III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/6-31+G**

Scale factor	How many		Source
	Molecules	Vibrations
0.945 ± 0.025	161	900	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	3021	2782	0.921	1	1
		2	A1	1799	1746	0.970	1	2
		3	A1	1571	1500	0.955	1	3
		4	B1	1207	1167	0.967	1	4
		5	B2	3096	2843	0.918	1	5
		6	B2	1286	1249	0.971	1	6
CCl4	Carbon tetrachloride	1	A1	474	459	0.967	2	7
		2	E	224	217	0.968	2	8
		3	T2	831	776	0.934	2	9
		4	T2	330	314	0.952	2	10
HCOOH	Formic acid	1	A'	3821	3570	0.934	3	11
		2	A'	3179	2943	0.926	3	12
		3	A'	1828	1770	0.968	3	13
		4	A'	1436	1387	0.966	3	14
		5	A'	1322	1229	0.930	3	15
		6	A'	1150	1105	0.961	3	16
		7	A'	627	625	0.997	3	17
		8	A"	1064	1033	0.971	3	18
		9	A"	669	638	0.953	3	19
CH3OH	Methyl alcohol	1	A'	3907	3681	0.942	4	20
		2	A'	3211	3000	0.934	4	21
		3	A'	3079	2844	0.924	4	22
		4	A'	1559	1477	0.947	4	23
		5	A'	1524	1455	0.955	4	24
		6	A'	1389	1345	0.968	4	25
		7	A'	1090	1060	0.972	4	26
		8	A'	1070	1033	0.965	4	27
		9	A"	3144	2960	0.941	4	28
		10	A"	1546	1477	0.955	4	29
		11	A"	1199	1165	0.972	4	30
		12	A"	319	200	0.626	4	31
CH4	Methane	1	A1	3093	2917	0.943	5	32
		2	E	1593	1534	0.963	5	33
		3	T2	3221	3019	0.937	5	34
		4	T2	1396	1306	0.936	5	35
C2H6	Ethane	1	A1g	3098	2896	0.935	6	36
		2	A1g	1482	1388	0.937	6	37
		3	A1g	1033	995	0.963	6	38
		4	A1u	325	289	0.888	6	39
		5	A2u	3094	2915	0.942	6	40
		6	A2u	1454	1370	0.942	6	41
		7	Eg	3162	2969	0.939	6	42
		8	Eg	1545	1468	0.950	6	43
		9	Eg	1259	1190	0.945	6	44
		10	Eu	3183	2974	0.934	6	45
		11	Eu	1549	1460	0.943	6	46
		12	Eu	840	822	0.979	6	47
C2H4	Ethylene	1	Ag	3225	3026	0.938	7	48
		2	Ag	1717	1623	0.945	7	49
		3	Ag	1400	1342	0.959	7	50
		4	Au	1054	1023	0.971	7	51
		5	B1u	3207	2989	0.932	7	52
		6	B1u	1517	1444	0.952	7	53
		7	B2g	921	940	1.020	7	54
		8	B2u	3317	3105	0.936	7	55
		9	B2u	847	826	0.975	7	56
		10	B3g	3292	3086	0.937	7	57
		11	B3g	1265	1217	0.962	7	58
		12	B3u	978	949	0.970	7	59
C2H2	Acetylene	1	Σg	3562	3374	0.947	8	60
		2	Σg	2038	1974	0.969	8	61
		3	Σu	3468	3289	0.948	8	62
		4	Πg	469	612	1.306	8	63
		5	Πu	744	730	0.981	8	64
CH3Cl	Methyl chloride	1	A1	3140	2966	0.945	9	65
		2	A1	1454	1355	0.932	9	66
		3	A1	762	732	0.961	9	67
		4	E	3247	3042	0.937	9	68
		5	E	1524	1455	0.954	9	69
		6	E	1068	1015	0.950	9	70
CH3NH2	methyl amine	1	A'	3575	3361	0.940	10	71
		2	A'	3147	2961	0.941	10	72
		3	A'	3057	2820	0.922	10	73
		4	A'	1713	1623	0.948	10	74
		5	A'	1547	1473	0.952	10	75
		6	A'	1505	1430	0.950	10	76
		7	A'	1206	1130	0.937	10	77
		8	A'	1089	1044	0.959	10	78
		9	A'	879	780	0.888	10	79
		10	A"	3670	3427	0.934	10	80
		11	A"	3189	2985	0.936	10	81
		12	A"	1565	1485	0.949	10	82
		13	A"	1381	1335	0.967	10	83
		14	A"	988	1195	1.209	10	84
		15	A"	324	268	0.828	10	85
HCN	Hydrogen cyanide	1	Σ	3503	3312	0.945	11	86
		2	Σ	2158	2089	0.968	11	87
		3	Π	702	712	1.015	11	88
CH3SH	Methanethiol	1	A'	3219	3000	0.932	12	89
		2	A'	3121	2931	0.939	12	90
		3	A'	2773	2597	0.937	12	91
		4	A'	1528	1475	0.965	12	92
		5	A'	1434	1335	0.931	12	93
		6	A'	1142	1074	0.940	12	94
		7	A'	831	803	0.966	12	95
		8	A'	743	708	0.953	12	96
		9	A"	3214	3000	0.933	12	97
		10	A"	1507	1430	0.949	12	98
		11	A"	1015	976	0.962	12	99
C3H8	Propane	1	A1	3171	2977	0.939	13	100
		2	A1	3091	2962	0.958	13	101
		3	A1	3087	2887	0.935	13	102
		4	A1	1558	1476	0.948	13	103
		5	A1	1538	1462	0.950	13	104
		6	A1	1472	1392	0.946	13	105
		7	A1	1213	1158	0.955	13	106
		8	A1	902	869	0.963	13	107
		9	A1	375	369	0.985	13	108
		10	A2	3160	2967	0.939	13	109
		11	A2	1536	1451	0.945	13	110
		12	A2	1344	1278	0.951	13	111
		13	A2	929	940	1.012	13	112
		14	A2	225	216	0.960	13	113
		15	B1	3169	2973	0.938	13	114
		16	B1	3124	2968	0.950	13	115
		17	B1	1552	1472	0.949	13	116
		18	B1	1254	1192	0.950	13	117
		19	B1	767	748	0.976	13	118
		20	B1	283	268	0.947	13	119
		21	B2	3169	2968	0.937	13	120
		22	B2	3085	2887	0.936	13	121
		23	B2	1542	1464	0.950	13	122
		24	B2	1460	1378	0.944	13	123
		25	B2	1411	1338	0.948	13	124
		26	B2	1097	1054	0.961	13	125
		27	B2	953	922	0.967	13	126
CH3CCH	propyne	1	A1	3517	3334	0.948	14	127
		2	A1	3107	2918	0.939	14	128
		3	A1	2218	2124	0.958	14	129
		4	A1	1464	1382	0.944	14	130
		5	A1	948	931	0.982	14	131
		6	E	3188	3008	0.943	14	132
		7	E	1528	1452	0.950	14	133
		8	E	1079	1053	0.976	14	134
		9	E	571	633	1.108	14	135
		10	E	265	328	1.237	14	136
CH3CH2Cl	Ethyl chloride	1	A'	3185	2967	0.932	15	137
		2	A'	3153	2946	0.934	15	138
		3	A'	3103	2881	0.928	15	139
		4	A'	1545	1463	0.947	15	140
		5	A'	1537	1448	0.942	15	141
		6	A'	1468	1385	0.943	15	142
		7	A'	1383	1289	0.932	15	143
		8	A'	1122	1081	0.964	15	144
		9	A'	1020	974	0.955	15	145
		10	A'	705	677	0.960	15	146
		11	A'	340	336	0.987	15	147
		12	A"	3220	3014	0.936	15	148
		13	A"	3195	2986	0.935	15	149
		14	A"	1530	1448	0.946	15	150
		15	A"	1310	1251	0.955	15	151
		16	A"	1122	974	0.868	15	152
		17	A"	807	786	0.974	15	153
		18	A"	273	251	0.920	15	154
CH2CHCl	Ethene, chloro-	1	A'	3332	3121	0.937	16	155
		2	A'	3288	3086	0.938	16	156
		3	A'	3231	3030	0.938	16	157
		4	A'	1698	1608	0.947	16	158
		5	A'	1449	1368	0.944	16	159
		6	A'	1347	1279	0.950	16	160
		7	A'	1075	1030	0.958	16	161
		8	A'	745	720	0.966	16	162
		9	A'	405	395	0.976	16	163
		10	A"	981	941	0.959	16	164
		11	A"	906	896	0.989	16	165
		12	A"	626	620	0.990	16	166
CH2CHF	Ethene, fluoro-	1	A'	3350	3115	0.930	17	167
		2	A'	3299	3080	0.934	17	168
		3	A'	3245	3052	0.940	17	169
		4	A'	1738	1654	0.951	17	170
		5	A'	1450	1380	0.951	17	171
		6	A'	1354	1306	0.964	17	172
		7	A'	1175	1156	0.984	17	173
		8	A'	946	929	0.982	17	174
		9	A'	482	483	1.002	17	175
		10	A"	954	940	0.986	17	176
		11	A"	868	863	0.995	17	177
		12	A"	717	711	0.992	17	178
CH3CH2NH2	Ethylamine	1	A'	3557	3345	0.940	18	179
		2	A'	3165	2985	0.943	18	180
		3	A'	3105	2840	0.915	18	181
		4	A'	3082	2860	0.928	18	182
		5	A'	1709	1622	0.949	18	183
		6	A'	1551	1487	0.959	18	184
		7	A'	1534	1465	0.955	18	185
		8	A'	1461	1378	0.943	18	186
		9	A'	1422	1397	0.982	18	187
		10	A'	1178	1016	0.862	18	188
		11	A'	1108	1086	0.980	18	189
		12	A'	918	892	0.972	18	190
		13	A'	882	773	0.876	18	191
		14	A'	409	403	0.986	18	192
		15	A"	3652	3412	0.934	18	193
		16	A"	3171	2924	0.922	18	194
		17	A"	3144	2906	0.924	18	195
		18	A"	1540	1455	0.945	18	196
		19	A"	1415	1238	0.875	18	197
		20	A"	1307	1293	0.990	18	198
		21	A"	1025	1117	1.090	18	199
		22	A"	792	816	1.030	18	200
		23	A"	296	259	0.874	18	201
		24	A"	256	218	0.852	18	202
CH3CN	Acetonitrile	1	A1	3126	2954	0.945	19	203
		2	A1	2344	2267	0.967	19	204
		3	A1	1461	1385	0.948	19	205
		4	A1	935	920	0.984	19	206
		5	E	3218	3009	0.935	19	207
		6	E	1524	1448	0.950	19	208
		7	E	1086	1041	0.959	19	209
		8	E	343	362	1.054	19	210
CH3CHO	Acetaldehyde	1	A'	3222	3014	0.935	20	211
		2	A'	3097	2923	0.944	20	212
		3	A'	3009	2716	0.903	20	213
		4	A'	1807	1743	0.964	20	214
		5	A'	1513	1433	0.947	20	215
		6	A'	1458	1395	0.957	20	216
		7	A'	1433	1352	0.944	20	217
		8	A'	1162	1114	0.959	20	218
		9	A'	918	867	0.944	20	219
		10	A'	514	509	0.990	20	220
		11	A"	3171	2964	0.935	20	221
		12	A"	1516	1431	0.944	20	222
		13	A"	1158	1102	0.952	20	223
		14	A"	794	764	0.962	20	224
		15	A"	137	150	1.097	20	225
CH3CH2SH	ethanethiol	1	A'	3183	2966	0.932	21	226
		2	A'	3127	2872	0.919	21	227
		3	A'	3101	2872	0.926	21	228
		4	A'	2770	2580	0.932	21	229
		5	A'	1547	1453	0.939	21	230
		6	A'	1538	1453	0.945	21	231
		7	A'	1468	1385	0.944	21	232
		8	A'	1367	1309	0.957	21	233
		9	A'	1148	1097	0.955	21	234
		10	A'	1028	978	0.951	21	235
		11	A'	901	870	0.965	21	236
		12	A'	703	660	0.939	21	237
		13	A'	312	332	1.063	21	238
		14	A"	3194	2966	0.929	21	239
		15	A"	3172	2930	0.924	21	240
		16	A"	1534	1453	0.947	21	241
		17	A"	1301	1269	0.975	21	242
		18	A"	1084	1049	0.967	21	243
		19	A"	811	745	0.919	21	244
CH2Cl2	Methylene chloride	1	A1	3191	2999	0.940	22	245
		2	A1	1513	1467	0.970	22	246
		3	A1	738	717	0.972	22	247
		4	A1	295	282	0.958	22	248
		5	A2	1219	1153	0.946	22	249
		6	B1	3270	3040	0.930	22	250
		7	B1	942	898	0.954	22	251
		8	B2	1365	1268	0.929	22	252
		9	B2	802	758	0.946	22	253
CH2F2	Methane, difluoro-	1	A1	3164	2948	0.932	23	254
		2	A1	1581	1508	0.954	23	255
		3	A1	1119	1111	0.993	23	256
		4	A1	518	529	1.021	23	257
		5	A2	1294	1262	0.975	23	258
		6	B1	3252	3014	0.927	23	259
		7	B1	1197	1178	0.984	23	260
		8	B2	1485	1435	0.966	23	261
		9	B2	1113	1090	0.979	23	262
HNCO	Isocyanic acid	1	A'	3766	3538	0.940	24	263
		2	A'	2306	2269	0.984	24	264
		3	A'	1319	1327	1.006	24	265
		4	A'	794	777	0.978	24	266
		5	A'	559	577	1.033	24	267
		6	A"	606	656	1.083	24	268
CS2	Carbon disulfide	1	Σg	677	658	0.973	25	269
		2	Σu	1548	1535	0.992	25	270
		3	Πu	386	397	1.028	25	271
CH3SCH3	Dimethyl sulfide	1	A1	3207	2998	0.935	26	272
		2	A1	3099	2930	0.946	26	273
		3	A1	1531	1444	0.943	26	274
		4	A1	1439	1331	0.925	26	275
		5	A1	1090	973	0.893	26	276
		6	A1	726	695	0.957	26	277
		7	A1	279	282	1.011	26	278
		8	A2	3189	2952	0.926	26	279
		9	A2	1497	1420	0.949	26	280
		10	A2	988	919	0.931	26	281
		12	B1	3182	2970	0.933	26	282
		13	B1	1503	1439	0.957	26	283
		14	B1	1027	973	0.948	26	284
		15	B1	184	182	0.990	26	285
		16	B2	3207	2998	0.935	26	286
		17	B2	3101	2930	0.945	26	287
		18	B2	1523	1444	0.948	26	288
		19	B2	1414	1315	0.930	26	289
		20	B2	951	903	0.950	26	290
		21	B2	781	743	0.951	26	291
C3H6	Cyclopropane	1	A1'	3215	3038	0.945	27	292
		2	A1'	1581	1479	0.936	27	293
		3	A1'	1245	1188	0.954	27	294
		4	A1"	1195	1126	0.942	27	295
		5	A2'	1128	1070	0.949	27	296
		6	A2"	3306	3103	0.938	27	297
		7	A2"	880	854	0.970	27	298
		8	E'	3203	3025	0.944	27	299
		9	E'	1523	1438	0.944	27	300
		10	E'	1118	1029	0.921	27	301
		11	E'	913	866	0.948	27	302
		12	E"	3287	3082	0.938	27	303
		13	E"	1250	1188	0.951	27	304
		14	E"	771	739	0.959	27	305
C2H4O	Ethylene oxide	1	A1	3183	3006	0.944	28	306
		2	A1	1591	1498	0.941	28	307
		3	A1	1324	1271	0.960	28	308
		4	A1	1195	1120	0.937	28	309
		5	A1	910	877	0.964	28	310
		6	A2	3264	3063	0.938	28	311
		7	A2	1208	1300	1.077	28	312
		8	A2	1069	860	0.805	28	313
		9	B1	3278	3065	0.935	28	314
		10	B1	1186	1142	0.963	28	315
		11	B1	838	822	0.981	28	316
		12	B2	3174	3006	0.947	28	317
		13	B2	1553	1472	0.948	28	318
		14	B2	1189	1151	0.968	28	319
		15	B2	863	892	1.033	28	320
CH3COOCH3	methyl acetate	1	A'	3245	3035	0.935	29	321
		2	A'	3240	3031	0.935	29	322
		3	A'	3126	2966	0.949	29	323
		4	A'	3122	2964	0.949	29	324
		5	A'	1821	1771	0.972	29	325
		6	A'	1547	1460	0.944	29	326
		7	A'	1523	1440	0.945	29	327
		8	A'	1513	1430	0.945	29	328
		9	A'	1452	1375	0.947	29	329
		10	A'	1318	1248	0.947	29	330
		11	A'	1236	1159	0.938	29	331
		12	A'	1108	1060	0.957	29	332
		13	A'	1013	980	0.967	29	333
		14	A'	872	844	0.968	29	334
		15	A'	649	639	0.984	29	335
		16	A'	428	429	1.001	29	336
		17	A'	289	303	1.049	29	337
		18	A"	3217	3005	0.934	29	338
		19	A"	3203	2994	0.935	29	339
		20	A"	1532	1460	0.953	29	340
		21	A"	1522	1430	0.940	29	341
		22	A"	1198	1187	0.991	29	342
		23	A"	1090	1036	0.951	29	343
		24	A"	607	607	1.000	29	344
		25	A"	176	187	1.063	29	345
		26	A"	149	136	0.915	29	346
		27	A"	47	110	2.320	29	347
CH2CHCH3	Propene	1	A'	3300	3090	0.936	30	348
		2	A'	3215	3013	0.937	30	349
		3	A'	3205	2991	0.933	30	350
		4	A'	3178	2954	0.930	30	351
		5	A'	3088	2871	0.930	30	352
		6	A'	1739	1650	0.949	30	353
		7	A'	1544	1470	0.952	30	354
		8	A'	1497	1420	0.949	30	355
		9	A'	1457	1378	0.946	30	356
		10	A'	1350	1297	0.960	30	357
		11	A'	1220	1171	0.960	30	358
		12	A'	969	963	0.994	30	359
		13	A'	948	920	0.971	30	360
		14	A'	428	428	1.000	30	361
		15	A"	3155	2954	0.936	30	362
		16	A"	1523	1443	0.947	30	363
		17	A"	1092	1045	0.957	30	364
		18	A"	1021	991	0.970	30	365
		19	A"	919	912	0.992	30	366
		20	A"	583	578	0.992	30	367
		21	A"	190	174	0.917	30	368
CH3OCH3	Dimethyl ether	1	A1	3207	2996	0.934	31	369
		2	A1	3058	2817	0.921	31	370
		3	A1	1563	1464	0.937	31	371
		4	A1	1531	1452	0.948	31	372
		5	A1	1296	1244	0.960	31	373
		6	A1	960	928	0.966	31	374
		7	A1	420	418	0.994	31	375
		8	A2	3115	2952	0.948	31	376
		9	A2	1530	1464	0.957	31	377
		10	A2	1183	1150	0.972	31	378
		11	A2	200	203	1.014	31	379
		12	B1	3110	2925	0.940	31	380
		13	B1	1540	1464	0.950	31	381
		14	B1	1217	1179	0.969	31	382
		15	B1	254	242	0.953	31	383
		16	B2	3206	2996	0.934	31	384
		17	B2	3048	2817	0.924	31	385
		18	B2	1550	1464	0.945	31	386
		19	B2	1500	1452	0.968	31	387
		20	B2	1230	1227	0.998	31	388
		21	B2	1141	1102	0.965	31	389
CO2	Carbon dioxide	1	Σg	1352	1333	0.986	32	390
		2	Σu	2386	2349	0.984	32	391
		3	Πu	651	667	1.025	32	392
C5H8	Cyclopentene	1	A'	3272	3066	0.937	33	393
		2	A'	3166	2958	0.934	33	394
		3	A'	3137	2916	0.930	33	395
		4	A'	3108	2902	0.934	33	396
		5	A'	3078	2852	0.927	33	397
		6	A'	1701	1616	0.950	33	398
		7	A'	1557	1467	0.942	33	399
		8	A'	1530	1449	0.947	33	400
		9	A'	1376	1302	0.946	33	401
		10	A'	1260	1284	1.019	33	402
		11	A'	1154	1213	1.051	33	403
		12	A'	1099	1048	0.953	33	404
		13	A'	997	964	0.967	33	405
		14	A'	931	962	1.033	33	406
		15	A'	851	904	1.062	33	407
		16	A'	720	692	0.961	33	408
		17	A'	610	603	0.988	33	409
		18	A'	173	254	1.466	33	410
		19	A"	3247	3039	0.936	33	411
		20	A"	3134	2967	0.947	33	412
		21	A"	3079	2927	0.950	33	413
		22	A"	1540	1467	0.953	33	414
		23	A"	1419	1432	1.009	33	415
		24	A"	1365	1356	0.993	33	416
		25	A"	1342	1302	0.970	33	417
		26	A"	1251	1297	1.036	33	418
		27	A"	1169	1207	1.033	33	419
		28	A"	1069	1113	1.042	33	420
		29	A"	960	1082	1.127	33	421
		30	A"	941	937	0.996	33	422
		31	A"	916	800	0.874	33	423
		32	A"	785	702	0.895	33	424
		33	A"	392	387	0.988	33	425
C2H5N	Aziridine	1	A'	3580	3338	0.932	34	426
		2	A'	3289	3079	0.936	34	427
		3	A'	3196	3015	0.943	34	428
		4	A'	1581	1482	0.937	34	429
		5	A'	1314	1237	0.941	34	430
		6	A'	1274	1211	0.950	34	431
		7	A'	1162	1090	0.938	34	432
		8	A'	1025	998	0.973	34	433
		9	A'	899	856	0.953	34	434
		10	A'	799	773	0.968	34	435
		11	A"	3277	3079	0.939	34	436
		12	A"	3188	3015	0.946	34	437
		13	A"	1547	1463	0.946	34	438
		14	A"	1304	1268	0.972	34	439
		15	A"	1190	1131	0.950	34	440
		16	A"	1152	1095	0.951	34	441
		17	A"	942	904	0.960	34	442
		18	A"	888	817	0.920	34	443
C4H4N2	Pyrazine	1	Ag	3266	3055	0.935	35	444
		2	Ag	1669	1580	0.947	35	445
		3	Ag	1280	1233	0.964	35	446
		4	Ag	1049	1016	0.968	35	447
		5	Ag	612	602	0.984	35	448
		6	Au	963	960	0.996	35	449
		7	Au	343	350	1.021	35	450
		8	B1g	944	927	0.982	35	451
		9	B1u	3247	3012	0.928	35	452
		10	B1u	1548	1483	0.958	35	453
		11	B1u	1180	1130	0.958	35	454
		12	B1u	1043	1018	0.976	35	455
		13	B2g	936	983	1.050	35	456
		14	B2g	707	756	1.069	35	457
		15	B2u	3262	3069	0.941	35	458
		16	B2u	1469	1411	0.960	35	459
		17	B2u	1156	1149	0.994	35	460
		18	B2u	1111	1063	0.957	35	461
		19	B3g	3246	3040	0.936	35	462
		20	B3g	1617	1525	0.943	35	463
		21	B3g	1400	1346	0.962	35	464
		22	B3g	720	704	0.978	35	465
		23	B3u	802	785	0.978	35	466
		24	B3u	421	418	0.993	35	467
N2H4	Hydrazine	1	A	3657	3398	0.929	36	468
		2	A	3546	3329	0.939	36	469
		3	A	1740	1642	0.944	36	470
		4	A	1360	1275	0.938	36	471
		5	A	1142	1076	0.942	36	472
		6	A	880	780	0.887	36	473
		7	A	446	377	0.845	36	474
		8	B	3660	3350	0.915	36	475
		9	B	3537	3314	0.937	36	476
		10	B	1720	1628	0.947	36	477
		11	B	1329	1275	0.959	36	478
		12	B	1033	966	0.935	36	479
CH2CCH2	allene	1	A1	3212	3015	0.939	37	480
		2	A1	1531	1443	0.942	37	481
		3	A1	1102	1073	0.973	37	482
		4	B1	885	865	0.977	37	483
		5	B2	3211	3007	0.937	37	484
		6	B2	2049	1957	0.955	37	485
		7	B2	1480	1398	0.945	37	486
		8	E	3299	3086	0.935	37	487
		9	E	1047	999	0.955	37	488
		10	E	874	841	0.962	37	489
		11	E	343	355	1.034	37	490
CH2CO	Ketene	1	A1	3269	3070	0.939	38	491
		2	A1	2192	2152	0.981	38	492
		3	A1	1462	1388	0.949	38	493
		4	A1	1170	1118	0.955	38	494
		5	B1	599	588	0.981	38	495
		6	B1	483	528	1.094	38	496
		7	B2	3379	3166	0.937	38	497
		8	B2	1023	977	0.955	38	498
		9	B2	438	433	0.990	38	499
OCS	Carbonyl sulfide	1	Σ	2088	2062	0.988	39	500
		2	Σ	875	859	0.981	39	501
		3	Π	488	520	1.065	39	502
ClCN	chlorocyanogen	1	Σ	2299	2216	0.964	40	503
		2	Σ	746	744	0.997	40	504
		3	Π	341	378	1.108	40	505
C5H6	1,3-Cyclopentadiene	1	A1	3299	3091	0.937	41	506
		2	A1	3275	3075	0.939	41	507
		3	A1	3090	2886	0.934	41	508
		4	A1	1605	1500	0.935	41	509
		5	A1	1481	1378	0.931	41	510
		6	A1	1441	1365	0.947	41	511
		7	A1	1156	1106	0.957	41	512
		8	A1	1030	994	0.965	41	513
		9	A1	947	915	0.966	41	514
		10	A1	816	802	0.983	41	515
		11	A2	1142	1100	0.963	41	516
		12	A2	905	941	1.040	41	517
		13	A2	711	700	0.985	41	518
		14	A2	499	516	1.034	41	519
		15	B1	3129	2900	0.927	41	520
		16	B1	955	925	0.968	41	521
		17	B1	934	891	0.954	41	522
		18	B1	678	664	0.979	41	523
		19	B1	338	350	1.035	41	524
		20	B2	3291	3105	0.943	41	525
		21	B2	3266	3043	0.932	41	526
		22	B2	1672	1580	0.945	41	527
		23	B2	1358	1292	0.951	41	528
		24	B2	1316	1239	0.941	41	529
		25	B2	1141	1090	0.956	41	530
		26	B2	996	959	0.963	41	531
		27	B2	820	805	0.981	41	532
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3221	3033	0.942	42	533
		2	A1	3202	2965	0.926	42	534
		3	A1	3093	2878	0.930	42	535
		4	A1	1764	1669	0.946	42	536
		5	A1	1547	1448	0.936	42	537
		6	A1	1470	1397	0.950	42	538
		7	A1	1320	1261	0.955	42	539
		8	A1	1053	986	0.937	42	540
		9	A1	887	880	0.992	42	541
		10	A1	299	290	0.971	42	542
		11	A2	3151	2988	0.948	42	543
		12	A2	1523	1464	0.961	42	544
		13	A2	1073	1037	0.966	42	545
		14	A2	993	880	0.886	42	546
		15	A2	373	396	1.063	42	547
		17	B1	3151	2965	0.941	42	548
		18	B1	1530	1448	0.946	42	549
		19	B1	1092	986	0.903	42	550
		20	B1	701	673	0.961	42	551
		22	B2	3199	3033	0.948	42	552
		23	B2	3184	2965	0.931	42	553
		24	B2	3090	2900	0.939	42	554
		25	B2	1537	1448	0.942	42	555
		26	B2	1484	1420	0.957	42	556
		27	B2	1432	1397	0.976	42	557
		28	B2	1183	1135	0.959	42	558
		29	B2	1005	986	0.981	42	559
		30	B2	570	583	1.022	42	560
C5H8	1,4-Pentadiene	1	A	3299	3080	0.934	43	561
		2	A	3215	3012	0.937	43	562
		3	A	3203	3012	0.940	43	563
		4	A	3082	2900	0.941	43	564
		5	A	1737	1644	0.946	43	565
		6	A	1524	1433	0.940	43	566
		7	A	1490	1413	0.948	43	567
		8	A	1345	1295	0.963	43	568
		9	A	1287	1263	0.981	43	569
		10	A	1105	1120	1.013	43	570
		11	A	1023	995	0.973	43	571
		12	A	933	918	0.984	43	572
		13	A	931	876	0.941	43	573
		14	A	678	562	0.829	43	574
		15	A	376	421	1.119	43	575
		16	A	300	137	0.457	43	576
		17	A	88	102	1.156	43	577
		18	B	3299	3080	0.934	43	578
		19	B	3215	3012	0.937	43	579
		20	B	3204	3012	0.940	43	580
		21	B	3130	2982	0.953	43	581
		22	B	1729	1640	0.948	43	582
		23	B	1497	1413	0.944	43	583
		24	B	1358	1314	0.968	43	584
		25	B	1334	1280	0.959	43	585
		26	B	1201	1060	0.883	43	586
		27	B	1027	995	0.969	43	587
		28	B	994	995	1.001	43	588
		29	B	931	920	0.988	43	589
		30	B	916	760	0.830	43	590
		31	B	608	721	1.185	43	591
		32	B	455	421	0.925	43	592
		33	B	96	331	3.433	43	593
CH3F	Methyl fluoride	1	A1	3120	2930	0.939	44	594
		2	A1	1523	1464	0.961	44	595
		3	A1	1056	1049	0.993	44	596
		4	E	3223	3006	0.933	44	597
		5	E	1546	1467	0.949	44	598
		6	E	1213	1182	0.974	44	599
CH3PH2	Methyl phosphine	1	A'	3206	3000	0.936	45	600
		2	A'	3109	2938	0.945	45	601
		3	A'	2457	2297	0.935	45	602
		4	A'	1506	1450	0.963	45	603
		5	A'	1397	1238	0.886	45	604
		6	A'	1147	1086	0.947	45	605
		7	A'	1030	977	0.949	45	606
		8	A'	761	740	0.972	45	607
		9	A'	704	677	0.962	45	608
		10	A"	3197	2992	0.936	45	609
		11	A"	2466	2312	0.937	45	610
		12	A"	1515	1450	0.957	45	611
		13	A"	1066	1017	0.954	45	612
		15	A"	239	207	0.866	45	613
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3194	3011	0.943	46	614
		2	Ag	3174	2954	0.931	46	615
		3	Ag	3086	2874	0.931	46	616
		4	Ag	1773	1680	0.947	46	617
		5	Ag	1541	1457	0.945	46	618
		6	Ag	1465	1385	0.945	46	619
		7	Ag	1359	1309	0.963	46	620
		8	Ag	1198	1146	0.956	46	621
		9	Ag	897	866	0.966	46	622
		10	Ag	505	501	0.992	46	623
		11	Au	3150	2960	0.940	46	624
		12	Au	1522	1449	0.952	46	625
		13	Au	1096	1057	0.964	46	626
		14	Au	998	964	0.966	46	627
		15	Au	244	224	0.916	46	628
		17	Bg	3151	2954	0.938	46	629
		18	Bg	1523	1457	0.957	46	630
		19	Bg	1081	1039	0.961	46	631
		20	Bg	743	750	1.009	46	632
		22	Bu	3200	3021	0.944	46	633
		23	Bu	3172	2960	0.933	46	634
		24	Bu	3085	2899	0.940	46	635
		25	Bu	1546	1449	0.937	46	636
		26	Bu	1464	1393	0.951	46	637
		27	Bu	1365	1311	0.961	46	638
		28	Bu	1108	1072	0.968	46	639
		29	Bu	1012	987	0.976	46	640
		30	Bu	284	261	0.918	46	641
CO	Carbon monoxide	1	Σ	2162	2170	1.004	47	642
		1	Σ	2162	1743	0.806	47	643
H2CS	Thioformaldehyde	1	A1	3162	2971	0.940	48	644
		2	A1	1563	1456	0.931	48	645
		3	A1	1083	1059	0.978	48	646
		4	B1	1037	990	0.954	48	647
		5	B2	3253	3025	0.930	48	648
		6	B2	1046	991	0.947	48	649
BeO	beryllium oxide	1	Σ	1381	1457	1.055	49	650
MgO	magnesium oxide	1	Σ	698	785	1.124	50	651
NaOH	sodium hydroxide	1	Σ	4010	3637	0.907	51	652
		2	Σ	548	540	0.986	51	653
		3	Π	310	300	0.967	51	654
H2	Hydrogen diatomic	1	Σg	4504	4401	0.977	52	655
Si2H6	disilane	1	A1g	2289	2152	0.940	53	656
		2	A1g	968	909	0.939	53	657
		3	A1g	453	434	0.959	53	658
		4	A1u	141	131	0.928	53	659
		5	A2u	2277	2154	0.946	53	660
		6	A2u	891	844	0.947	53	661
		7	Eg	2290	2155	0.941	53	662
		8	Eg	970	929	0.958	53	663
		9	Eg	657	625	0.952	53	664
		10	Eu	2298	2179	0.948	53	665
		11	Eu	986	940	0.953	53	666
		12	Eu	383	379	0.989	53	667
CH2NH	Methanimine	1	A'	3509	3263	0.930	54	668
		2	A'	3241	3024	0.933	54	669
		3	A'	3129	2914	0.931	54	670
		4	A'	1719	1638	0.953	54	671
		5	A'	1520	1452	0.955	54	672
		6	A'	1405	1344	0.957	54	673
		7	A'	1089	1058	0.971	54	674
		8	A"	1174	1127	0.960	54	675
		9	A"	1096	1061	0.967	54	676
CN	Cyano radical	1	Σ	2166	2069	0.955	55	677
CF2	Difluoromethylene	1	A1	1217	1225	1.006	56	678
		1	A1	1137	1225	1.077	56	679
		2	A1	651	667	1.024	56	680
		2	A1	503	667	1.327	56	681
		3	B2	1115	1114	1.000	56	682
		3	B2	1314	1114	0.848	56	683
HCO	Formyl radical	1	A'	2805	2434	0.868	57	684
		2	A'	1878	1868	0.995	57	685
		3	A'	1152	1081	0.938	57	686
ClNO	Nitrosyl chloride	1	A'	1807	1800	0.996	58	687
		2	A'	623	596	0.957	58	688
		3	A'	344	332	0.965	58	689
C3H4	cyclopropene	1	A1	3377	3158	0.935	59	690
		2	A1	3131	2909	0.929	59	691
		3	A1	1735	1653	0.953	59	692
		4	A1	1573	1483	0.943	59	693
		5	A1	1193	1110	0.931	59	694
		6	A1	952	905	0.951	59	695
		7	A2	1037	996	0.960	59	696
		8	A2	811	820	1.011	59	697
		9	B1	3202	2995	0.935	59	698
		10	B1	1137	1088	0.957	59	699
		11	B1	563	569	1.012	59	700
		12	B2	3332	3124	0.937	59	701
		13	B2	1114	1043	0.936	59	702
		14	B2	1074	1011	0.941	59	703
		15	B2	808	769	0.951	59	704
C3H3	Propargyl radical	1	A1	3511	3322	0.946	60	705
		6	B1	641	687	1.073	60	706
		7	B1	411	490	1.193	60	707
CS	carbon monosulfide	1	Σ	1284	1285	1.001	61	708
HO2	Hydroperoxy radical	1	A'	3707	3436	0.927	62	709
		2	A'	1429	1392	0.974	62	710
		3	A'	1080	1098	1.017	62	711
CH	Methylidyne	1	Σ	2889	2861	0.990	63	712
		1	Σ	3211	2861	0.891	63	713
		1	Σ	2889	3145	1.089	63	714
		1	Σ	3211	3145	0.979	63	715
		1	Σ	2889	2931	1.015	63	716
		1	Σ	3211	2931	0.913	63	717
OH	Hydroxyl radical	1	Σ	3763	3738	0.993	64	718
NF2	Difluoroamino radical	1	A1	1068	1075	1.007	65	719
		2	A1	557	573	1.029	65	720
		3	B2	962	942	0.980	65	721
CF	Fluoromethylidyne	1	Σ	1252	1308	1.045	66	722
CCl	carbon monochloride	1	Σ	872	877	1.006	67	723
HCP	HCP	1	Σ	3419	3217	0.941	68	724
		2	Σ	1306	1278	0.979	68	725
		3	Π	676	674	0.997	68	726
SO2	Sulfur dioxide	1	A1	1138	1151	1.011	69	727
		2	A1	505	518	1.025	69	728
		3	B2	1327	1362	1.026	69	729
LiCl	lithium chloride	1	Σ	627	643	1.025	70	730
LiH	Lithium Hydride	1	Σ	1374	1405	1.023	71	731
SiO2	silicon dioxide	2	Σu	1418	1416	0.999	72	732
		3	Πu	223	273	1.222	72	733
NaH	sodium hydride	1	Σ	1140	1172	1.028	73	734
HCl	Hydrogen chloride	1	Σ	3062	2991	0.977	74	735
NaCl	Sodium Chloride	1	Σ	362	365	1.007	75	736
HF	Hydrogen fluoride	1	Σ	4132	4138	1.002	76	737
NH3	Ammonia	1	A1	3545	3337	0.941	77	738
		2	A1	1073	950	0.885	77	739
		3	E	3697	3444	0.932	77	740
		4	E	1713	1627	0.950	77	741
NaF	sodium fluoride	1	Σ	515	536	1.040	78	742
MgH2	magnesium dihydride	2	Σu	1621	1572	0.970	79	743
		3	Πu	445	440	0.987	79	744
H2O2	Hydrogen peroxide	1	A	3839	3599	0.937	80	745
		2	A	1460	1402	0.960	80	746
		3	A	917	877	0.956	80	747
		4	A	380	371	0.976	80	748
		5	B	3840	3608	0.940	80	749
		6	B	1314	1266	0.963	80	750
N2	Nitrogen diatomic	1	Σg	2394	2359	0.985	81	751
H2O	Water	1	A1	3876	3657	0.944	82	752
		2	A1	1645	1595	0.970	82	753
		3	B2	4005	3756	0.938	82	754
F2	Fluorine diatomic	1	Σg	941	917	0.974	83	755
Cl2	Chlorine diatomic	1	Σg	518	560	1.080	84	756
H2S	Hydrogen sulfide	1	A1	2777	2615	0.942	85	757
		2	A1	1265	1183	0.935	85	758
		3	B2	2799	2626	0.938	85	759
F2O	Difluorine monoxide	1	A1	950	928	0.977	86	760
		2	A1	458	461	1.007	86	761
		3	B2	894	831	0.930	86	762
AlH3	aluminum trihydride	1	A1'	1972	1900	0.964	87	763
		2	A2"	726	698	0.962	87	764
		3	E'	1984	1883	0.949	87	765
		4	E'	814	783	0.962	87	766
BeH2	beryllium dihydride	2	Σu	2292	2159	0.942	88	767
		3	Πu	717	698	0.973	88	768
LiF	lithium fluoride	1	Σ	874	911	1.042	89	769
FNO	Nitrosyl fluoride	1	A'	1883	1844	0.979	90	770
		2	A'	782	766	0.980	90	771
		3	A'	533	520	0.976	90	772
ClF	Chlorine monofluoride	1	Σ	773	783	1.014	91	773
HOCl	hypochlorous acid	1	A'	3837	3609	0.941	92	774
		2	A'	1271	1239	0.975	92	775
		3	A'	730	724	0.993	92	776
Cl2O	Dichlorine monoxide	1	A1	650	639	0.983	93	777
		2	A1	294	296	1.007	93	778
		3	B2	717	686	0.957	93	779
PH3	Phosphine	1	A1	2469	2323	0.941	94	780
		2	A1	1068	992	0.929	94	781
		3	E	2482	2328	0.938	94	782
		4	E	1162	1118	0.962	94	783
SiH4	Silane	1	A1	2307	2187	0.948	95	784
		2	E	1001	975	0.974	95	785
		3	T2	2316	2191	0.946	95	786
		4	T2	960	914	0.952	95	787
N2O	Nitrous oxide	1	Σ	2326	2224	0.956	96	788
		2	Σ	1275	1285	1.008	96	789
		3	Π	564	589	1.044	96	790
OClO	Chlorine dioxide	1	A1	871	946	1.086	97	791
		2	A1	414	448	1.081	97	792
		3	B2	1026	1110	1.082	97	793
SiO	Silicon monoxide	1	Σ	1194	1242	1.040	98	794
BHCl2	Borane, dichloro-	1	A1	2780	2617	0.941	99	795
		2	A1	760	740	0.973	99	796
		4	B1	820	784	0.957	99	797
		5	B2	1157	1089	0.941	99	798
		6	B2	943	892	0.946	99	799
SiF	silicon monofluoride	1	Σ	816	857	1.051	100	800
MgS	magnesium sulfide	1	Σ	510	529	1.036	101	801
SiN	Silicon nitride	1	Σ	1159	1151	0.993	102	802
C2	Carbon diatomic	1	Σg	1864	1855	0.995	103	803
		1	Σg	1669	1855	1.112	103	804
LiO	lithium oxide	1	Σ	781	815	1.043	104	805
P2	Phosphorus diatomic	1	Σg	787	781	0.992	105	806
BS	boron sulfide	1	Σ	1193	1180	0.989	106	807
AlS	Aluminum sulfide	1	Σ	600	617	1.028	107	808
CP	Carbon monophosphide	1	Σ	1263	1240	0.982	108	809
NaO	sodium monoxide	1	Σ	458	492	1.075	109	810
SiS	silicon monosulfide	1	Σ	744	750	1.008	110	811
BO	boron monoxide	1	Σ	1870	1885	1.008	111	812
Si2	Silicon diatomic	1	Σg	551	511	0.927	112	813
		1	Σg	589	511	0.867	112	814
BH3	boron trihydride	2	A2"	1191	1148	0.964	113	815
		3	E'	2768	2602	0.940	113	816
		4	E'	1253	1197	0.955	113	817
HCF	Fluoromethylene	1	A'	2878	2643	0.918	114	818
		1	A'	3234	2643	0.817	114	819
		2	A'	1452	1403	0.966	114	820
		2	A'	1245	1403	1.127	114	821
		3	A'	1171	1189	1.016	114	822
		3	A'	1142	1189	1.041	114	823
H2S2	HSSH	1	A	2743	2556	0.932	115	824
		2	A	941	882	0.937	115	825
		3	A	518	515	0.994	115	826
		4	A	434	417	0.961	115	827
		5	B	2745	2559	0.932	115	828
		6	B	936	878	0.938	115	829
SiH3Cl	chlorosilane	1	A1	2329	2201	0.945	116	830
		2	A1	997	949	0.951	116	831
		3	A1	559	551	0.985	116	832
		4	E	2342	2195	0.937	116	833
		5	E	988	954	0.966	116	834
		6	E	682	664	0.973	116	835
SiH3F	monofluorosilane	1	A1	2336	2206	0.944	117	836
		2	A1	1025	990	0.966	117	837
		3	A1	854	872	1.021	117	838
		4	E	2346	2196	0.936	117	839
		5	E	1003	956	0.953	117	840
		6	E	732	728	0.994	117	841
SiCl2	Dichlorosilylene	1	A1	528	522	0.987	118	842
		2	A1	206	201	0.975	118	843
		3	B2	525	509	0.970	118	844
AlCl	Aluminum monochloride	1	Σ	489	482	0.985	119	845
AlF	Aluminum monofluoride	1	Σ	770	802	1.042	120	846
BeF	Beryllium monofluoride	1	Σ	1215	1247	1.027	121	847
BeH	beryllium monohydride	1	Σ	2097	2061	0.983	122	848
BeS	beryllium sulfide	1	Σ	999	998	0.999	123	849
BHF2	Difluoroborane	1	A1	2801	2621	0.936	124	850
		2	A1	1149	1164	1.013	124	851
		3	A1	529	542	1.024	124	852
		4	B1	949	924	0.973	124	853
		5	B2	1410	1402	0.994	124	854
PH2	Phosphino radical	1	A1	2439	2310	0.947	125	855
		2	A1	1168	1102	0.943	125	856
SiH3	silyl	1	A1	2276	2136	0.938	126	857
		2	A1	803	728	0.906	126	858
		3	E	2312	2185	0.945	126	859
		4	E	968	922	0.952	126	860
BH	Boron monohydride	1	Σ	2413	2367	0.981	127	861
NH2	Amino radical	1	A1	3418	3219	0.942	128	862
		2	A1	1558	1497	0.961	128	863
		3	B2	3528	3301	0.936	128	864
NH	Imidogen	1	Σ	3308	3283	0.992	129	865
		1	Σ	3373	3283	0.973	129	866
		1	Σ	3308	3314	1.002	129	867
		1	Σ	3373	3314	0.983	129	868
SiH	Silylidyne	1	Σ	2081	2043	0.982	130	869
BeCl	beryllium chloride	1	Σ	877	847	0.965	131	870
HPO	HPO	1	A'	2235	2095	0.937	132	871
		2	A'	1167	1188	1.018	132	872
		3	A'	1024	986	0.962	132	873
SiH2	silicon dihydride	1	A1	2115	1996	0.944	133	874
		1	A1	2253	1996	0.886	133	875
		2	A1	1053	999	0.949	133	876
		2	A1	917	999	1.089	133	877
		3	B2	2117	1993	0.941	133	878
		3	B2	2312	1993	0.862	133	879
SO	Sulfur monoxide	1	Σ	1134	1151	1.015	134	880
		1	Σ	1084	1151	1.062	134	881
SH	Mercapto radical	1	Σ	2745	2696	0.982	135	882
SiCl	Clorosilylidyne	1	Σ	532	536	1.007	136	883
NF	nitrogen fluoride	1	Σ	1094	1141	1.043	137	884
		1	Σ	1120	1141	1.019	137	885
PH	phosphorus monohydride	1	Σ	2397	2364	0.986	138	886
		1	Σ	2420	2364	0.977	138	887
		1	Σ	2397	2415	1.008	138	888
		1	Σ	2420	2415	0.998	138	889
		1	Σ	2397	2403	1.003	138	890
		1	Σ	2420	2403	0.993	138	891
AlH	aluminum monohydride	1	Σ	1718	1682	0.979	139	892
HOF	Hypofluorous acid	1	A'	3800	3537	0.931	140	893
		2	A'	1396	1393	0.998	140	894
		3	A'	928	886	0.955	140	895
HNO	Nitrosyl hydride	1	A'	3033	2684	0.885	141	896
		2	A'	1629	1565	0.961	141	897
		3	A'	1573	1501	0.954	141	898
MgH	magnesium monohydride	1	Σ	1470	1493	1.016	142	899
Li2	Lithium diatomic	1	Σg	340	351	1.033	143	900
BH2	boron dihydride	2	A1	1063	954	0.897	144	901
AlH2	aluminum dihydride	1	A1	1880	1770	0.941	145	902
		2	A1	788	760	0.964	145	903
		3	B2	1919	1807	0.942	145	904
HBS	hydrogen boron sulfide	1	Σ	2892	2736	0.946	146	905
		2	Σ	1192	1172	0.984	146	906
MgF	Magnesium monofluoride	1	Σ	687	712	1.035	147	907
MgCl	magnesium monochloride	1	Σ	463	462	0.998	148	908
ClO	Monochlorine monoxide	1	Σ	805	854	1.061	149	909
SCl	sulfur monochloride	1	Σ	548	575	1.048	150	910
PF	phosphorus monofluoride	1	Σ	808	847	1.048	151	911
		1	Σ	818	847	1.036	151	912
SF	Monosulfur monofluoride	1	Σ	807	838	1.039	152	913
PCl	phosphorus chloride	1	Σ	533	577	1.082	153	914
		1	Σ	553	577	1.043	153	915
PN	Phosphorus mononitride	1	Σ	1351	1337	0.989	154	916
BCl	boron monochloride	1	Σ	865	840	0.972	155	917
HBO	Boron hydride oxide	1	Σ	2947	2850	0.967	156	918
		2	Σ	1830	1826	0.997	156	919
		3	Π	761	756	0.994	156	920
BeOH	beryllium hydroxide	2	A'	1268	1246	0.982	157	921
SSO	Disulfur monoxide	1	A'	1129	1166	1.033	158	922
		2	A'	687	679	0.989	158	923
		3	A'	378	380	1.007	158	924
S2	Sulfur diatomic	1	Σg	720	726	1.008	159	925
		1	Σg	692	726	1.048	159	926
Na2	Sodium diatomic	1	Σg	154	159	1.031	160	927
ClS2	Sulfur chloride	1	A'	622	662	1.065	161	928
		2	A'	425	450	1.058	161	929
		3	A'	211	196	0.930	161	930

How do we calculate the scaling factor?