889	76	222
		6	A'	707	647	0.914	76	223
		7	A'	623	579	0.930	76	224
		8	A"	827	762	0.922	76	225
		9	A"	505	456	0.903	76	226
CH₃F	Methyl fluoride	1	A₁	3067	2930	0.955	77	227
		2	A₁	1500	1464	0.976	77	228
		3	A₁	1116	1049	0.940	77	229
		4	E	3150	3006	0.954	77	230
		5	E	1509	1467	0.972	77	231
		6	E	1209	1182	0.978	77	232
CH₂F₂	Methane, difluoro-	1	A₁	3090	2948	0.954	78	233
		2	A₁	1553	1508	0.971	78	234
		3	A₁	1161	1111	0.957	78	235
		4	A₁	541	529	0.977	78	236
		5	A₂	1296	1262	0.974	78	237
		6	B₁	3163	3014	0.953	78	238
		7	B₁	1200	1178	0.982	78	239
		8	B₂	1485	1435	0.966	78	240
		9	B₂	1154	1090	0.944	78	241
CHF₃	Methane, trifluoro-	1	A₁	3178	3036	0.955	79	242
		2	A₁	1177	1117	0.949	79	243
		3	A₁	715	700	0.979	79	244
		4	E	1425	1372	0.963	79	245
		5	E	1212	1152	0.950	79	246
		6	E	517	507	0.981	79	247
SiH₃F	monofluorosilane	1	A₁	2309	2206	0.955	80	248
		2	A₁	1003	990	0.987	80	249
		3	A₁	890	872	0.980	80	250
		4	E	2314	2196	0.949	80	251
		5	E	975	956	0.980	80	252
		6	E	735	728	0.991	80	253
CH₃Cl	Methyl chloride	1	A₁	3105	2966	0.955	81	254
		2	A₁	1386	1355	0.978	81	255
		3	A₁	757	732	0.968	81	256
		4	E	3203	3042	0.950	81	257
		5	E	1493	1455	0.975	81	258
		6	E	1035	1015	0.981	81	259
SiH₃Cl	chlorosilane	1	A₁	2304	2201	0.955	82	260
		2	A₁	958	949	0.991	82	261
		3	A₁	549	551	1.004	82	262
		4	E	2316	2195	0.948	82	263
		5	E	965	954	0.988	82	264
		6	E	664	664	1.000	82	265
CH₂Cl₂	Methylene chloride	1	A₁	3149	2999	0.952	83	266
		2	A₁	1475	1467	0.995	83	267
		3	A₁	734	717	0.977	83	268
		4	A₁	284	282	0.992	83	269
		5	A₂	1187	1153	0.971	83	270
		6	B₁	3226	3040	0.942	83	271
		7	B₁	908	898	0.989	83	272
		8	B₂	1298	1268	0.977	83	273
		9	B₂	777	758	0.976	83	274
SiH₂Cl₂	dichlorosilane	1	A₁	2258	2224	0.985	84	275
		2	A₁	961	954	0.993	84	276
		3	A₁	533	527	0.988	84	277
		4	A₁	180	188	1.045	84	278
		5	A₂	719	710	0.988	84	279
		6	B₁	2274	2237	0.984	84	280
		7	B₁	600	602	1.004	84	281
		8	B₂	885	876	0.989	84	282
		9	B₂	592	590	0.996	84	283
CHCl₃	Chloroform	1	A₁	3204	3034	0.947	85	284
		2	A₁	682	680	0.997	85	285
		3	A₁	371	366	0.986	85	286
		4	E	1253	1220	0.973	85	287
		5	E	791	774	0.978	85	288
		6	E	262	260	0.992	85	289
CF₂Cl₂	difluorodichloromethane	1	A₁	1155	1101	0.953	86	290
		2	A₁	684	667	0.976	86	291
		3	A₁	464	458	0.987	86	292
		4	A₁	261	262	1.003	86	293
		5	A₂	325	322	0.990	86	294
		6	B₁	912	902	0.989	86	295
		7	B₁	443	437	0.987	86	296
		8	B₂	1230	1159	0.942	86	297
		9	B₂	437	446	1.020	86	298
SiHCl₃	Trichlorosilane	1	A₁	2327	2261	0.972	87	299
		2	A₁	495	499	1.009	87	300
		3	A₁	245	254	1.036	87	301
		4	E	806	811	1.007	87	302
		5	E	598	600	1.004	87	303
		6	E	169	176	1.044	87	304
C₂H₄	Ethylene	1	A_g	3176	3026	0.953	88	305
		2	A_g	1718	1623	0.944	88	306
		3	A_g	1388	1342	0.967	88	307
		4	A_u	1071	1023	0.955	88	308
		5	B_1u	3160	2989	0.946	88	309
		6	B_1u	1474	1444	0.979	88	310
		7	B_2g	1003	940	0.937	88	311
		8	B_2u	3262	3105	0.952	88	312
		9	B_2u	829	826	0.996	88	313
		10	B_3g	3236	3086	0.954	88	314
		11	B_3g	1243	1217	0.979	88	315
		12	B_3u	990	949	0.959	88	316
N₂H₄	Hydrazine	1	A	3598	3398	0.944	89	317
		2	A	3497	3329	0.952	89	318
		3	A	1691	1642	0.971	89	319
		4	A	1342	1275	0.950	89	320
		5	A	1145	1076	0.940	89	321
		6	A	845	780	0.923	89	322
		7	A	454	377	0.831	89	323
		8	B	3604	3350	0.929	89	324
		9	B	3489	3314	0.950	89	325
		10	B	1677	1628	0.971	89	326
		11	B	1310	1275	0.973	89	327
		12	B	1000	966	0.966	89	328
CH₃CN	Acetonitrile	1	A₁	3089	2954	0.956	90	329
		2	A₁	2431	2267	0.933	90	330
		3	A₁	1408	1385	0.983	90	331
		4	A₁	942	920	0.976	90	332
		5	E	3168	3009	0.950	90	333
		6	E	1480	1448	0.978	90	334
		7	E	1061	1041	0.981	90	335
		8	E	386	362	0.937	90	336
CH₃OH	Methyl alcohol	1	A'	3908	3681	0.942	91	337
		2	A'	3144	3000	0.954	91	338
		3	A'	3024	2844	0.941	91	339
		4	A'	1520	1477	0.972	91	340
		5	A'	1489	1455	0.977	91	341
		6	A'	1375	1345	0.979	91	342
		7	A'	1120	1060	0.947	91	343
		8	A'	1072	1033	0.964	91	344
		9	A"	3077	2960	0.962	91	345
		10	A"	1509	1477	0.979	91	346
		11	A"	1183	1165	0.985	91	347
		12	A"	258	200	0.774	91	348
CHONH₂	formamide	1	A'	3763	3564	0.947	92	349
		2	A'	3616	3439	0.951	92	350
		3	A'	3036	2854	0.940	92	351
		4	A'	1853	1754	0.947	92	352
		5	A'	1614	1577	0.977	92	353
		6	A'	1437	1390	0.967	92	354
		7	A'	1279	1258	0.984	92	355
		8	A'	1062	1046	0.984	92	356
		9	A'	573	581	1.014	92	357
		10	A"	1061	1021	0.962	92	358
		11	A"	650	603	0.927	92	359
		12	A"	216	289	1.334	92	360
CH₃SH	Methanethiol	1	A'	3177	3000	0.944	93	361
		2	A'	3089	2931	0.949	93	362
		3	A'	2719	2597	0.955	93	363
		4	A'	1495	1475	0.987	93	364
		5	A'	1359	1335	0.983	93	365
		6	A'	1098	1074	0.979	93	366
		7	A'	801	803	1.002	93	367
		8	A'	731	708	0.969	93	368
		9	A"	3179	3000	0.944	93	369
		10	A"	1482	1430	0.965	93	370
		11	A"	975	976	1.001	93	371
CH₂CHF	Ethene, fluoro-	1	A'	3298	3115	0.945	94	372
		2	A'	3228	3080	0.954	94	373
		3	A'	3197	3052	0.955	94	374
		4	A'	1752	1654	0.944	94	375
		5	A'	1419	1380	0.972	94	376
		6	A'	1341	1306	0.974	94	377
		7	A'	1201	1156	0.962	94	378
		8	A'	956	929	0.972	94	379
		9	A'	489	483	0.987	94	380
		10	A"	990	940	0.950	94	381
		11	A"	918	863	0.940	94	382
		12	A"	745	711	0.954	94	383
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3210	3070	0.956	95	384
		2	A₁	1816	1728	0.952	95	385
		3	A₁	1414	1360	0.962	95	386
		4	A₁	970	926	0.955	95	387
		5	A₁	561	550	0.980	95	388
		6	A₂	734	714	0.973	95	389
		7	B₁	857	803	0.937	95	390
		8	B₁	653	611	0.935	95	391
		9	B₂	3316	3154	0.951	95	392
		10	B₂	1365	1302	0.954	95	393
		11	B₂	972	955	0.982	95	394
		12	B₂	445	438	0.984	95	395
C₂H₃Cl	Ethene, chloro-	1	A'	3257	3121	0.958	96	396
		2	A'	3208	3086	0.962	96	397
		3	A'	3160	3030	0.959	96	398
		4	A'	1698	1608	0.947	96	399
		5	A'	1409	1368	0.971	96	400
		6	A'	1305	1279	0.980	96	401
		7	A'	1042	1030	0.989	96	402
		8	A'	722	720	0.997	96	403
		9	A'	395	395	0.999	96	404
		10	A"	983	941	0.957	96	405
		11	A"	947	896	0.946	96	406
		12	A"	633	620	0.980	96	407
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3178	3035	0.955	97	408
		2	A₁	1698	1627	0.958	97	409
		3	A₁	1409	1400	0.993	97	410
		4	A₁	623	603	0.969	97	411
		5	A₁	296	299	1.010	97	412
		6	A₂	714	686	0.961	97	413
		7	B₁	932	875	0.939	97	414
		8	B₁	474	460	0.971	97	415
		9	B₂	3278	3130	0.955	97	416
		10	B₂	1111	1095	0.985	97	417
		11	B₂	801	800	0.999	97	418
		12	B₂	382	372	0.975	97	419
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3245	3077	0.948	98	420
		2	A₁	1686	1587	0.941	98	421
		3	A₁	1214	1179	0.971	98	422
		4	A₁	747	711	0.952	98	423
		5	A₁	174	173	0.995	98	424
		6	A₂	949	876	0.923	98	425
		7	A₂	422	406	0.961	98	426
		8	B₁	738	697	0.944	98	427
		9	B₂	3224	3072	0.953	98	428
		10	B₂	1324	1303	0.984	98	429
		11	B₂	880	857	0.974	98	430
		12	B₂	583	571	0.979	98	431
B₂Cl₄	Diboron tetrachloride	1	A₁	1163	1122	0.965	99	432
		2	A₁	410	401	0.979	99	433
		3	A₁	169	176	1.043	99	434
		5	B₂	742	728	0.981	99	435
		6	B₂	286	289	1.012	99	436
		7	E	930	917	0.986	99	437
		8	E	495	512	1.034	99	438
		9	E	91	104	1.139	99	439
CH₃CCH	propyne	1	A₁	3493	3334	0.954	100	440
		2	A₁	3073	2918	0.950	100	441
		3	A₁	2269	2124	0.936	100	442
		4	A₁	1411	1382	0.979	100	443
		5	A₁	954	931	0.976	100	444
		6	E	3142	3008	0.957	100	445
		7	E	1484	1452	0.979	100	446
		8	E	1056	1053	0.997	100	447
		9	E	708	633	0.894	100	448
		10	E	353	328	0.929	100	449
CH₃NH₂	methyl amine	1	A'	3536	3361	0.950	101	450
		2	A'	3101	2961	0.955	101	451
		3	A'	3019	2820	0.934	101	452
		4	A'	1660	1623	0.978	101	453
		5	A'	1506	1473	0.978	101	454
		6	A'	1459	1430	0.980	101	455
		7	A'	1179	1130	0.959	101	456
		8	A'	1087	1044	0.961	101	457
		9	A'	852	780	0.916	101	458
		10	A"	3617	3427	0.947	101	459
		11	A"	3135	2985	0.952	101	460
		12	A"	1526	1485	0.973	101	461
		13	A"	1348	1335	0.990	101	462
		14	A"	976			101	463
		15	A"	306	268	0.876	101	464
C₃H₃N	acrylonitrile	1	A'	3256	3125	0.960	102	465
		2	A'	3192	3078	0.964	102	466
		3	A'	3161	3042	0.962	102	467
		4	A'	2396	2239	0.935	102	468
		5	A'	1708	1615	0.946	102	469
		6	A'	1449	1416	0.977	102	470
		7	A'	1319	1282	0.972	102	471
		8	A'	1111	1096	0.986	102	472
		9	A'	884	869	0.984	102	473
		10	A'	585	570	0.975	102	474
		11	A'	234	242	1.033	102	475
		12	A"	1019	972	0.954	102	476
		13	A"	1009	954	0.945	102	477
		14	A"	715	683	0.955	102	478
		15	A"	344	362	1.053	102	479
CH₂N₄	1H-Tetrazole	1	A'	3669	3447	0.939	103	480
		2	A'	3299	3102	0.940	103	481
		3	A'	1548	1441	0.931	103	482
		4	A'	1487	1384	0.931	103	483
		5	A'	1357	1259	0.928	103	484
		6	A'	1296	1159	0.894	103	485
		7	A'	1162	1084	0.933	103	486
		8	A'	1097	1015	0.925	103	487
		9	A'	1087	1002	0.922	103	488
		10	A'	1031	969	0.940	103	489
		11	A'	998	925	0.927	103	490
		12	A"	900	906	1.006	103	491
		13	A"	760	663	0.873	103	492
		14	A"	703	658	0.936	103	493
		15	A"	604	578	0.957	103	494
CH₃PH₂	Methyl phosphine	1	A'	3154	3000	0.951	104	495
		2	A'	3063	2938	0.959	104	496
		3	A'	2438	2297	0.942	104	497
		4	A'	1477	1450	0.982	104	498
		5	A'	1321	1238	0.937	104	499
		6	A'	1124	1086	0.966	104	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4466

4161

0.932

LiH

Lithium Hydride

1428

1360

0.952

Li₂

Lithium diatomic

Σ_g

345

346

1.005

NaH

sodium hydride

1202

1133

0.943

Na₂

Sodium diatomic

Σ_g

173

158

0.911

BeH

beryllium monohydride

2072

1987

0.959

Boron monohydride

2465

2269

0.921

C₂

Carbon diatomic

Σ_g

1907

1827

0.958

Cyano radical

2242

2042

0.911

N₂

Nitrogen diatomic

Σ_g

2525

2330

0.923

Σ_g

1863

1733

0.931

Phosphorus mononitride

1469

1323

0.900

P₂

Phosphorus diatomic

Σ_g

867

775

0.894

Hydroxyl radical

3751

3570

0.952

BeO

beryllium oxide

1607

1435

0.893

Carbon monoxide

2263

2143

0.947

1889

SiO

Silicon monoxide

1303

1230

0.943

Mercapto radical

2772

2599

0.938

carbon monosulfide

1333

1272

0.955

Sulfur monoxide

1220

1138

0.933

1226

1054

0.860

SiS

silicon monosulfide

776

744

0.960

Hydrogen fluoride

4195

3961

0.944

Fluoromethylidyne

1358

1286

0.947

F₂

Fluorine diatomic

Σ_g

1163

894

0.769

AlF

Aluminum monofluoride

800

793

0.990

Monosulfur monofluoride

873

829

0.949

HCl

Hydrogen chloride

2987

2886

0.966

ClO

Monochlorine monoxide

897

843

0.939

ClF

Chlorine monofluoride

860

773

0.899

NaCl

Sodium Chloride

349

361

1.036

AlCl

Aluminum monochloride

467

478

1.022

SCl

sulfur monochloride

591

577

0.977

Cl₂

Chlorine diatomic

Σ_g

575

554

0.964

BeH₂

beryllium dihydride

Σ_u

2279

2159

0.947

Π_u

733

698

0.953

SiH₂

silicon dihydride

A₁

2107

1996

0.947

A₁

1025

999

0.974

B₂

2105

1993

0.947

HCN

Hydrogen cyanide

3476

3312

0.953

2255

2089

0.926

782

712

0.910

HNC

hydrogen isocyanide

3833

3653

0.953

2139

2029

0.949

529

477

0.901

HCP

Phosphaethyne

3349

3217

0.961

1383

1278

0.924

741

674

0.910

H₂O

Water

A₁

3874

3657

0.944

A₁

1628

1595

0.980

B₂

3976

3756

0.945

HNO

Nitrosyl hydride

2977

2684

0.902

1762

1565

0.888

1594

1501

0.941

CO₂

Carbon dioxide

Σ_g

1412

1333

0.944

Σ_u

2457

2349

0.956

Π_u

691

667

0.965

N₂O

Nitrous oxide

2430

2224

0.915

1365

1285

0.942

653

589

0.902

H₂S

Hydrogen sulfide

A₁

2738

2615

0.955

A₁

1211

1183

0.977

B₂

2750

2626

0.955

HBS

hydrogen boron sulfide

2866

2736

0.955

1215

1172

0.965

OCS

Carbonyl sulfide

2164

2062

0.953

887

859

0.969

538

520

0.966

SO₂

Sulfur dioxide

A₁

1242

1151

0.927

A₁

538

518

0.962

B₂

1431

1362

0.952

SSO

Disulfur monoxide

1257

1166

0.928

737

679

0.921

394

380

0.965

HOF

Hypofluorous acid

3813

3578

0.938

1451

1362

0.939

1089

893

0.820

CF₂

Difluoromethylene

A₁

1288

1225

0.951

A₁

692

667

0.964

B₂

1185

1114

0.941

FNO

Nitrosyl fluoride

1977

1844

0.933

848

766

0.904

598

520

0.869

F₂O

Difluorine monoxide

A₁

1107

928

0.838

A₁

527

461

0.874

B₂

1032

831

0.805

HOCl

hypochlorous acid

3851

3609

0.937

1282

1239

0.966

807

724

0.898

ClCN

chlorocyanogen

2378

2216

0.932

764

744

0.973

412

378

0.918

ClNO

Nitrosyl chloride

1964

1800

0.916

634

596

0.940

347

332

0.957

OClO

Chlorine dioxide

A₁

1026

946

0.921

A₁

472

448

0.948

B₂

1180

1110

0.941

BH₃

boron trihydride

A₂"

1179

1148

0.973

100

2761

2602

0.942

101

1223

1197

0.979

102

C₂H₂

Acetylene

Σ_g

3541

3374

0.953

103

Σ_g

2105

1974

0.938

104

Σ_u

3429

3289

0.959

105

Π_g

705

612

0.868

106

Π_u

790

730

0.925

107

NH₃

Ammonia

A₁

3504

3337

0.952

108

A₁

1066

950

0.891

109

3628

3444

0.949

110

1670

1627

0.974

111

PH₃

Phosphine

A₁

2454

2323

0.947

112

A₁

1032

992

0.961

113

2458

2328

0.947

114

1154

1118

0.969

115

H₂CO

Formaldehyde

A₁

2942

2782

0.946

116

A₁

1877

1746

0.930

117

A₁

1546

1500

0.970

118

B₁

1217

1167

0.959

119

B₂

3012

2843

0.944

120

B₂

1279

1249

0.977

121

H₂O₂

Hydrogen peroxide

3849

3599

0.935

122

1466

1402

0.956

123

1047

877

0.838

124

368

371

1.008

125

3847

3608

0.938

126

1355

1266

0.934

127

H₂CS

Thioformaldehyde

A₁

3095

2971

0.960

128

A₁

1504

1456

0.968

129

A₁

1138

1059

0.931

130

B₁

1053

990

0.941

131

B₂

3181

3025

0.951

132

B₂

1006

991

0.985

133

CF₂O

Carbonic difluoride

A₁

2031

1928

0.949

134

A₁

1015

965

0.951

135

A₁

592

584

0.986

136

B₁

801

774

0.966

137

B₂

1314

1249

0.951

138

B₂

634

626

0.988

139

BF₃

Borane, trifluoro-

A₁'

914

888

0.972

140

A₂"

695

691

0.995

141

1501

1449

0.966

142

482

480

0.995

143

NF₃

Nitrogen trifluoride

A₁

1123

1032

0.919

144

A₁

698

647

0.927

145

1028

907

0.882

146

529

492

0.929

147

AlF₃

Aluminum trifluoride

A₁'

718

690

0.961

148

A₂"

298

297

0.996

149

996

935

0.938

150

246

263

1.068

151

PF₃

Phosphorus trifluoride

A₁

917

892

0.973

152

A₁

481

487

1.013

153

878

860

0.979

154

345

344

0.998

155

ClNO₂

Nitryl chloride

A₁

1399

1267

0.906

156

A₁

851

793

0.932

157

A₁

442

364

0.822

158

B₁

708

652

0.920

159

B₂

1811

1684

0.930

160

B₂

438

408

0.931

161

ClF₃

Chlorine trifluoride

A₁

844

752

0.891

162

A₁

582

529

0.909

163

A₁

365

328

0.899

164

B₁

357

328

0.919

165

B₂

744

702

0.944

166

B₂

468

442

0.945

167

CCl₂O

Phosgene

A₁

1933

1827

0.945

168

A₁

584

567

0.971

169

A₁

300

285

0.952

170

B₁

594

580

0.977

171

B₂

850

849

0.998

172

B₂

453

440

0.972

173

PCl₃

Phosphorus trichloride

A₁

526

504

0.959

174

A₁

255

252

0.986

175

512

482

0.941

176

185

198

1.073

177

CH₄

Methane

A₁

3062

2917

0.953

178

1566

1534

0.980

179

T₂

3176

3019

0.951

180

T₂

1342

1306

0.973

181

CH₂NH

Methanimine

3474

3263

0.939

182

3151

3024

0.960

183

3059

2914

0.953

184

1753

1638

0.935

185

1501

1452

0.967

186

1376

1344

0.977

187

1078

1058

0.982

188

1177

1127

0.958

189

1119

1061

0.948

190

NH₂OH

hydroxylamine

3891

3650

0.938

191

3482

3294

0.946

192

1677

1605

0.957

193

1411

1353

0.959

194

1160

1115

0.962

195

1007

895

0.889

196

3563

3359

0.943

197

1350

1295

0.959

198

413

386

0.935

199

CH₂CO

Ketene

A₁

3219

3070

0.954

200

A₁

2265

2152

0.950

201

A₁

1417

1388

0.980

202

A₁

1185

1118

0.943

203

B₁

607

588

0.969

204

B₁

579

528

0.912

205

B₂

3321

3166

0.953

206

B₂

990

977

0.986

207

B₂

442

433

0.979

208

HCOOH

Formic acid

3799

3570

0.940

209

3103

2943

0.948

210

1880

1770

0.942

211

1417

1387

0.979

212

1324

1229

0.928

213

1164

1105

0.950

214

645

625

0.969

215

1077

1033

0.959

216

682

638

0.936

217

HNO₃

Nitric acid

3793

3550

0.936

218

1829

1708

0.934

219

1426

1331

0.934

220

1363

1325

0.972

221

989

879

0.889

222

707

647

0.914

223

623

579

0.930

224

827

762

0.922

225

505

456

0.903

226

CH₃F

Methyl fluoride

A₁

3067

2930

0.955

227

A₁

1500

1464

0.976

228

A₁

1116

1049

0.940

229

3150

3006

0.954

230

1509

1467

0.972

231

1209

1182

0.978

232

CH₂F₂

Methane, difluoro-

A₁

3090

2948

0.954

233

A₁

1553

1508

0.971

234

A₁

1161

1111

0.957

235

A₁

541

529

0.977

236

A₂

1296

1262

0.974

237

B₁

3163

3014

0.953

238

B₁

1200

1178

0.982

239

B₂

1485

1435

0.966

240

B₂

1154

1090

0.944

241

CHF₃

Methane, trifluoro-

A₁

3178

3036

0.955

242

A₁

1177

1117

0.949

243

A₁

715

700

0.979

244

1425

1372

0.963

245

1212

1152

0.950

246

517

507

0.981

247

SiH₃F

monofluorosilane

A₁

2309

2206

0.955

248

A₁

1003

990

0.987

249

A₁

890

872

0.980

250

2314

2196

0.949

251

975

956

0.980

252

735

728

0.991

253

CH₃Cl

Methyl chloride

A₁

3105

2966

0.955

254

A₁

1386

1355

0.978

255

A₁

757

732

0.968

256

3203

3042

0.950

257

1493

1455

0.975

258

1035

1015

0.981

259

SiH₃Cl

chlorosilane

A₁

2304

2201

0.955

260

A₁

958

949

0.991

261

A₁

549

551

1.004

262

2316

2195

0.948

263

965

954

0.988

264

664

1.000

265

CH₂Cl₂

Methylene chloride

A₁

3149

2999

0.952

266

A₁

1475

1467

0.995

267

A₁

734

717

0.977

268

A₁

284

282

0.992

269

A₂

1187

1153

0.971

270

B₁

3226

3040

0.942

271

B₁

908

898

0.989

272

B₂

1298

1268

0.977

273

B₂

777

758

0.976

274

SiH₂Cl₂

dichlorosilane

A₁

2258

2224

0.985

275

A₁

961

954

0.993

276

A₁

533

527

0.988

277

A₁

180

188

1.045

278

A₂

719

710

0.988

279

B₁

2274

2237

0.984

280

B₁

600

602

1.004

281

B₂

885

876

0.989

282

B₂

592

590

0.996

283

CHCl₃

Chloroform

A₁

3204

3034

0.947

284

A₁

682

680

0.997

285

A₁

371

366

0.986

286

1253

1220

0.973

287

791

774

0.978

288

262

260

0.992

289

CF₂Cl₂

difluorodichloromethane

A₁

1155

1101

0.953

290

A₁

684

667

0.976

291

A₁

464

458

0.987

292

A₁

261

262

1.003

293

A₂

325

322

0.990

294

B₁

912

902

0.989

295

B₁

443

437

0.987

296

B₂

1230

1159

0.942

297

B₂

437

446

1.020

298

SiHCl₃

Trichlorosilane

A₁

2327

2261

0.972

299

A₁

495

499

1.009

300

A₁

245

254

1.036

301

806

811

1.007

302

598

600

1.004

303

169

176

1.044

304

C₂H₄

Ethylene

A_g

3176

3026

0.953

305

A_g

1718

1623

0.944

306

A_g

1388

1342

0.967

307

A_u

1071

1023

0.955

308

B_1u

3160

2989

0.946

309

B_1u

1474

1444

0.979

310

B_2g

1003

940

0.937

311

B_2u

3262

3105

0.952

312

B_2u

829

826

0.996

313

B_3g

3236

3086

0.954

314

B_3g

1243

1217

0.979

315

B_3u

990

949

0.959

316

N₂H₄

Hydrazine

3598

3398

0.944

317

3497

3329

0.952

318

1691

1642

0.971

319

1342

1275

0.950

320

1145

1076

0.940

321

845

780

0.923

322

454

377

0.831

323

3604

3350

0.929

324

3489

3314

0.950

325

1677

1628

0.971

326

1310

1275

0.973

327

1000

966

0.966

328

CH₃CN

Acetonitrile

A₁

3089

2954

0.956

329

A₁

2431

2267

0.933

330

A₁

1408

1385

0.983

331

A₁

942

920

0.976

332

3168

3009

0.950

333

1480

1448

0.978

334

1061

1041

0.981

335

386

362

0.937

336

CH₃OH

Methyl alcohol

3908

3681

0.942

337

3144

3000

0.954

338

3024

2844

0.941

339

1520

1477

0.972

340

1489

1455

0.977

341

1375

1345

0.979

342

1120

1060

0.947

343

1072

1033

0.964

344

3077

2960

0.962

345

1509

1477

0.979

346

1183

1165

0.985

347

258

200

0.774

348

CHONH₂

formamide

3763

3564

0.947

349

3616

3439

0.951

350

3036

2854

0.940

351

1853

1754

0.947

352

1614

1577

0.977

353

1437

1390

0.967

354

1279

1258

0.984

355

1062

1046

0.984

356

573

581

1.014

357

1061

1021

0.962

358

650

603

0.927

359

216

289

1.334

360

CH₃SH

Methanethiol

3177

3000

0.944

361

3089

2931

0.949

362

2719

2597

0.955

363

1495

1475

0.987

364

1359

1335

0.983

365

1098

1074

0.979

366

801

803

1.002

367

731

708

0.969

368

3179

3000

0.944

369

1482

1430

0.965

370

975

976

1.001

371

CH₂CHF

Ethene, fluoro-

3298

3115

0.945

372

3228

3080

0.954

373

3197

3052

0.955

374

1752

1654

0.944

375

1419

1380

0.972

376

1341

1306

0.974

377

1201

1156

0.962

378

956

929

0.972

379

489

483

0.987

380

990

940

0.950

381

918

863

0.940

382

745

711

0.954

383

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3210

3070

0.956

384

A₁

1816

1728

0.952

385

A₁

1414

1360

0.962

386

A₁

970

926

0.955

387

A₁

561

550

0.980

388

A₂

734

714

0.973

389

B₁

857

803

0.937

390

B₁

653

611

0.935

391

B₂

3316

3154

0.951

392

B₂

1365

1302

0.954

393

B₂

972

955

0.982

394

B₂

445

438

0.984

395

C₂H₃Cl

Ethene, chloro-

3257

3121

0.958

396

3208

3086

0.962

397

3160

3030

0.959

398

1698

1608

0.947

399

1409

1368

0.971

400

1305

1279

0.980

401

1042

1030

0.989

402

722

720

0.997

403

395

0.999

404

983

941

0.957

405

947

896

0.946

406

633

620

0.980

407

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3178

3035

0.955

408

A₁

1698

1627

0.958

409

A₁

1409

1400

0.993

410

A₁

623

603

0.969

411

A₁

296

299

1.010

412

A₂

714

686

0.961

413

B₁

932

875

0.939

414

B₁

474

460

0.971

415

B₂

3278

3130

0.955

416

B₂

1111

1095

0.985

417

B₂

801

800

0.999

418

B₂

382

372

0.975

419

CHClCHCl

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

A₁

3245

3077

0.948

420

A₁

1686

1587

0.941

421

A₁

1214

1179

0.971

422

A₁

747

711

0.952

423

A₁

174

173

0.995

424

A₂

949

876

0.923

425

A₂

422

406

0.961

426

B₁

738

697

0.944

427

B₂

3224

3072

0.953

428

B₂

1324

1303

0.984

429

B₂

880

857

0.974

430

B₂

583

571

0.979

431

B₂Cl₄

Diboron tetrachloride

A₁

1163

1122

0.965

432

A₁

410

401

0.979

433

A₁

169

176

1.043

434

B₂

742

728

0.981

435

B₂

286

289

1.012

436

930

917

0.986

437

495

512

1.034

438

104

1.139

439

CH₃CCH

propyne

A₁

3493

3334

0.954

100

440

A₁

3073

2918

0.950

100

441

A₁

2269

2124

0.936

100

442

A₁

1411

1382

0.979

100

443

A₁

954

931

0.976

100

444

3142

3008

0.957

100

445

1484

1452

0.979

100

446

1056

1053

0.997

100

447

708

633

0.894

100

448

353

328

0.929

100

449

CH₃NH₂

methyl amine

3536

3361

0.950

101

450

3101

2961

0.955

101

451

3019

2820

0.934

101

452

1660

1623

0.978

101

453

1506

1473

0.978

101

454

1459

1430

0.980

101

455

1179

1130

0.959

101

456

1087

1044

0.961

101

457

852

780

0.916

101

458

3617

3427

0.947

101

459

3135

2985

0.952

101

460

1526

1485

0.973

101

461

1348

1335

0.990

101

462

976

101

463

306

268

0.876

101

464

C₃H₃N

acrylonitrile

3256

3125

0.960

102

465

3192

3078

0.964

102

466

3161

3042

0.962

102

467

2396

2239

0.935

102

468

1708

1615

0.946

102

469

1449

1416

0.977

102

470

1319

1282

0.972

102

471

1111

1096

0.986

102

472

884

869

0.984

102

473

585

570

0.975

102

474

234

242

1.033

102

475

1019

972

0.954

102

476

1009

954

0.945

102

477

715

683

0.955

102

478

344

362

1.053

102

479

CH₂N₄

1H-Tetrazole

3669

3447

0.939

103

480

3299

3102

0.940

103

481

1548

1441

0.931

103

482

1487

1384

0.931

103

483

1357

1259

0.928

103

484

1296

1159

0.894

103

485

1162

1084

0.933

103

486

1097

1015

0.925

103

487

1087

1002

0.922

103

488

1031

969

0.940

103

489

998

925

0.927

103

490

900

906

1.006

103

491

760

663

0.873

103

492

703

658

0.936

103

493

604

578

0.957

103

494

CH₃PH₂

Methyl phosphine

3154

3000

0.951

104

495

3063

2938

0.959

104

496

2438

2297

0.942

104

497

1477

1450

0.982

104

498

1321

1238

0.937

104

499

1124

1086

0.966

104

500

985

977

0.992

104

501

733

740

1.010

104

502

681

677

0.994

104

503

3146

2992

0.951

104

504

2441

2312

0.947

104

505

1477

1450

0.982

104

506

1032

1017

0.985

104

507

212

207

0.975

104

508

CH₃CHO

Acetaldehyde

3180

3014

0.948

105

509

3062

2923

0.954

105

510

2945

2716

0.922

105

511

1872

1743

0.931

105

512

1466

1433

0.978

105

513

1435

1395

0.972

105

514

1379

1352

0.980

105

515

1138

1114

0.979

105

516

901

867

0.962

105

517

514

509

0.990

105

518

3126

2964

0.948

105

519

1474

1431

0.971

105

520

1146

1102

0.962

105

521

776

764

0.985

105

522

161

150

0.930

105

523

C₂H₄O

Ethylene oxide

A₁

3134

3006

0.959

106

524

A₁

1555

1467

0.943

106

525

A₁

1334

1267

0.950

106

526

A₁

1170

1146

0.980

106

527

A₁

935

857

0.917

106

528

A₂

3214

3063

0.953

106

529

A₂

1174

1050

0.894

106

530

A₂

1062

1020

0.961

106

531

B₁

3228

3065

0.949

106

532

B₁

1190

1146

0.963

106

533

B₁

819

797

0.973

106

534

B₂

3127

3006

0.961

106

535

B₂

1510

1459

0.966

106

536

B₂

1164

1159

0.996

106

537

B₂

927

824

0.889

106

538

CH₃ONO

Methyl nitrite

3192

3037

0.951

107

539

3069

2950

0.961

107

540

1757

1613

0.918

107

541

1497

1454

0.971

107

542

1452

1408

0.969

107

543

1208

1239

1.025

107

544

1074

991

0.923

107

545

919

838

0.912

107

546

769

627

0.815

107

547

382

346

0.905

107

548

3143

2991

0.951

107

549

1489

1438

0.966

107

550

1168

1143

0.978

107

551

371

107

552

221

186

0.841

107

553

C₂H₄S

Thiirane

A₁

3141

3014

0.959

108

554

A₁

1501

1457

0.971

108

555

A₁

659

627

0.951

108

556

B₁

830

824

0.994

108

557

B₂

3140

3013

0.960

108

558

B₂

1080

1051

0.973

108

559

CH₃COF

Acetyl fluoride

3184

3043

0.956

109

560

3068

2955

0.963

109

561

1972

1870

0.948

109

562

1467

1440

0.982

109

563

1402

1378

0.983

109

564

1239

1188

0.959

109

565

1012

1000

0.988

109

566

876

826

0.943

109

567

616

598

0.970

109

568

416

420

1.010

109

569

3138

3004

0.957

109

570

1469

1437

0.978

109

571

1069

1054

0.986

109

572

571

567

0.993

109

573

65i

123

-1.894

109

574

CH₃COCl

Acetyl Chloride

3182

3027

0.951

110

575

3072

2948

0.960

110

576

1946

1818

0.934

110

577

1466

1415

0.965

110

578

1393

1368

0.982

110

579

1127

1108

0.983

110

580

977

956

0.979

110

581

619

604

0.976

110

582

456

445

0.976

110

583

346

348

1.006

110

584

3149

2990

0.949

110

585

1473

1431

0.971

110

586

1050

1032

0.983

110

587

526

518

0.984

110

588

140

166

1.187

110

589

C₂H₆

Ethane

A_1g

3067

2954

0.963

111

590

A_1g

1425

1388

0.974

111

591

A_1g

1020

995

0.975

111

592

A_1u

308

289

0.937

111

593

A_2u

3069

2896

0.944

111

594

A_2u

1406

1379

0.981

111

595

E_g

3123

2969

0.951

111

596

E_g

1508

1468

0.973

111

597

E_g

1221

1190

0.974

111

598

E_u

3146

2985

0.949

111

599

E_u

1511

1469

0.972

111

600

E_u

823

822

0.999

111

601

C₃H₅

Allyl radical

A₁

3263

3114

0.954

112

602

A₁

3164

3048

0.963

112

603

A₁

1529

1488

0.973

112

604

A₁

1286

1245

0.968

112

605

A₁

1049

1066

1.016

112

606

A₁

432

427

0.989

112

607

A₂

567

549

0.968

112

608

B₁

1024

968

0.945

112

609

B₁

839

802

0.956

112

610

B₁

544

518

0.953

112

611

B₂

3261

3105

0.952

112

612

B₂

3156

3016

0.956

112

613

B₂

1503

1463

0.973

112

614

B₂

1415

1389

0.981

112

615

B₂

1163

1182

1.016

112

616

CH₃COOH

Acetic acid

3813

3583

0.940

113

617

3182

3051

0.959

113

618

3067

2944

0.960

113

619

1887

1788

0.947

113

620

1470

1430

0.973

113

621

1420

1382

0.973

113

622

1350

1264

0.936

113

623

1228

1182

0.962

113

624

1002

989

0.987

113

625

887

847

0.955

113

626

600

657

1.096

113

627

423

113

628

3137

2996

0.955

113

629

1472

1430

0.972

113

630

1067

1048

0.982

113

631

665

642

0.965

113

632

542

534

0.986

113

633

120i

-0.776

113

634

CH₃OCHO

methyl formate

3195

3045

0.953

114

635

3125

2969

0.950

114

636

3077

2943

0.956

114

637

1858

1754

0.944

114

638

1506

1454

0.966

114

639

1481

1445

0.976

114

640

1418

1371

0.967

114

641

1271

1207

0.950

114

642

1210

1166

0.964

114

643

986

925

0.938

114

644

795

767

0.965

114

645

324

318

0.981

114

646

3150

3012

0.956

114

647

1502

1443

0.961

114

648

1188

1168

0.983

114

649

1060

1032

0.973

114

650

338

332

0.983

114

651

198

130

0.657

114

652

C₃H₃NO

Oxazole

3289

3170

0.964

115

653

3274

3144

0.960

115

654

3254

3141

0.965

115

655

1618

1537

0.950

115

656

1564

1504

0.961

115

657

1387

1324

0.955

115

658

1285

1252

0.974

115

659

1206

1139

0.944

115

660

1149

1086

0.945

115

661

1124

1078

0.959

115

662

1100

1046

0.951

115

663

941

899

0.955

115

664

923

854

0.925

115

665

905

907

1.002

115

666

884

830

0.939

115

667

780

750

0.962

115

668

674

647

0.960

115

669

637

607

0.953

115

670

CH₃CHF₂

Ethane, 1,1-difluoro-

3171

3015

0.951

116

671

3106

2975

0.958

116

672

3085

2964

0.961

116

673

1488

1457

0.979

116

674

1451

1413

0.974

116

675

1394

1357

0.974

116

676

1186

1171

0.987

116

677

1163

1140

0.981

116

678

891

868

0.975

116

679

577

569

0.986

116

680

475

468

0.986

116

681

3173

116

682

1491

116

683

1406

1362

0.969

116

684

1184

1135

0.959

116

685

974

942

0.968

116

686

388

116

687

235

116

688

CH₃CH₂Cl

Ethyl chloride

3130

2967

0.948

117

689

3101

2946

0.950

117

690

3055

2881

0.943

117

691

1506

1463

0.972

117

692

1499

1448

0.966

117

693

1415

1385

0.979

117

694

1316

1289

0.979

117

695

1098

1081

0.984

117

696

996

974

0.978

117

697

677

0.971

117

698

333

336

1.010

117

699

3168

3014

0.951

117

700

3142

2986

0.950

117

701

1485

1448

0.975

117

702

1279

1251

0.978

117

703

1077

974

0.904

117

704

792

786

0.992

117

705

247

251

1.014

117

706

C₃H₆

Cyclopropane

A₁'

3175

3038

0.957

118

707

A₁'

1531

1479

0.966

118

708

A₁'

1242

1188

0.957

118

709

A₁"

1159

1126

0.971

118

710

A₂'

1092

1070

0.980

118

711

A₂"

3267

3103

0.950

118

712

A₂"

864

854

0.989

118

713

3168

3025

0.955

118

714

1475

1438

0.975

118

715

1058

1029

0.972

118

716

925

866

0.936

118

717

3248

3082

0.949

118

718

1213

1188

0.980

118

719

747

739

0.990

118

720

CH₂CHCH₃

Propene

3249

3090

0.951

119

721

3170

3013

0.951

119

722

3160

2991

0.947

119

723

3139

2954

0.941

119

724

3056

2871

0.939

119

725

1742

1650

0.947

119

726

1497

1470

0.982

119

727

1453

1420

0.977

119

728

1408

1378

0.979

119

729

1332

1297

0.974

119

730

1196

1171

0.979

119

731

948

963

1.016

119

732

938

920

0.981

119

733

430

428

0.995

119

734

3111

2954

0.950

119

735

1484

1443

0.973

119

736

1079

1045

0.968

119

737

1036

991

0.957

119

738

965

912

0.945

119

739

594

578

0.973

119

740

201

174

0.867

119

741

CH₃CH₂OH

Ethanol

3900

3653

0.937

120

742

3148

2984

0.948

120

743

3072

2939

0.957

120

744

3023

2900

0.959

120

745

1539

1490

0.968

120

746

1505

1464

0.972

120

747

1463

1412

0.965

120

748

1401

1371

0.979

120

749

1276

1256

0.985

120

750

1139

1091

0.958

120

751

1053

1028

0.976

120

752

920

888

0.965

120

753

422

417

0.988

120

754

3150

2991

0.950

120

755

3054

2910

0.953

120

756

1487

1446

0.973

120

757

1309

1275

0.974

120

758

1187

1161

0.978

120

759

818

812

0.992

120

760

312

251

0.805

120

761

252

200

0.792

120

762

CH₃OCH₃

Dimethyl ether

A₁

3149

2996

0.951

121

763

A₁

3011

2817

0.936

121

764

A₁

1526

1464

0.959

121

765

A₁

1499

1452

0.968

121

766

A₁

1282

1244

0.971

121

767

A₁

988

928

0.939

121

768

A₁

428

418

0.978

121

769

A₂

3058

2952

0.965

121

770

A₂

1493

1464

0.980

121

771

A₂

1177

1150

0.977

121

772

A₂

201

203

1.010

121

773

B₁

3052

2925

0.958

121

774

B₁

1503

1464

0.974

121

775

B₁

1208

1179

0.976

121

776

B₁

260

242

0.930

121

777

B₂

3148

2996

0.952

121

778

B₂

3003

2817

0.938

121

779

B₂

1507

1464

0.971

121

780

B₂

1466

1452

0.991

121

781

B₂

1242

1227

0.988

121

782

B₂

1143

1102

0.964

121

783

CH₃CH₂SH

ethanethiol

3129

2966

0.948

122

784

3143

2980

0.948

122

785

3125

2967

0.949

122

786

3085

2872

0.931

122

787

3055

2872

0.940

122

788

3116

2930

0.940

122

789

3080

2902

0.942

122

790

2675

2580

0.965

122

791

1508

1453

0.963

122

792

3050

2875

0.943

122

793

2734

2591

0.948

122

794

1498

1453

0.970

122

795

1415

1385

0.979

122

796

1504

1462

0.972

122

797

1494

1452

0.972

122

798

1299

1309

1.008

122

799

1120

1097

0.980

122

800

1484

1437

0.968

122

801

1414

1377

0.974

122

802

1009

978

0.970

122

803

870

1.000

122

804

1306

1269

0.972

122

805

1281

1246

0.972

122

806

708

660

0.932

122

807

308

332

1.079

122

808

1122

1093

0.974

122

809

1075

1051

0.977

122

810

3148

2966

0.942

122

811

3125

2930

0.938

122

812

998

970

0.972

122

813

860

867

1.008

122

814

1494

1453

0.973

122

815

1273

1269

0.997

122

816

733

735

1.003

122

817

676

658

0.974

122

818

1047

1049

1.002

122

819

796

745

0.936

122

820

333

319

0.959

122

821

257

122

822

166

122

823

CH₃SCH₃

Dimethyl sulfide

A₁

3167

2997

0.946

123

824

A₁

3063

2925

0.955

123

825

A₁

1492

1447

0.970

123

826

A₁

1366

1337

0.979

123

827

A₁

1052

1030

0.979

123

828

A₁

719

695

0.966

123

829

A₁

266

280

1.053

123

830

A₂

3148

2970

0.943

123

831

A₂

1468

1427

0.972

123

832

A₂

955

946

0.991

123

833

A₂

178

175

0.984

123

834

B₁

3140

2970

0.946

123

835

B₁

1478

1439

0.974

123

836

B₁

989

973

0.983

123

837

B₁

190

183

0.963

123

838

B₂

3168

2999

0.947

123

839

B₂

3067

2919

0.952

123

840

B₂

1484

1442

0.971

123

841

B₂

1340

1315

0.981

123

842

B₂

915

903

0.986

123

843

B₂

770

742

0.964

123

844

CHCCH₂CH₃

1-Butyne

3485

3332

0.956

124

845

3149

2988

0.949

124

846

3075

124

847

3072

124

848

2263

2116

0.935

124

849

1511

1470

0.973

124

850

1483

1446

0.975

124

851

1420

1385

0.975

124

852

1359

1322

0.973

124

853

1102

1070

0.971

124

854

1039

1008

0.970

124

855

862

840

0.975

124

856

715

634

0.886

124

857

532

509

0.957

124

858

208

197

0.943

124

859

3156

2988

0.947

124

860

3107

2939

0.946

124

861

1507

1462

0.970

124

862

1298

1261

0.972

124

863

1115

1090

0.978

124

864

795

782

0.983

124

865

717

630

0.879

124

866

378

344

0.909

124

867

252

213

0.844

124

868

CH₂CCHCH₃

1,2-Butadiene

3153

3061

0.971

125

869

3139

3010

0.959

125

870

3134

2965

0.946

125

871

3054

2905

0.951

125

872

2091

1970

0.942

125

873

1513

1453

0.961

125

874

1480

1437

0.971

125

875

1408

1389

0.987

125

876

1362

1330

0.977

125

877

1157

1132

0.978

125

878

1098

1074

0.978

125

879

895

876

0.979

125

880

890

859

0.966

125

881

582

555

0.954

125

882

209

210

1.003

125

883

3214

3061

0.952

125

884

3115

2965

0.952

125

885

1489

1453

0.976

125

886

1066

1110

1.041

125

887

1025

1011

0.986

125

888

901

842

0.934

125

889

541

523

0.967

125

890

345

322

0.933

125

891

C₄H₆

Cyclobutene

A₁

3200

3060

0.956

126

892

A₁

3068

2935

0.957

126

893

A₁

1661

1570

0.945

126

894

A₁

1490

1450

0.973

126

895

A₁

1230

1276

1.037

126

896

A₁

1147

1186

1.034

126

897

A₁

1010

1113

1.102

126

898

A₁

917

886

0.966

126

899

A₂

3108

2955

0.951

126

900

A₂

1181

1276

1.080

126

901

A₂

1041

1081

1.038

126

902

A₂

947

850

0.897

126

903

A₂

301

325

1.081

126

904

B₁

3121

2955

0.947

126

905

B₁

1107

1074

0.970

126

906

B₁

865

846

0.978

126

907

B₁

632

635

1.005

126

908

B₂

3167

3047

0.962

126

909

B₂

3064

2916

0.952

126

910

B₂

1466

1427

0.973

126

911

B₂

1332

1294

0.971

126

912

B₂

1243

1214

0.976

126

913

B₂

916

888

0.970

126

914

B₂

854

740

0.866

126

915

C₄H₆

Methylenecyclopropane

A₁

3146

3010

0.957

127

916

A₁

3130

3002

0.959

127

917

A₁

1871

1743

0.931

127

918

A₁

1491

1437

0.964

127

919

A₁

1448

1410

0.974

127

920

A₁

1094

1036

0.947

127

921

A₁

1034

1002

0.969

127

922

A₁

773

723

0.935

127

923

A₂

3208

3051

0.951

127

924

A₂

1169

1144

0.979

127

925

A₂

963

937

0.973

127

926

A₂

624

616

0.987

127

927

B₁

3219

3071

0.954

127

928

B₁

1101

1072

0.974

127

929

B₁

959

889

0.927

127

930

B₁

748

1.000

127

931

B₁

298

360

1.206

127

932

B₂

3230

3086

0.955

127

933

B₂

3129

2999

0.958

127

934

B₂

1450

1353

0.933

127

935

B₂

1153

1174

1.018

127

936

B₂

1071

1125

1.050

127

937

B₂

921

792

0.860

127

938

B₂

356

290

0.814

127

939

C₄H₆

Bicyclo[1.1.0]butane

A₁

3268

3131

0.958

128

940

A₁

3186

3044

0.955

128

941

A₁

3081

2935

0.953

128

942

A₁

1539

1501

0.976

128

943

A₁

1328

1266

0.953

128

944

A₁

1118

1081

0.967

128

945

A₁

932

839

0.900

128

946

A₁

709

657

0.926

128

947

A₁

439

423

0.963

128

948

A₂

1179

1172

0.994

128

949

A₂

1079

1063

0.985

128

950

A₂

940

909

0.966

128

951

A₂

871

838

0.962

128

952

B₁

3256

3120

0.958

128

953

B₁

1182

1110

0.939

128

954

B₁

1132

1092

0.964

128

955

B₁

1015

980

0.966

128

956

B₁

777

737

0.948

128

957

B₂

3189

3044

0.954

128

958

B₂

3087

2969

0.962

128

959

B₂

1495

1485

0.993

128

960

B₂

1337

1261

0.944

128

961

B₂

1111

1081

0.972

128

962

B₂

953

935

0.982

128

963

CH₃CH₂NH₂

Ethylamine

3513

3345

0.952

129

964

3121

2985

0.957

129

965

3071

2840

0.925

129

966

3048

2860

0.938

129

967

1656

1622

0.979

129

968

1511

1487

0.984

129

969

1493

1465

0.981

129

970

1417

1378

0.972

129

971

1388

1397

1.006

129

972

1162

1016

0.874

129

973

1092

1086

0.994

129

974

905

892

0.985

129

975

861

773

0.898

129

976

407

403

0.990

129

977

3596

3412

0.949

129

978

3130

2924

0.934

129

979

3101

2906

0.937

129

980

1501

1455

0.969

129

981

1392

1238

0.889

129

982

1276

1293

1.013

129

983

1011

1117

1.105

129

984

784

816

1.041

129

985

298

259

0.871

129

986

258

218

0.846

129

987

C₃H₆O

2-Propen-1-ol

3911

3675

0.940

130

988

3248

3102

0.955

130

989

3174

3022

0.952

130

990

3157

2995

0.949

130

991

3057

2934

0.960

130

992

3021

2866

0.949

130

993

1753

1654

0.944

130

994

1522

1453

0.955

130

995

1481

1414

0.954

130

996

1431

1384

0.967

130

997

1320

1.000

130

998

1290

1293

1.002

130

999

1246

1191

0.956

130

1000

1171

1132

0.967

130

1001

1113

1110

0.997

130

1002

1051

1038

0.988

130

1003

992

995

1.003

130

1004

977

919

0.941

130

1005

933

885

0.948

130

1006

671

606

0.903

130

1007

346

377

1.091

130

1008

281

277

0.987

130

1009

129

188

1.459

130

1010

CH₃CH₂CHO

Propanal

3144

2981

0.948

131

1011

3069

2904

0.946

131

1012

3049

2895

0.950

131

1013

2958

2809

0.950

131

1014

1864

1743

0.935

131

1015

1500

1460

0.973

131

1016

1458

1416

0.971

131

1017

1426

1390

0.975

131

1018

1410

1376

0.976

131

1019

1375

1335

0.971

131

1020

1120

1093

0.976

131

1021

1007

993

0.986

131

1022

876

848

0.968

131

1023

675

668

0.989

131

1024

259

271

1.044

131

1025

3144

2992

0.952

131

1026

3076

2942

0.957

131

1027

1495

1451

0.971

131

1028

1284

1250

0.974

131

1029

1155

1118

0.968

131

1030

908

892

0.982

131

1031

675

660

0.978

131

1032

234

220

0.939

131

1033

140

135

0.961

131

1034

C₃H₆S

Thietane

3154

2994

0.949

132

1035

3124

2972

0.951

132

1036

3085

2946

0.955

132

1037

3072

2903

0.945

132

1038

1511

1470

0.973

132

1039

1485

1452

0.978

132

1040

1254

1224

0.976

132

1041

1211

1183

0.977

132

1042

988

975

0.987

132

1043

956

933

0.976

132

1044

866

845

0.975

132

1045

715

700

0.979

132

1046

532

529

0.995

132

1047

154

132

1048

3150

2994

0.950

132

1049

3086

2950

0.956

132

1050

1483

1454

0.980

132

1051

1316

1281

0.973

132

1052

1257

1229

0.978

132

1053

1191

1165

0.978

132

1054

1029

1011

0.983

132

1055

1001

986

0.985

132

1056

816

823

1.009

132

1057

709

677

0.955

132

1058

C₃H₈

Propane

A₁

3134

2977

0.950

133

1059

A₁

3062

2962

0.967

133

1060

A₁

3056

2887

0.945

133

1061

A₁

1517

1476

0.973

133

1062

A₁

1495

1462

0.978

133

1063

A₁

1423

1392

0.979

133

1064

A₁

1182

1158

0.980

133

1065

A₁

892

869

0.974

133

1066

A₁

371

369

0.994

133

1067

A₂

3119

2967

0.951

133

1068

A₂

1494

1451

0.972

133

1069

A₂

1319

1278

0.969

133

1070

A₂

914

940

1.029

133

1071

A₂

217

216

0.996

133

1072

B₁

3129

2973

0.950

133

1073

B₁

3087

2968

0.961

133

1074

B₁

1512

1472

0.974

133

1075

B₁

1216

1192

0.980

133

1076

B₁

754

748

0.993

133

1077

B₁

278

268

0.964

133

1078

B₂

3132

2968

0.948

133

1079

B₂

3055

2887

0.945

133

1080

B₂

1500

1464

0.976

133

1081

B₂

1408

1378

0.979

133

1082

B₂

1368

1338

0.978

133

1083

B₂

1078

1054

0.978

133

1084

B₂

935

922

0.986

133

1085

C₃H₇N

Cyclopropylamine

3528

3348

0.949

134

1086

3252

3100

0.953

134

1087

3157

3032

0.961

134

1088

3108

2975

0.957

134

1089

1654

1617

0.978

134

1090

1517

1456

0.960

134

1091

1420

1374

0.968

134

1092

1258

1214

0.965

134

1093

1189

1168

0.983

134

1094

1060

1150

1.085

134

1095

1024

1020

0.996

134

1096

857

989

1.155

134

1097

820

805

0.981

134

1098

774

762

0.984

134

1099

413

408

0.988

134

1100

3610

3412

0.945

134

1101

3240

3100

0.957

134

1102

3152

3023

0.959

134

1103

1457

1424

0.977

134

1104

1270

1104

0.869

134

1105

1197

1045

0.873

134

1106

1133

1026

0.906

134

1107

1069

940

0.879

134

1108

929

884

0.952

134

1109

847

830

0.980

134

1110

405

396

0.978

134

1111

270

254

0.941

134

1112

CH₃CHClCH₃

Propane, 2-chloro-

3159

3005

0.951

135

1113

3142

2955

0.941

135

1114

3116

2927

0.939

135

1115

3065

2878

0.939

135

1116

1510

1472

0.975

135

1117

1496

1454

0.972

135

1118

1423

1390

0.977

135

1119

1296

1270

0.980

135

1120

1192

1163

0.975

135

1121

1088

1065

0.979

135

1122

914

888

0.972

135

1123

648

633

0.977

135

1124

428

418

0.978

135

1125

343

336

0.981

135

1126

278

253

0.909

135

1127

3156

2997

0.950

135

1128

3133

2985

0.953

135

1129

3062

2947

0.962

135

1130

1489

1472

0.989

135

1131

1484

1454

0.980

135

1132

1410

1377

0.977

135

1133

1366

1334

0.976

135

1134

1162

1123

0.966

135

1135

962

972

1.011

135

1136

947

936

0.988

135

1137

327

317

0.969

135

1138

243

276

1.135

135

1139

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3152

2989

0.948

136

1140

A₁

3148

2941

0.934

136

1141

A₁

3049

2911

0.955

136

1142

A₁

1748

1661

0.950

136

1143

A₁

1506

1470

0.976

136

1144

A₁

1448

1416

0.978

136

1145

A₁

1412

1366

0.968

136

1146

A₁

1089

1064

0.977

136

1147

A₁

835

801

0.959

136

1148

A₁

383

0.999

136

1149

A₂

3099

2970

0.958

136

1150

A₂

1480

1459

0.986

136

1151

A₂

1024

1076

1.051

136

1152

A₂

719

136

1153

A₂

203

193

0.950

136

1154

B₁

3101

2945

0.950

136

1155

B₁

1499

1444

0.964

136

1156

B₁

1112

1079

0.971

136

1157

B₁

953

890

0.934

136

1158

B₁

442

429

0.972

136

1159

B₁

246

196

0.797

136

1160

B₂

3236

3086

0.954

136

1161

B₂

3147

2980

0.947

136

1162

B₂

3046

2893

0.950

136

1163

B₂

1488

1458

0.980

136

1164

B₂

1417

1381

0.975

136

1165

B₂

1310

1282

0.979

136

1166

B₂

996

1043

1.047

136

1167

B₂

973

974

1.001

136

1168

B₂

445

430

0.966

136

1169

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3162

3033

0.959

137

1170

A₁

3147

2965

0.942

137

1171

A₁

3057

2878

0.941

137

1172

A₁

1761

1669

0.948

137

1173

A₁

1499

1448

0.966

137

1174

A₁

1424

1397

0.981

137

1175

A₁

1295

1261

0.974

137

1176

A₁

1032

986

0.956

137

1177

A₁

885

880

0.994

137

1178

A₁

295

290

0.983

137

1179

A₂

3107

2988

0.962

137

1180

A₂

1486

1464

0.985

137

1181

A₂

1073

1037

0.967

137

1182

A₂

1017

880

0.866

137

1183

A₂

400

396

0.989

137

1184

B₁

3107

2965

0.954

137

1185

B₁

1491

1448

0.971

137

1186

B₁

1068

986

0.923

137

1187

B₁

697

673

0.966

137

1188

B₂

3144

3033

0.965

137

1189

B₂

3126

2965

0.948

137

1190

B₂

3054

2900

0.950

137

1191

B₂

1493

1448

0.970

137

1192

B₂

1446

1420

0.982

137

1193

B₂

1392

1397

1.003

137

1194

B₂

1159

1135

0.979

137

1195

B₂

991

986

0.995

137

1196

B₂

566

583

1.030

137

1197

N(CH₃)₃

Trimethylamine

A₁

3081

2953

0.958

138

1198

A₁

2958

2775

0.938

138

1199

A₁

1505

1459

0.969

138

1200

A₁

1485

1444

0.972

138

1201

A₁

1212

1186

0.978

138

1202

A₁

866

828

0.956

138

1203

A₁

368

367

0.996

138

1204

A₂

3121

2977

0.954

138

1205

A₂

1490

1453

0.975

138

1206

A₂

1070

1046

0.978

138

1207

A₂

214

255

1.191

138

1208

3124

2981

0.954

138

1209

3078

2953

0.959

138

1210

2951

2776

0.941

138

1211

1515

1471

0.971

138

1212

1484

1444

0.973

138

1213

1440

1409

0.978

138

1214

1324

1275

0.963

138

1215

1123

1103

0.983

138

1216

1079

1043

0.967

138

1217

427

424

0.991

138

1218

262

281

1.074

138

1219

CH₃CH(CH₃)CH₃

Isobutane

A₁

3113

2965

0.952

139

1220

A₁

3043

2904

0.954

139

1221

A₁

3033

2880

0.950

139

1222

A₁

1513

1477

0.976

139

1223

A₁

1429

1394

0.976

139

1224

A₁

1214

1177

0.970

139

1225

A₁

819

797

0.973

139

1226

A₁

437

426

0.975

139

1227

A₂

3118

139

1228

A₂

1483

139

1229

A₂

955

139

1230

A₂

181

198

1.095

139

1231

3121

2962

0.949

139

1232

3105

2951

0.950

139

1233

3037

2887

0.951

139

1234

1510

1468

0.972

139

1235

1487

1459

0.981

139

1236

1402

1371

0.978

139

1237

1361

1330

0.977

139

1238

1202

1166

0.970

139

1239

987

961

0.974

139

1240

923

918

0.995

139

1241

364

367

1.009

139

1242

249

280

1.123

139

1243

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.

800

700

600

500

400

300

200

100

0.70

0.75

0.80

0.85

0.90

0.95

1.00

1.05

1.10

1.15

1.20

1.25

1.30

1.35

Ratio of experimental frequency to calculated frequency

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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