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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at HF/6-311+G(3df,2p)

Scale factor	How many		Source
	Molecules	Vibrations
0.909 ± 0.030	163	795	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	3086	2782	0.901	1	1
		2	A1	1998	1746	0.874	1	2
		3	A1	1649	1500	0.910	1	3
		4	B1	1337	1167	0.873	1	4
		5	B2	3155	2843	0.901	1	5
		6	B2	1369	1249	0.912	1	6
CH3CH2OH	Ethanol	1	A'	4202	3653	0.869	2	7
		2	A'	3223	2984	0.926	2	8
		3	A'	3163	2939	0.929	2	9
		4	A'	3129	2900	0.927	2	10
		5	A'	1653	1490	0.902	2	11
		6	A'	1617	1464	0.905	2	12
		7	A'	1584	1412	0.891	2	13
		8	A'	1523	1371	0.900	2	14
		9	A'	1371	1256	0.916	2	15
		10	A'	1201	1091	0.908	2	16
		11	A'	1120	1028	0.918	2	17
		12	A'	966	888	0.919	2	18
		13	A'	448	417	0.931	2	19
		14	A"	3233	2991	0.925	2	20
		15	A"	3151	2910	0.923	2	21
		16	A"	1599	1446	0.904	2	22
		17	A"	1410	1275	0.904	2	23
		18	A"	1285	1161	0.903	2	24
		19	A"	876	812	0.926	2	25
		20	A"	297			2	26
		21	A"	261			2	27
HCOOH	Formic acid	1	A'	4110	3570	0.869	3	28
		2	A'	3239	2943	0.908	3	29
		3	A'	1995	1770	0.887	3	30
		4	A'	1533	1387	0.905	3	31
		5	A'	1418	1229	0.867	3	32
		6	A'	1258	1105	0.878	3	33
		7	A'	696	625	0.898	3	34
		8	A"	1192	1033	0.867	3	35
		9	A"	693	638	0.921	3	36
CH3OH	Methyl alcohol	1	A'	4204	3681	0.876	4	37
		2	A'	3248	3000	0.924	4	38
		3	A'	3141	2844	0.905	4	39
		4	A'	1630	1477	0.906	4	40
		5	A'	1610	1455	0.904	4	41
		6	A'	1479	1345	0.910	4	42
		7	A'	1173	1060	0.904	4	43
		8	A'	1153	1033	0.896	4	44
		9	A"	3184	2960	0.930	4	45
		10	A"	1622	1477	0.911	4	46
		11	A"	1281	1165	0.909	4	47
		12	A"	306	200	0.654	4	48
CH4	Methane	1	A1	3149	2917	0.926	5	49
		2	E	1667	1534	0.920	5	50
		3	T2	3247	3019	0.930	5	51
		4	T2	1454	1306	0.898	5	52
C2H6	Ethane	1	A1g	3157	2896	0.917	6	53
		2	A1g	1548	1388	0.897	6	54
		3	A1g	1049	995	0.948	6	55
		4	A1u	328	289	0.882	6	56
		5	A2u	3150	2915	0.925	6	57
		6	A2u	1521	1370	0.901	6	58
		7	Eg	3193	2969	0.930	6	59
		8	Eg	1615	1468	0.909	6	60
		9	Eg	1321	1190	0.901	6	61
		10	Eu	3221	2974	0.923	6	62
		11	Eu	1619	1460	0.902	6	63
		12	Eu	879	822	0.935	6	64
C2H4	Ethylene	1	Ag	3290	3026	0.920	7	65
		2	Ag	1814	1623	0.895	7	66
		3	Ag	1474	1342	0.911	7	67
		4	Au	1139	1023	0.898	7	68
		5	B1u	3268	2989	0.915	7	69
		6	B1u	1589	1444	0.909	7	70
		7	B2g	1106	940	0.850	7	71
		8	B2u	3369	3105	0.922	7	72
		9	B2u	890	826	0.928	7	73
		10	B3g	3340	3086	0.924	7	74
		11	B3g	1342	1217	0.907	7	75
		12	B3u	1085	949	0.875	7	76
C2H2	Acetylene	1	Σg	3663	3374	0.921	8	77
		2	Σg	2209	1974	0.894	8	78
		3	Σu	3552	3289	0.926	8	79
		4	Πg	811	612	0.755	8	80
		5	Πu	867	730	0.842	8	81
CH3Cl	Methyl chloride	1	A1	3217	2966	0.922	9	82
		2	A1	1505	1355	0.900	9	83
		3	A1	774	732	0.946	9	84
		4	E	3313	3042	0.918	9	85
		5	E	1605	1455	0.906	9	86
		6	E	1119	1015	0.907	9	87
CH3NH2	methyl amine	1	A'	3738	3361	0.899	10	88
		2	A'	3194	2961	0.927	10	89
		3	A'	3119	2820	0.904	10	90
		4	A'	1793	1623	0.905	10	91
		5	A'	1618	1473	0.910	10	92
		6	A'	1583	1430	0.904	10	93
		7	A'	1267	1130	0.892	10	94
		8	A'	1135	1044	0.920	10	95
		9	A'	899	780	0.868	10	96
		10	A"	3814	3427	0.899	10	97
		11	A"	3226	2985	0.925	10	98
		12	A"	1635	1485	0.908	10	99
		13	A"	1454	1335	0.918	10	100
		14	A"	1039	1195	1.150	10	101
		15	A"	316	268	0.847	10	102
HCN	Hydrogen cyanide	1	Σ	3606	3312	0.919	11	103
		2	Σ	2406	2089	0.868	11	104
		3	Π	878	712	0.811	11	105
CH3SH	Methanethiol	1	A'	3270	3000	0.917	12	106
		2	A'	3189	2931	0.919	12	107
		3	A'	2858	2597	0.909	12	108
		4	A'	1609	1475	0.917	12	109
		5	A'	1485	1335	0.899	12	110
		6	A'	1196	1074	0.898	12	111
		7	A'	857	803	0.937	12	112
		8	A'	764	708	0.927	12	113
		9	A"	3273	3000	0.917	12	114
		10	A"	1594	1430	0.897	12	115
		11	A"	1056	976	0.924	12	116
C3H8	Propane	1	A1	3209	2977	0.928	13	117
		2	A1	3151	2962	0.940	13	118
		3	A1	3143	2887	0.918	13	119
		4	A1	1629	1476	0.906	13	120
		5	A1	1607	1462	0.910	13	121
		6	A1	1542	1392	0.903	13	122
		7	A1	1271	1158	0.911	13	123
		8	A1	920	869	0.944	13	124
		9	A1	391	369	0.944	13	125
		10	A2	3195	2967	0.929	13	126
		11	A2	1605	1451	0.904	13	127
		12	A2	1418	1278	0.901	13	128
		13	A2	973	940	0.966	13	129
		14	A2	233	216	0.928	13	130
		15	B1	3211	2973	0.926	13	131
		16	B1	3161	2968	0.939	13	132
		17	B1	1622	1472	0.907	13	133
		18	B1	1316	1192	0.906	13	134
		19	B1	801	748	0.934	13	135
		20	B1	292	268	0.917	13	136
		21	B2	3204	2968	0.926	13	137
		22	B2	3144	2887	0.918	13	138
		23	B2	1612	1464	0.908	13	139
		24	B2	1531	1378	0.900	13	140
		25	B2	1483	1338	0.902	13	141
		26	B2	1117	1054	0.944	13	142
		27	B2	1001	922	0.921	13	143
CH3CCH	propyne	1	A1	3614	3334	0.923	14	144
		2	A1	3176	2918	0.919	14	145
		3	A1	2381	2124	0.892	14	146
		4	A1	1536	1382	0.900	14	147
		5	A1	972	931	0.958	14	148
		6	E	3239	3008	0.929	14	149
		7	E	1598	1452	0.909	14	150
		8	E	1151	1053	0.915	14	151
		9	E	807	633	0.784	14	152
		10	E	390	328	0.840	14	153
CH3CH2Cl	Ethyl chloride	1	A'	3237	2967	0.917	15	154
		2	A'	3221	2946	0.915	15	155
		3	A'	3163	2881	0.911	15	156
		4	A'	1619	1463	0.904	15	157
		5	A'	1615	1448	0.897	15	158
		6	A'	1539	1385	0.900	15	159
		7	A'	1436	1289	0.898	15	160
		8	A'	1168	1081	0.926	15	161
		9	A'	1047	974	0.931	15	162
		10	A'	711	677	0.952	15	163
		11	A'	356	336	0.943	15	164
		12	A"	3291	3014	0.916	15	165
		13	A"	3242	2986	0.921	15	166
		14	A"	1603	1448	0.904	15	167
		15	A"	1380	1251	0.907	15	168
		16	A"	1170	974	0.833	15	169
		17	A"	844	786	0.931	15	170
		18	A"	278	251	0.902	15	171
CH2CHCl	Ethene, chloro-	1	A'	3389	3121	0.921	16	172
		2	A'	3368	3086	0.916	16	173
		3	A'	3297	3030	0.919	16	174
		4	A'	1803	1608	0.892	16	175
		5	A'	1521	1368	0.899	16	176
		6	A'	1411	1279	0.907	16	177
		7	A'	1130	1030	0.911	16	178
		8	A'	767	720	0.938	16	179
		9	A'	429	395	0.920	16	180
		10	A"	1084	941	0.868	16	181
		11	A"	1069	896	0.838	16	182
		12	A"	695	620	0.893	16	183
CH2CHF	Ethene, fluoro-	1	A'	3403	3115	0.915	17	184
		2	A'	3366	3080	0.915	17	185
		3	A'	3307	3052	0.923	17	186
		4	A'	1851	1654	0.893	17	187
		5	A'	1537	1380	0.898	17	188
		6	A'	1444	1306	0.905	17	189
		7	A'	1278	1156	0.904	17	190
		8	A'	1027	929	0.905	17	191
		9	A'	528	483	0.914	17	192
		10	A"	1084	940	0.867	17	193
		11	A"	1026	863	0.841	17	194
		12	A"	802	711	0.887	17	195
CH3CH2NH2	Ethylamine	1	A'	3726	3345	0.898	18	196
		2	A'	3203	2985	0.932	18	197
		3	A'	3164	2840	0.897	18	198
		4	A'	3142	2860	0.910	18	199
		5	A'	1792	1622	0.905	18	200
		6	A'	1627	1487	0.914	18	201
		7	A'	1606	1465	0.912	18	202
		8	A'	1535	1378	0.898	18	203
		9	A'	1499	1397	0.932	18	204
		10	A'	1230	1016	0.826	18	205
		11	A'	1143	1086	0.950	18	206
		12	A'	951	892	0.938	18	207
		13	A'	911	773	0.848	18	208
		14	A'	430	403	0.938	18	209
		15	A"	3803	3412	0.897	18	210
		16	A"	3211	2924	0.910	18	211
		17	A"	3180	2906	0.914	18	212
		18	A"	1608	1455	0.905	18	213
		19	A"	1496	1238	0.828	18	214
		20	A"	1372	1293	0.943	18	215
		21	A"	1075	1117	1.039	18	216
		22	A"	833	816	0.980	18	217
		23	A"	301	259	0.862	18	218
		24	A"	264	218	0.826	18	219
CH3CN	Acetonitrile	1	A1	3194	2954	0.925	19	220
		2	A1	2591	2267	0.875	19	221
		3	A1	1535	1385	0.903	19	222
		4	A1	959	920	0.959	19	223
		5	E	3270	3009	0.920	19	224
		6	E	1594	1448	0.908	19	225
		7	E	1158	1041	0.899	19	226
		8	E	427	362	0.848	19	227
CH3CHO	Acetaldehyde	1	A'	3271	3014	0.921	20	228
		2	A'	3159	2923	0.925	20	229
		3	A'	3076	2716	0.883	20	230
		4	A'	2000	1743	0.872	20	231
		5	A'	1579	1433	0.908	20	232
		6	A'	1543	1395	0.904	20	233
		7	A'	1509	1352	0.896	20	234
		8	A'	1222	1114	0.912	20	235
		9	A'	952	867	0.911	20	236
		10	A'	547	509	0.931	20	237
		11	A"	3211	2964	0.923	20	238
		12	A"	1591	1431	0.899	20	239
		13	A"	1256	1102	0.878	20	240
		14	A"	848	764	0.901	20	241
		15	A"	167	150	0.896	20	242
CH3CH2SH	ethanethiol	1	A'	3225	2966	0.920	21	243
		2	A'	3196	2872	0.898	21	244
		3	A'	3163	2872	0.908	21	245
		4	A'	2857	2580	0.903	21	246
		5	A'	1620	1453	0.897	21	247
		6	A'	1613	1453	0.901	21	248
		7	A'	1538	1385	0.900	21	249
		8	A'	1422	1309	0.920	21	250
		9	A'	1201	1097	0.914	21	251
		10	A'	1053	978	0.928	21	252
		11	A'	939	870	0.927	21	253
		12	A'	721	660	0.915	21	254
		13	A'	326	332	1.020	21	255
		14	A"	3251	2966	0.912	21	256
		15	A"	3220	2930	0.910	21	257
		16	A"	1611	1453	0.902	21	258
		17	A"	1374	1269	0.924	21	259
		18	A"	1134	1049	0.925	21	260
		19	A"	845	745	0.881	21	261
CH2Cl2	Methylene chloride	1	A1	3282	2999	0.914	22	262
		2	A1	1598	1467	0.918	22	263
		3	A1	768	717	0.934	22	264
		4	A1	309	282	0.914	22	265
		5	A2	1287	1153	0.896	22	266
		6	B1	3360	3040	0.905	22	267
		7	B1	981	898	0.915	22	268
		8	B2	1415	1268	0.896	22	269
		9	B2	831	758	0.912	22	270
CH2F2	Methane, difluoro-	1	A1	3227	2948	0.914	23	271
		2	A1	1676	1508	0.900	23	272
		3	A1	1233	1111	0.901	23	273
		4	A1	585	529	0.904	23	274
		5	A2	1399	1262	0.902	23	275
		6	B1	3293	3014	0.915	23	276
		7	B1	1299	1178	0.907	23	277
		8	B2	1600	1435	0.897	23	278
		9	B2	1227	1090	0.888	23	279
CHONH2	formamide	1	A'	3966	3564	0.899	24	280
		2	A'	3826	3439	0.899	24	281
		3	A'	3148	2854	0.906	24	282
		4	A'	1954	1754	0.898	24	283
		5	A'	1765	1577	0.893	24	284
		6	A'	1545	1390	0.900	24	285
		7	A'	1360	1258	0.925	24	286
		8	A'	1147	1046	0.912	24	287
		9	A'	620	581	0.937	24	288
		10	A"	1177	1021	0.867	24	289
		11	A"	665	603	0.907	24	290
		12	A"	215	289	1.346	24	291
HNCO	Isocyanic acid	1	A'	3884	3538	0.911	25	292
		2	A'	2449	2269	0.926	25	293
		3	A'	1445	1327	0.918	25	294
		4	A'	887	777	0.876	25	295
		5	A'	602	577	0.958	25	296
		6	A"	729	656	0.900	25	297
CS2	Carbon disulfide	1	Σg	725	658	0.907	26	298
		2	Σu	1582	1535	0.970	26	299
		3	Πu	459	397	0.864	26	300
CH3SCH3	Dimethyl sulfide	1	A1	3258	2998	0.920	27	301
		2	A1	3169	2930	0.924	27	302
		3	A1	1607	1444	0.898	27	303
		4	A1	1495	1331	0.890	27	304
		5	A1	1143	973	0.851	27	305
		6	A1	745	695	0.933	27	306
		7	A1	283	282	0.995	27	307
		8	A2	3244	2952	0.910	27	308
		9	A2	1584	1420	0.897	27	309
		10	A2	1034	919	0.888	27	310
		12	B1	3240	2970	0.917	27	311
		13	B1	1594	1439	0.903	27	312
		14	B1	1070	973	0.909	27	313
		15	B1	202	182	0.900	27	314
		16	B2	3259	2998	0.920	27	315
		17	B2	3171	2930	0.924	27	316
		18	B2	1600	1444	0.903	27	317
		19	B2	1470	1315	0.895	27	318
		20	B2	988	903	0.914	27	319
		21	B2	809	743	0.919	27	320
C3H6	Cyclopropane	1	A1'	3273	3038	0.928	28	321
		2	A1'	1650	1479	0.896	28	322
		3	A1'	1282	1188	0.926	28	323
		4	A1"	1253	1126	0.899	28	324
		5	A2'	1213	1070	0.882	28	325
		6	A2"	3357	3103	0.924	28	326
		7	A2"	914	854	0.935	28	327
		8	E'	3259	3025	0.928	28	328
		9	E'	1593	1438	0.903	28	329
		10	E'	1169	1029	0.880	28	330
		11	E'	941	866	0.920	28	331
		12	E"	3333	3082	0.925	28	332
		13	E"	1313	1188	0.905	28	333
		14	E"	794	739	0.931	28	334
C2H4O	Ethylene oxide	1	A1	3252	3006	0.924	29	335
		2	A1	1678	1498	0.893	29	336
		3	A1	1417	1271	0.897	29	337
		4	A1	1292	1120	0.867	29	338
		5	A1	979	877	0.896	29	339
		6	A2	3322	3063	0.922	29	340
		7	A2	1275	1300	1.020	29	341
		8	A2	1152	860	0.746	29	342
		9	B1	3339	3065	0.918	29	343
		10	B1	1286	1142	0.888	29	344
		11	B1	876	822	0.938	29	345
		12	B2	3240	3006	0.928	29	346
		13	B2	1629	1472	0.904	29	347
		14	B2	1299	1151	0.886	29	348
		15	B2	969	892	0.921	29	349
CH2CHCH3	Propene	1	A'	3352	3090	0.922	30	350
		2	A'	3280	3013	0.919	30	351
		3	A'	3268	2991	0.915	30	352
		4	A'	3225	2954	0.916	30	353
		5	A'	3151	2871	0.911	30	354
		6	A'	1839	1650	0.897	30	355
		7	A'	1611	1470	0.913	30	356
		8	A'	1570	1420	0.905	30	357
		9	A'	1528	1378	0.902	30	358
		10	A'	1427	1297	0.909	30	359
		11	A'	1284	1171	0.912	30	360
		12	A'	1020	963	0.944	30	361
		13	A'	974	920	0.945	30	362
		14	A'	454	428	0.942	30	363
		15	A"	3193	2954	0.925	30	364
		16	A"	1597	1443	0.903	30	365
		17	A"	1178	1045	0.887	30	366
		18	A"	1115	991	0.889	30	367
		19	A"	1064	912	0.857	30	368
		20	A"	642	578	0.901	30	369
		21	A"	220	174	0.791	30	370
CH3OCH3	Dimethyl ether	1	A1	3249	2996	0.922	31	371
		2	A1	3129	2817	0.900	31	372
		3	A1	1637	1464	0.895	31	373
		4	A1	1622	1452	0.895	31	374
		5	A1	1391	1244	0.895	31	375
		6	A1	1035	928	0.897	31	376
		7	A1	440	418	0.950	31	377
		8	A2	3161	2952	0.934	31	378
		9	A2	1610	1464	0.909	31	379
		10	A2	1269	1150	0.906	31	380
		11	A2	200	203	1.017	31	381
		12	B1	3162	2925	0.925	31	382
		13	B1	1621	1464	0.903	31	383
		14	B1	1305	1179	0.903	31	384
		15	B1	256	242	0.945	31	385
		16	B2	3247	2996	0.923	31	386
		17	B2	3114	2817	0.905	31	387
		18	B2	1619	1464	0.904	31	388
		19	B2	1588	1452	0.915	31	389
		20	B2	1337	1227	0.918	31	390
		21	B2	1220	1102	0.903	31	391
CO2	Carbon dioxide	1	Σg	1514	1333	0.881	32	392
		2	Σu	2560	2349	0.917	32	393
		3	Πu	780	667	0.855	32	394
C2H5N	Aziridine	1	A'	3778	3338	0.884	33	395
		2	A'	3341	3079	0.922	33	396
		3	A'	3257	3015	0.926	33	397
		4	A'	1659	1482	0.893	33	398
		5	A'	1388	1237	0.891	33	399
		6	A'	1352	1211	0.896	33	400
		7	A'	1237	1090	0.881	33	401
		8	A'	1078	998	0.926	33	402
		9	A'	953	856	0.899	33	403
		10	A'	841	773	0.919	33	404
		11	A"	3325	3079	0.926	33	405
		12	A"	3247	3015	0.929	33	406
		13	A"	1618	1463	0.904	33	407
		14	A"	1379	1268	0.920	33	408
		15	A"	1259	1131	0.898	33	409
		16	A"	1246	1095	0.879	33	410
		17	A"	1000	904	0.904	33	411
		18	A"	960	817	0.851	33	412
N2H4	Hydrazine	1	A	3817	3398	0.890	34	413
		2	A	3728	3329	0.893	34	414
		3	A	1830	1642	0.897	34	415
		4	A	1438	1275	0.887	34	416
		5	A	1214	1076	0.886	34	417
		6	A	930	780	0.838	34	418
		7	A	470	377	0.801	34	419
		8	B	3823	3350	0.876	34	420
		9	B	3718	3314	0.891	34	421
		10	B	1814	1628	0.897	34	422
		11	B	1405	1275	0.908	34	423
		12	B	1051	966	0.919	34	424
C2H4S	Thiirane	1	A1	3277	3014	0.919	35	425
		2	A1	1625	1457	0.896	35	426
		5	A1	665	627	0.943	35	427
		11	B1	893	824	0.923	35	428
		12	B2	3271	3013	0.921	35	429
		14	B2	1200	1051	0.876	35	430
CH2CCH2	allene	1	A1	3280	3015	0.919	36	431
		2	A1	1605	1443	0.899	36	432
		3	A1	1173	1073	0.915	36	433
		4	B1	942	865	0.919	36	434
		5	B2	3278	3007	0.917	36	435
		6	B2	2169	1957	0.902	36	436
		7	B2	1544	1398	0.905	36	437
		8	E	3358	3086	0.919	36	438
		9	E	1107	999	0.902	36	439
		10	E	998	841	0.843	36	440
		11	E	410	355	0.866	36	441
CH2CO	Ketene	1	A1	3326	3070	0.923	37	442
		2	A1	2352	2152	0.915	37	443
		3	A1	1540	1388	0.901	37	444
		4	A1	1247	1118	0.897	37	445
		5	B1	695	588	0.846	37	446
		6	B1	644	528	0.820	37	447
		7	B2	3430	3166	0.923	37	448
		8	B2	1092	977	0.894	37	449
		9	B2	497	433	0.871	37	450
OCS	Carbonyl sulfide	1	Σ	2288	2062	0.901	38	451
		2	Σ	900	859	0.954	38	452
		3	Π	598	520	0.870	38	453
ClCN	chlorocyanogen	1	Σ	2568	2216	0.863	39	454
		2	Σ	801	744	0.929	39	455
		3	Π	463	378	0.816	39	456
CH3F	Methyl fluoride	1	A1	3183	2930	0.920	40	457
		2	A1	1617	1464	0.906	40	458
		3	A1	1165	1049	0.900	40	459
		4	E	3260	3006	0.922	40	460
		5	E	1619	1467	0.906	40	461
		6	E	1308	1182	0.904	40	462
CH3PH2	Methyl phosphine	1	A'	3251	3000	0.923	41	463
		2	A'	3168	2938	0.927	41	464
		3	A'	2520	2297	0.911	41	465
		4	A'	1587	1450	0.914	41	466
		5	A'	1451	1238	0.853	41	467
		6	A'	1214	1086	0.895	41	468
		7	A'	1080	977	0.905	41	469
		8	A'	788	740	0.939	41	470
		9	A'	730	677	0.928	41	471
		10	A"	3236	2992	0.925	41	472
		11	A"	2517	2312	0.919	41	473
		12	A"	1595	1450	0.909	41	474
		13	A"	1117	1017	0.910	41	475
		15	A"	247	207	0.837	41	476
CO	Carbon monoxide	1	Σ	2430	2170	0.893	42	477
		1	Σ	2430	1743	0.718	42	478
H2CS	Thioformaldehyde	1	A1	3238	2971	0.918	43	479
		2	A1	1622	1456	0.897	43	480
		3	A1	1177	1059	0.900	43	481
		4	B1	1158	990	0.855	43	482
		5	B2	3324	3025	0.910	43	483
		6	B2	1075	991	0.922	43	484
CH3SiH3	methyl silane	1	A1	3151	2898	0.920	44	485
		2	A1	2312	2166	0.937	44	486
		3	A1	1410	1260	0.894	44	487
		4	A1	1032	940	0.911	44	488
		5	A1	725	700	0.965	44	489
		6	A2	210	187	0.890	44	490
		7	E	3220	2982	0.926	44	491
		8	E	2295	2169	0.945	44	492
		9	E	1576	1403	0.891	44	493
		10	E	1037	980	0.945	44	494
		11	E	951	868	0.912	44	495
		12	E	557	540	0.969	44	496
BeO	beryllium oxide	1	Σ	1730	1457	0.842	45	497
MgO	magnesium oxide	1	Σ	821	785	0.956	46	498
LiOH	lithium hydroxide	1	Σ	4351	3688	0.847	47	499
		2	Σ	969	871	0.898	47	500
		3	Π	373	257	0.687	47	501
NaOH	sodium hydroxide	1	Σ	4302	3637	0.845	48	502
		2	Σ	575	540	0.938	48	503
		3	Π	326	300	0.922	48	504
H2	Hydrogen diatomic	1	Σg	4589	4401	0.959	49	505
Si2H6	disilane	1	A1g	2313	2152	0.930	50	506
		2	A1g	1021	909	0.890	50	507
		3	A1g	441	434	0.984	50	508
		4	A1u	138	131	0.949	50	509
		5	A2u	2299	2154	0.937	50	510
		6	A2u	939	844	0.898	50	511
		7	Eg	2295	2155	0.939	50	512
		8	Eg	1019	929	0.912	50	513
		9	Eg	689	625	0.907	50	514
		10	Eu	2305	2179	0.945	50	515
		11	Eu	1034	940	0.909	50	516
		12	Eu	402	379	0.944	50	517
C3H5	Allyl radical	1	A1	3374	3114	0.923	51	518
		2	A1	3288	3048	0.927	51	519
		4	A1	1625	1488	0.916	51	520
		5	A1	1332	1245	0.935	51	521
		6	A1	1066	1066	1.000	51	522
		7	A1	451	427	0.946	51	523
		9	A2	573	549	0.958	51	524
		10	B1	1036	968	0.935	51	525
		11	B1	819	802	0.979	51	526
		12	B1	548	518	0.946	51	527
		13	B2	3370	3105	0.921	51	528
		14	B2	3274	3016	0.921	51	529
		15	B2	1614	1463	0.907	51	530
		16	B2	1520	1389	0.914	51	531
		17	B2	1227	1182	0.963	51	532
CH2NH	Methanimine	1	A'	3712	3263	0.879	52	533
		2	A'	3281	3024	0.922	52	534
		3	A'	3194	2914	0.912	52	535
		4	A'	1863	1638	0.879	52	536
		5	A'	1603	1452	0.906	52	537
		6	A'	1478	1344	0.910	52	538
		7	A'	1151	1058	0.919	52	539
		8	A"	1253	1127	0.900	52	540
		9	A"	1227	1061	0.864	52	541
CN	Cyano radical	1	Σ	2025	2069	1.022	53	542
CF2	Difluoromethylene	1	A1	1383	1225	0.886	54	543
		2	A1	746	667	0.894	54	544
		3	B2	1282	1114	0.870	54	545
HCO	Formyl radical	1	A'	2861	2434	0.851	55	546
		2	A'	2124	1868	0.880	55	547
		3	A'	1221	1081	0.885	55	548
ClNO	Nitrosyl chloride	1	A'	2087	1800	0.862	56	549
		2	A'	668	596	0.892	56	550
		3	A'	305	332	1.088	56	551
C3H4	cyclopropene	1	A1	3458	3158	0.913	57	552
		2	A1	3175	2909	0.916	57	553
		3	A1	1849	1653	0.894	57	554
		4	A1	1642	1483	0.903	57	555
		5	A1	1237	1110	0.897	57	556
		6	A1	1009	905	0.897	57	557
		7	A2	1100	996	0.906	57	558
		8	A2	987	820	0.831	57	559
		9	B1	3231	2995	0.927	57	560
		10	B1	1197	1088	0.909	57	561
		11	B1	691	569	0.823	57	562
		12	B2	3408	3124	0.917	57	563
		13	B2	1188	1043	0.878	57	564
		14	B2	1161	1011	0.871	57	565
		15	B2	869	769	0.885	57	566
C3H3	Propargyl radical	1	A1	3584	3322	0.927	58	567
		6	B1	673	687	1.020	58	568
		7	B1	499	490	0.982	58	569
CS	carbon monosulfide	1	Σ	1428	1285	0.900	59	570
HO2	Hydroperoxy radical	1	A'	4078	3436	0.843	60	571
		2	A'	1613	1392	0.863	60	572
		3	A'	1274	1098	0.862	60	573
CH	Methylidyne	1	Σ	3038	2861	0.942	61	574
		1	Σ	3038	3145	1.035	61	575
		1	Σ	3038	2931	0.965	61	576
OH	Hydroxyl radical	1	Σ	4067	3738	0.919	62	577
NF2	Difluoroamino radical	1	A1	1273	1075	0.845	63	578
		2	A1	672	573	0.853	63	579
		3	B2	1178	942	0.800	63	580
CF	Fluoromethylidyne	1	Σ	1415	1308	0.925	64	581
CCl	carbon monochloride	1	Σ	878	877	0.998	65	582
HCP	HCP	1	Σ	3515	3217	0.915	66	583
		2	Σ	1470	1278	0.869	66	584
		3	Π	834	674	0.808	66	585
SO2	Sulfur dioxide	1	A1	1387	1151	0.830	67	586
		2	A1	610	518	0.848	67	587
		3	B2	1593	1362	0.855	67	588
LiCl	lithium chloride	1	Σ	643	643	1.000	68	589
LiH	Lithium Hydride	1	Σ	1428	1405	0.984	69	590
SiO2	silicon dioxide	2	Σu	1599	1416	0.886	70	591
		3	Πu	360	273	0.758	70	592
NaH	sodium hydride	1	Σ	1178	1172	0.995	71	593
HCl	Hydrogen chloride	1	Σ	3149	2991	0.950	72	594
NaCl	Sodium Chloride	1	Σ	358	365	1.018	73	595
HF	Hydrogen fluoride	1	Σ	4491	4138	0.921	74	596
NH3	Ammonia	1	A1	3702	3337	0.902	75	597
		2	A1	1097	950	0.866	75	598
		3	E	3825	3444	0.900	75	599
		4	E	1787	1627	0.911	75	600
NaF	sodium fluoride	1	Σ	548	536	0.977	76	601
MgH2	magnesium dihydride	2	Σu	1665	1572	0.944	77	602
		3	Πu	454	440	0.968	77	603
H2O2	Hydrogen peroxide	1	A	4154	3599	0.866	78	604
		2	A	1613	1402	0.869	78	605
		3	A	1167	877	0.751	78	606
		4	A	436	371	0.852	78	607
		5	B	4154	3608	0.869	78	608
		6	B	1503	1266	0.842	78	609
N2	Nitrogen diatomic	1	Σg	2727	2359	0.865	79	610
H2O	Water	1	A1	4149	3657	0.881	80	611
		2	A1	1744	1595	0.915	80	612
		3	B2	4251	3756	0.883	80	613
F2	Fluorine diatomic	1	Σg	1266	917	0.724	81	614
Cl2	Chlorine diatomic	1	Σg	616	560	0.908	82	615
HNO2	Nitrous acid	1	A'	4148	3591	0.866	83	616
		2	A'	2018	1700	0.842	83	617
		3	A'	1498	1263	0.843	83	618
		4	A'	1075	790	0.735	83	619
		5	A'	800	596	0.745	83	620
		6	A"	599	543	0.907	83	621
H2S	Hydrogen sulfide	1	A1	2866	2615	0.913	84	622
		2	A1	1320	1183	0.896	84	623
		3	B2	2872	2626	0.914	84	624
F2O	Difluorine monoxide	1	A1	1223	928	0.759	85	625
		2	A1	601	461	0.768	85	626
		3	B2	1216	831	0.683	85	627
AlH3	aluminum trihydride	1	A1'	2011	1900	0.945	86	628
		2	A2"	754	698	0.925	86	629
		3	E'	1999	1883	0.942	86	630
		4	E'	847	783	0.925	86	631
BeH2	beryllium dihydride	2	Σu	2288	2159	0.944	87	632
		3	Πu	745	698	0.937	87	633
LiF	lithium fluoride	1	Σ	937	911	0.972	88	634
FNO	Nitrosyl fluoride	1	A'	2106	1844	0.875	89	635
		2	A'	940	766	0.815	89	636
		3	A'	703	520	0.739	89	637
ClF	Chlorine monofluoride	1	Σ	912	783	0.859	90	638
HOCl	hypochlorous acid	1	A'	4151	3609	0.870	91	639
		2	A'	1387	1239	0.893	91	640
		3	A'	871	724	0.832	91	641
Cl2O	Dichlorine monoxide	1	A1	760	639	0.840	92	642
		2	A1	342	296	0.865	92	643
		3	B2	928	686	0.739	92	644
NH2OH	hydroxylamine	1	A'	4194	3650	0.870	93	645
		2	A'	3721	3294	0.885	93	646
		3	A'	1821	1605	0.881	93	647
		4	A'	1525	1353	0.887	93	648
		5	A'	1239	1115	0.901	93	649
		6	A'	1116	895	0.802	93	650
		7	A"	3801	3359	0.884	93	651
		8	A"	1465	1295	0.884	93	652
		9	A"	452	386	0.853	93	653
PH3	Phosphine	1	A1	2539	2323	0.915	94	654
		2	A1	1103	992	0.899	94	655
		3	E	2535	2328	0.919	94	656
		4	E	1237	1118	0.904	94	657
SiH4	Silane	1	A1	2332	2187	0.938	95	658
		2	E	1044	975	0.934	95	659
		3	T2	2318	2191	0.945	95	660
		4	T2	1009	914	0.906	95	661
N2O	Nitrous oxide	1	Σ	2602	2224	0.855	96	662
		2	Σ	1392	1285	0.923	96	663
		3	Π	720	589	0.818	96	664
OClO	Chlorine dioxide	1	A1	1156	946	0.818	97	665
		2	A1	552	448	0.811	97	666
		3	B2	1340	1110	0.828	97	667
SiO	Silicon monoxide	1	Σ	1400	1242	0.887	98	668
BHCl2	Borane, dichloro-	1	A1	2810	2617	0.931	99	669
		2	A1	758	740	0.977	99	670
		4	B1	848	784	0.925	99	671
		5	B2	1179	1089	0.924	99	672
		6	B2	928	892	0.961	99	673
SiF	silicon monofluoride	1	Σ	881	857	0.973	100	674
MgS	magnesium sulfide	1	Σ	552	529	0.957	101	675
SiN	Silicon nitride	1	Σ	983	1151	1.171	102	676
C2	Carbon diatomic	1	Σg	1903	1855	0.975	103	677
LiO	lithium oxide	1	Σ	883	815	0.922	104	678
P2	Phosphorus diatomic	1	Σg	915	781	0.853	105	679
BS	boron sulfide	1	Σ	1257	1180	0.939	106	680
AlS	Aluminum sulfide	1	Σ	622	617	0.991	107	681
NaO	sodium monoxide	1	Σ	528	492	0.933	108	682
SiS	silicon monosulfide	1	Σ	816	750	0.918	109	683
BO	boron monoxide	1	Σ	2086	1885	0.904	110	684
Si2	Silicon diatomic	1	Σg	593	511	0.861	111	685
BH3	boron trihydride	2	A2"	1221	1148	0.940	112	686
		3	E'	2752	2602	0.945	112	687
		4	E'	1293	1197	0.926	112	688
HCF	Fluoromethylene	1	A'	3012	2643	0.878	113	689
		2	A'	1539	1403	0.911	113	690
		3	A'	1326	1189	0.897	113	691
H2S2	HSSH	1	A	2840	2556	0.900	114	692
		2	A	983	882	0.898	114	693
		3	A	561	515	0.917	114	694
		4	A	458	417	0.911	114	695
		5	B	2841	2559	0.901	114	696
		6	B	987	878	0.890	114	697
SiH3Cl	chlorosilane	1	A1	2360	2201	0.932	115	698
		2	A1	1032	949	0.920	115	699
		3	A1	561	551	0.982	115	700
		4	E	2358	2195	0.931	115	701
		5	E	1036	954	0.921	115	702
		6	E	711	664	0.934	115	703
SiH3F	monofluorosilane	1	A1	2361	2206	0.934	116	704
		2	A1	1069	990	0.926	116	705
		3	A1	917	872	0.951	116	706
		4	E	2350	2196	0.934	116	707
		5	E	1042	956	0.917	116	708
		6	E	781	728	0.932	116	709
SiCl2	Dichlorosilylene	1	A1	532	522	0.981	117	710
		2	A1	217	201	0.923	117	711
		3	B2	520	509	0.979	117	712
AlF	Aluminum monofluoride	1	Σ	819	802	0.980	118	713
BeF	Beryllium monofluoride	1	Σ	1307	1247	0.954	119	714
BeH	beryllium monohydride	1	Σ	2121	2061	0.972	120	715
BeS	beryllium sulfide	1	Σ	1066	998	0.936	121	716
BHF2	Difluoroborane	1	A1	2792	2621	0.939	122	717
		2	A1	1241	1164	0.938	122	718
		3	A1	577	542	0.939	122	719
		4	B1	1004	924	0.920	122	720
		5	B2	1509	1402	0.929	122	721
PH2	Phosphino radical	1	A1	2514	2310	0.919	123	722
		2	A1	1222	1102	0.902	123	723
SiH3	silyl	1	A1	2303	2136	0.927	124	724
		2	A1	882	728	0.825	124	725
		3	E	2319	2185	0.942	124	726
		4	E	1010	922	0.913	124	727
BH	Boron monohydride	1	Σ	2483	2367	0.953	125	728
NH2	Amino radical	1	A1	3617	3219	0.890	126	729
		2	A1	1637	1497	0.914	126	730
		3	B2	3704	3301	0.891	126	731
NH	Imidogen	1	Σ	3528	3283	0.931	127	732
		1	Σ	3528	3314	0.939	127	733
SiH	Silylidyne	1	Σ	2128	2043	0.960	128	734
BeCl	beryllium chloride	1	Σ	850	847	0.996	129	735
HPO	HPO	1	A'	2308	2095	0.908	130	736
		2	A'	1391	1188	0.854	130	737
		3	A'	1099	986	0.897	130	738
SiH2	silicon dihydride	1	A1	2155	1996	0.926	131	739
		2	A1	1103	999	0.906	131	740
		3	B2	2145	1993	0.929	131	741
SO	Sulfur monoxide	1	Σ	1344	1151	0.856	132	742
SH	Mercapto radical	1	Σ	2842	2696	0.949	133	743
SiCl	Clorosilylidyne	1	Σ	529	536	1.013	134	744
NF	nitrogen fluoride	1	Σ	1273	1141	0.896	135	745
PH	phosphorus monohydride	1	Σ	2496	2364	0.947	136	746
		1	Σ	2496	2415	0.967	136	747
		1	Σ	2496	2403	0.963	136	748
AlH	aluminum monohydride	1	Σ	1733	1682	0.971	137	749
HOF	Hypofluorous acid	1	A'	4126	3537	0.857	138	750
		2	A'	1606	1393	0.867	138	751
		3	A'	1187	886	0.747	138	752
HNO	Nitrosyl hydride	1	A'	3321	2684	0.808	139	753
		2	A'	1945	1565	0.805	139	754
		3	A'	1708	1501	0.879	139	755
MgH	magnesium monohydride	1	Σ	1541	1493	0.969	140	756
Li2	Lithium diatomic	1	Σg	336	351	1.045	141	757
BH2	boron dihydride	2	A1	1100	954	0.867	142	758
AlH2	aluminum dihydride	1	A1	1931	1770	0.917	143	759
		2	A1	822	760	0.924	143	760
		3	B2	1948	1807	0.927	143	761
HBS	hydrogen boron sulfide	1	Σ	2933	2736	0.933	144	762
		2	Σ	1240	1172	0.945	144	763
MgF	Magnesium monofluoride	1	Σ	740	712	0.961	145	764
MgCl	magnesium monochloride	1	Σ	465	462	0.993	146	765
ClO	Monochlorine monoxide	1	Σ	847	854	1.008	147	766
SCl	sulfur monochloride	1	Σ	595	575	0.966	148	767
PF	phosphorus monofluoride	1	Σ	892	847	0.949	149	768
SF	Monosulfur monofluoride	1	Σ	911	838	0.920	150	769
PCl	phosphorus chloride	1	Σ	556	577	1.038	151	770
PN	Phosphorus mononitride	1	Σ	1596	1337	0.838	152	771
B2H6	Diborane	1	Ag	2700	2524	0.935	153	772
		2	Ag	2239	2104	0.940	153	773
		3	Ag	1296	1180	0.911	153	774
		4	Ag	820	794	0.968	153	775
		5	Au	888	833	0.938	153	776
		6	B1g	2767	2591	0.936	153	777
		7	B1g	991	915	0.923	153	778
		8	B1u	2012	1915	0.952	153	779
		9	B1u	1060	973	0.918	153	780
		10	B2g	1899	1768	0.931	153	781
		11	B2g	898	850	0.947	153	782
		12	B2u	2783	2612	0.938	153	783
		13	B2u	1091	950	0.871	153	784
		14	B2u	407	368	0.905	153	785
		15	B3g	1158	1012	0.874	153	786
		16	B3u	2680	2525	0.942	153	787
		17	B3u	1784	1602	0.898	153	788
		18	B3u	1276	1177	0.922	153	789
BCl	boron monochloride	1	Σ	859	840	0.979	154	790
HBO	Boron hydride oxide	1	Σ	2987	2850	0.954	155	791
		2	Σ	2004	1826	0.911	155	792
		3	Π	865	756	0.874	155	793
BeOH	beryllium hydroxide	2	A'	1321	1246	0.943	156	794
SSO	Disulfur monoxide	1	A'	1399	1166	0.834	157	795
		2	A'	796	679	0.854	157	796
		3	A'	442	380	0.859	157	797
S2	Sulfur diatomic	1	Σg	819	726	0.886	158	798
Na2	Sodium diatomic	1	Σg	156	159	1.021	159	799
ClS2	Sulfur chloride	1	A'	615	662	1.077	160	800
		2	A'	528	450	0.853	160	801
		3	A'	242	196	0.810	160	802

How do we calculate the scaling factor?