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

Vibrational frequency scaling factors

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

Scale factor	How many		Source
	Molecules	Vibrations
0.926 ± 0.025	240	2019	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	3041	2782	0.915	1	1
		2	A1	1884	1746	0.927	1	2
		3	A1	1605	1500	0.934	1	3
		4	B1	1235	1167	0.945	1	4
		5	B2	3109	2843	0.914	1	5
		6	B2	1317	1249	0.948	1	6
CCl4	Carbon tetrachloride	1	A1	496	459	0.926	2	7
		2	E	239	217	0.909	2	8
		3	T2	878	776	0.884	2	9
		4	T2	342	314	0.918	2	10
C3H4O2	β–Propiolactone	1	A'	3226	3001	0.930	3	11
		2	A'	3219	2935	0.912	3	12
		3	A'	2048	1882	0.919	3	13
		4	A'	1625	1475	0.907	3	14
		5	A'	1556	1427	0.917	3	15
		6	A'	1446	1319	0.912	3	16
		7	A'	1320	1199	0.908	3	17
		8	A'	1213	1093	0.901	3	18
		9	A'	1083	1005	0.928	3	19
		10	A'	1047	924	0.883	3	20
		11	A'	957	891	0.931	3	21
		12	A'	797	746	0.936	3	22
		13	A'	523	513	0.981	3	23
		14	A"	3291	3028	0.920	3	24
		15	A"	3277	3000	0.915	3	25
		16	A"	1272	1184	0.931	3	26
		17	A"	1228	1139	0.927	3	27
		18	A"	1132	1046	0.924	3	28
		19	A"	846	790	0.934	3	29
		20	A"	547	490	0.895	3	30
		21	A"	182	113	0.620	3	31
HCOOH	Formic acid	1	A'	3826	3570	0.933	4	32
		2	A'	3219	2943	0.914	4	33
		3	A'	1937	1770	0.914	4	34
		4	A'	1482	1387	0.936	4	35
		5	A'	1384	1229	0.888	4	36
		6	A'	1210	1105	0.913	4	37
		7	A'	654	625	0.956	4	38
		8	A"	1112	1033	0.929	4	39
		9	A"	709	638	0.900	4	40
CH3COOH	Acetic acid	1	A'	3862	3583	0.928	5	41
		2	A'	3296	3051	0.926	5	42
		3	A'	3179	2944	0.926	5	43
		4	A'	1961	1788	0.912	5	44
		5	A'	1563	1430	0.915	5	45
		6	A'	1515	1382	0.912	5	46
		7	A'	1434	1264	0.882	5	47
		8	A'	1299	1182	0.910	5	48
		9	A'	1069	989	0.925	5	49
		10	A'	917	847	0.923	5	50
		11	A'	611	657	1.076	5	51
		12	A'	438			5	52
		13	A"	3253	2996	0.921	5	53
		14	A"	1564	1430	0.914	5	54
		15	A"	1135	1048	0.923	5	55
		16	A"	706	642	0.910	5	56
		17	A"	570	534	0.937	5	57
		18	A"	97	93	0.961	5	58
CH3OH	Methyl alcohol	1	A'	3873	3681	0.950	6	59
		2	A'	3223	3000	0.931	6	60
		3	A'	3092	2844	0.920	6	61
		4	A'	1589	1477	0.930	6	62
		5	A'	1556	1455	0.935	6	63
		6	A'	1443	1345	0.932	6	64
		7	A'	1134	1060	0.935	6	65
		8	A'	1107	1033	0.933	6	66
		9	A"	3148	2960	0.940	6	67
		10	A"	1575	1477	0.938	6	68
		11	A"	1221	1165	0.954	6	69
		12	A"	346	200	0.578	6	70
CH3COCH3	Acetone	1	A1	3275	3019	0.922	7	71
		2	A1	3156	2937	0.930	7	72
		3	A1	1923	1731	0.900	7	73
		4	A1	1562	1435	0.919	7	74
		5	A1	1483	1364	0.920	7	75
		6	A1	1145	1066	0.931	7	76
		7	A1	835	777	0.931	7	77
		8	A1	392	385	0.983	7	78
		9	A2	3217	2963	0.921	7	79
		10	A2	1555	1426	0.917	7	80
		11	A2	944	877	0.929	7	81
		12	A2	52	77	1.490	7	82
		13	B1	3224	2972	0.922	7	83
		14	B1	1576	1454	0.923	7	84
		15	B1	1190	1091	0.917	7	85
		16	B1	510	484	0.950	7	86
		17	B1	139	125	0.898	7	87
		18	B2	3274	3019	0.922	7	88
		19	B2	3150	2937	0.932	7	89
		20	B2	1555	1410	0.907	7	90
		21	B2	1492	1364	0.914	7	91
		22	B2	1318	1216	0.923	7	92
		23	B2	953	891	0.935	7	93
		24	B2	556	530	0.953	7	94
CHCl3	Chloroform	1	A1	3311	3034	0.916	8	95
		2	A1	718	680	0.947	8	96
		3	A1	395	366	0.927	8	97
		4	E	1349	1220	0.904	8	98
		5	E	854	774	0.906	8	99
		6	E	282	260	0.922	8	100
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3189	2951	0.925	9	101
		2	A1	1518	1386	0.913	9	102
		3	A1	1162	1075	0.925	9	103
		4	A1	564	526	0.933	9	104
		5	A1	373	344	0.921	9	105
		6	A2	330	214	0.648	9	106
		7	E	3284	3014	0.918	9	107
		8	E	1573	1457	0.926	9	108
		9	E	1186	1088	0.918	9	109
		10	E	807	724	0.897	9	110
		11	E	368	351	0.954	9	111
		12	E	261	239	0.915	9	112
CH4	Methane	1	A1	3095	2917	0.943	10	113
		2	E	1615	1534	0.950	10	114
		3	T2	3214	3019	0.939	10	115
		4	T2	1411	1306	0.925	10	116
C2H6	Ethane	1	A1g	3122	2896	0.928	11	117
		2	A1g	1508	1388	0.921	11	118
		3	A1g	1052	995	0.946	11	119
		4	A1u	325	289	0.889	11	120
		5	A2u	3118	2915	0.935	11	121
		6	A2u	1479	1370	0.927	11	122
		7	Eg	3180	2969	0.934	11	123
		8	Eg	1575	1468	0.932	11	124
		9	Eg	1280	1190	0.929	11	125
		10	Eu	3202	2974	0.929	11	126
		11	Eu	1580	1460	0.924	11	127
		12	Eu	855	822	0.961	11	128
C2H4	Ethylene	1	Ag	3242	3026	0.933	12	129
		2	Ag	1759	1623	0.922	12	130
		3	Ag	1430	1342	0.939	12	131
		4	Au	1086	1023	0.942	12	132
		5	B1u	3221	2989	0.928	12	133
		6	B1u	1534	1444	0.941	12	134
		7	B2g	976	940	0.963	12	135
		8	B2u	3322	3105	0.935	12	136
		9	B2u	859	826	0.962	12	137
		10	B3g	3299	3086	0.936	12	138
		11	B3g	1281	1217	0.950	12	139
		12	B3u	1008	949	0.942	12	140
C2H2	Acetylene	1	Σg	3595	3374	0.939	13	141
		2	Σg	2117	1974	0.933	13	142
		3	Σu	3493	3289	0.942	13	143
		4	Πg	507	612	1.207	13	144
		5	Πu	783	730	0.932	13	145
CH3Cl	Methyl chloride	1	A1	3167	2966	0.937	14	146
		2	A1	1475	1355	0.918	14	147
		3	A1	781	732	0.937	14	148
		4	E	3268	3042	0.931	14	149
		5	E	1554	1455	0.936	14	150
		6	E	1091	1015	0.931	14	151
CH3NH2	methyl amine	1	A'	3568	3361	0.942	15	152
		2	A'	3167	2961	0.935	15	153
		3	A'	3074	2820	0.918	15	154
		4	A'	1757	1623	0.924	15	155
		5	A'	1575	1473	0.935	15	156
		6	A'	1532	1430	0.934	15	157
		7	A'	1237	1130	0.914	15	158
		8	A'	1115	1044	0.937	15	159
		9	A'	923	780	0.845	15	160
		10	A"	3653	3427	0.938	15	161
		11	A"	3207	2985	0.931	15	162
		12	A"	1592	1485	0.933	15	163
		13	A"	1414	1335	0.944	15	164
		14	A"	1011	1195	1.182	15	165
		15	A"	337	268	0.794	15	166
HCN	Hydrogen cyanide	1	Σ	3551	3312	0.933	16	167
		2	Σ	2252	2089	0.928	16	168
		3	Π	762	712	0.934	16	169
CH3SH	Methanethiol	1	A'	3238	3000	0.926	17	170
		2	A'	3147	2931	0.931	17	171
		3	A'	2786	2597	0.932	17	172
		4	A'	1562	1475	0.944	17	173
		5	A'	1458	1335	0.916	17	174
		6	A'	1162	1074	0.924	17	175
		7	A'	842	803	0.954	17	176
		8	A'	760	708	0.932	17	177
		9	A"	3237	3000	0.927	17	178
		10	A"	1550	1430	0.923	17	179
		11	A"	1037	976	0.941	17	180
C3H8	Propane	1	A1	3207	2977	0.928	18	181
		2	A1	3132	2962	0.946	18	182
		3	A1	3128	2887	0.923	18	183
		4	A1	1597	1476	0.924	18	184
		5	A1	1576	1462	0.927	18	185
		6	A1	1507	1392	0.924	18	186
		7	A1	1240	1158	0.934	18	187
		8	A1	921	869	0.944	18	188
		9	A1	383	369	0.962	18	189
		10	A2	3197	2967	0.928	18	190
		11	A2	1573	1451	0.922	18	191
		12	A2	1379	1278	0.927	18	192
		13	A2	952	940	0.987	18	193
		14	A2	232	216	0.931	18	194
		15	B1	3207	2973	0.927	18	195
		16	B1	3160	2968	0.939	18	196
		17	B1	1591	1472	0.925	18	197
		18	B1	1283	1192	0.929	18	198
		19	B1	782	748	0.956	18	199
		20	B1	289	268	0.927	18	200
		21	B2	3205	2968	0.926	18	201
		22	B2	3126	2887	0.924	18	202
		23	B2	1580	1464	0.926	18	203
		24	B2	1498	1378	0.920	18	204
		25	B2	1443	1338	0.927	18	205
		26	B2	1119	1054	0.942	18	206
		27	B2	976	922	0.945	18	207
CH3CCH	propyne	1	A1	3566	3334	0.935	19	208
		2	A1	3139	2918	0.929	19	209
		3	A1	2314	2124	0.918	19	210
		4	A1	1497	1382	0.923	19	211
		5	A1	974	931	0.956	19	212
		6	E	3215	3008	0.936	19	213
		7	E	1562	1452	0.929	19	214
		8	E	1105	1053	0.953	19	215
		9	E	617	633	1.025	19	216
		10	E	324	328	1.012	19	217
CH3CH2Cl	Ethyl chloride	1	A'	3221	2967	0.921	20	218
		2	A'	3196	2946	0.922	20	219
		3	A'	3144	2881	0.916	20	220
		4	A'	1583	1463	0.924	20	221
		5	A'	1576	1448	0.919	20	222
		6	A'	1502	1385	0.922	20	223
		7	A'	1411	1289	0.914	20	224
		8	A'	1147	1081	0.942	20	225
		9	A'	1043	974	0.934	20	226
		10	A'	724	677	0.935	20	227
		11	A'	349	336	0.964	20	228
		12	A"	3260	3014	0.924	20	229
		13	A"	3233	2986	0.924	20	230
		14	A"	1568	1448	0.923	20	231
		15	A"	1345	1251	0.930	20	232
		16	A"	1150	974	0.847	20	233
		17	A"	825	786	0.952	20	234
		18	A"	278	251	0.903	20	235
CH2CHCl	Ethene, chloro-	1	A'	3360	3121	0.929	21	236
		2	A'	3327	3086	0.928	21	237
		3	A'	3266	3030	0.928	21	238
		4	A'	1761	1608	0.913	21	239
		5	A'	1479	1368	0.925	21	240
		6	A'	1374	1279	0.931	21	241
		7	A'	1098	1030	0.938	21	242
		8	A'	763	720	0.943	21	243
		9	A'	415	395	0.952	21	244
		10	A"	1025	941	0.918	21	245
		11	A"	971	896	0.923	21	246
		12	A"	660	620	0.940	21	247
CH2CHF	Ethene, fluoro-	1	A'	3379	3115	0.922	22	248
		2	A'	3325	3080	0.926	22	249
		3	A'	3282	3052	0.930	22	250
		4	A'	1812	1654	0.913	22	251
		5	A'	1489	1380	0.927	22	252
		6	A'	1393	1306	0.937	22	253
		7	A'	1232	1156	0.939	22	254
		8	A'	986	929	0.942	22	255
		9	A'	497	483	0.971	22	256
		10	A"	1013	940	0.928	22	257
		11	A"	924	863	0.934	22	258
		12	A"	759	711	0.937	22	259
CH3CH2NH2	Ethylamine	1	A'	3575	3345	0.936	23	260
		2	A'	3204	2985	0.932	23	261
		3	A'	3146	2840	0.903	23	262
		4	A'	3125	2860	0.915	23	263
		5	A'	1764	1622	0.920	23	264
		6	A'	1591	1487	0.934	23	265
		7	A'	1574	1465	0.931	23	266
		8	A'	1498	1378	0.920	23	267
		9	A'	1454	1397	0.960	23	268
		10	A'	1218	1016	0.834	23	269
		11	A'	1133	1086	0.958	23	270
		12	A'	959	892	0.930	23	271
		13	A'	925	773	0.836	23	272
		14	A'	419	403	0.961	23	273
		15	A"	3661	3412	0.932	23	274
		16	A"	3206	2924	0.912	23	275
		17	A"	3180	2906	0.914	23	276
		18	A"	1579	1455	0.921	23	277
		19	A"	1455	1238	0.851	23	278
		20	A"	1339	1293	0.966	23	279
		21	A"	1052	1117	1.062	23	280
		22	A"	811	816	1.007	23	281
		23	A"	319	259	0.812	23	282
		24	A"	270	218	0.808	23	283
CH3CN	Acetonitrile	1	A1	3162	2954	0.934	24	284
		2	A1	2462	2267	0.921	24	285
		3	A1	1497	1385	0.925	24	286
		4	A1	962	920	0.956	24	287
		5	E	3248	3009	0.926	24	288
		6	E	1556	1448	0.931	24	289
		7	E	1115	1041	0.933	24	290
		8	E	383	362	0.944	24	291
CH3CHO	Acetaldehyde	1	A'	3260	3014	0.925	25	292
		2	A'	3139	2923	0.931	25	293
		3	A'	3049	2716	0.891	25	294
		4	A'	1916	1743	0.910	25	295
		5	A'	1548	1433	0.926	25	296
		6	A'	1501	1395	0.929	25	297
		7	A'	1469	1352	0.920	25	298
		8	A'	1187	1114	0.938	25	299
		9	A'	942	867	0.920	25	300
		10	A'	527	509	0.967	25	301
		11	A"	3206	2964	0.925	25	302
		12	A"	1554	1431	0.921	25	303
		13	A"	1200	1102	0.918	25	304
		14	A"	818	764	0.935	25	305
		15	A"	147	150	1.020	25	306
CH3CH2SH	ethanethiol	1	A'	3219	2966	0.921	26	307
		2	A'	3169	2872	0.906	26	308
		3	A'	3142	2872	0.914	26	309
		4	A'	2809	2580	0.919	26	310
		5	A'	1587	1453	0.916	26	311
		6	A'	1578	1453	0.921	26	312
		7	A'	1502	1385	0.922	26	313
		8	A'	1397	1309	0.937	26	314
		9	A'	1175	1097	0.933	26	315
		10	A'	1050	978	0.931	26	316
		11	A'	918	870	0.948	26	317
		12	A'	724	660	0.912	26	318
		13	A'	320	332	1.039	26	319
		14	A"	3232	2966	0.918	26	320
		15	A"	3212	2930	0.912	26	321
		16	A"	1576	1453	0.922	26	322
		17	A"	1339	1269	0.948	26	323
		18	A"	1116	1049	0.940	26	324
		19	A"	830	745	0.898	26	325
CH2Cl2	Methylene chloride	1	A1	3240	2999	0.926	27	326
		2	A1	1552	1467	0.945	27	327
		3	A1	761	717	0.942	27	328
		4	A1	304	282	0.929	27	329
		5	A2	1264	1153	0.912	27	330
		6	B1	3317	3040	0.916	27	331
		7	B1	961	898	0.935	27	332
		8	B2	1396	1268	0.908	27	333
		9	B2	831	758	0.913	27	334
CH2F2	Methane, difluoro-	1	A1	3192	2948	0.924	28	335
		2	A1	1636	1508	0.922	28	336
		3	A1	1184	1111	0.939	28	337
		4	A1	539	529	0.981	28	338
		5	A2	1335	1262	0.946	28	339
		6	B1	3266	3014	0.923	28	340
		7	B1	1242	1178	0.949	28	341
		8	B2	1554	1435	0.923	28	342
		9	B2	1202	1090	0.907	28	343
HNCO	Isocyanic acid	1	A'	3795	3538	0.932	29	344
		2	A'	2413	2269	0.940	29	345
		3	A'	1388	1327	0.956	29	346
		4	A'	815	777	0.953	29	347
		5	A'	575	577	1.004	29	348
		6	A"	645	656	1.018	29	349
CS2	Carbon disulfide	1	Σg	706	658	0.932	30	350
		2	Σu	1602	1535	0.958	30	351
		3	Πu	421	397	0.943	30	352
CH3SCH3	Dimethyl sulfide	1	A1	3245	2998	0.924	31	353
		2	A1	3145	2930	0.932	31	354
		3	A1	1573	1444	0.918	31	355
		4	A1	1474	1331	0.903	31	356
		5	A1	1123	973	0.867	31	357
		6	A1	747	695	0.930	31	358
		7	A1	283	282	0.997	31	359
		8	A2	3231	2952	0.914	31	360
		9	A2	1546	1420	0.918	31	361
		10	A2	1023	919	0.898	31	362
		12	B1	3225	2970	0.921	31	363
		13	B1	1557	1439	0.924	31	364
		14	B1	1060	973	0.918	31	365
		15	B1	195	182	0.933	31	366
		16	B2	3246	2998	0.924	31	367
		17	B2	3145	2930	0.932	31	368
		18	B2	1564	1444	0.923	31	369
		19	B2	1450	1315	0.907	31	370
		20	B2	978	903	0.923	31	371
		21	B2	805	743	0.923	31	372
C3H6	Cyclopropane	1	A1'	3248	3038	0.935	32	373
		2	A1'	1614	1479	0.916	32	374
		3	A1'	1280	1188	0.928	32	375
		4	A1"	1216	1126	0.926	32	376
		5	A2'	1155	1070	0.927	32	377
		6	A2"	3333	3103	0.931	32	378
		7	A2"	896	854	0.954	32	379
		8	E'	3235	3025	0.935	32	380
		9	E'	1552	1438	0.926	32	381
		10	E'	1139	1029	0.903	32	382
		11	E'	945	866	0.916	32	383
		12	E"	3314	3082	0.930	32	384
		13	E"	1276	1188	0.931	32	385
		14	E"	781	739	0.946	32	386
C2H4O	Ethylene oxide	1	A1	3220	3006	0.934	33	387
		2	A1	1632	1498	0.918	33	388
		3	A1	1369	1271	0.928	33	389
		4	A1	1233	1120	0.909	33	390
		5	A1	955	877	0.919	33	391
		6	A2	3294	3063	0.930	33	392
		7	A2	1236	1300	1.052	33	393
		8	A2	1094	860	0.786	33	394
		9	B1	3309	3065	0.926	33	395
		10	B1	1222	1142	0.934	33	396
		11	B1	856	822	0.960	33	397
		12	B2	3208	3006	0.937	33	398
		13	B2	1583	1472	0.930	33	399
		14	B2	1210	1151	0.951	33	400
		15	B2	924	892	0.965	33	401
CH3CHClCH3	Propane, 2-chloro-	1	A'	3253	3005	0.924	34	402
		2	A'	3235	2955	0.914	34	403
		3	A'	3212	2927	0.911	34	404
		4	A'	3156	2878	0.912	34	405
		5	A'	1594	1472	0.923	34	406
		6	A'	1582	1454	0.919	34	407
		7	A'	1516	1390	0.917	34	408
		8	A'	1386	1270	0.916	34	409
		9	A'	1260	1163	0.923	34	410
		10	A'	1152	1065	0.924	34	411
		11	A'	953	888	0.932	34	412
		12	A'	678	633	0.933	34	413
		13	A'	445	418	0.940	34	414
		14	A'	357	336	0.941	34	415
		15	A'	288	253	0.878	34	416
		16	A"	3249	2997	0.923	34	417
		17	A"	3227	2985	0.925	34	418
		18	A"	3150	2947	0.935	34	419
		19	A"	1575	1472	0.935	34	420
		20	A"	1570	1454	0.926	34	421
		21	A"	1504	1377	0.916	34	422
		22	A"	1440	1334	0.926	34	423
		23	A"	1215	1123	0.924	34	424
		24	A"	1010	972	0.962	34	425
		25	A"	992	936	0.943	34	426
		26	A"	341	317	0.930	34	427
		27	A"	258	276	1.069	34	428
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3296	3035	0.921	35	429
		2	A1	1777	1627	0.915	35	430
		3	A1	1487	1400	0.941	35	431
		4	A1	641	603	0.941	35	432
		5	A1	317	299	0.943	35	433
		6	A2	739	686	0.929	35	434
		7	B1	969	875	0.903	35	435
		8	B1	497	460	0.925	35	436
		9	B2	3392	3130	0.923	35	437
		10	B2	1178	1095	0.929	35	438
		11	B2	857	800	0.934	35	439
		12	B2	396	372	0.938	35	440
CH3COCl	Acetyl Chloride	1	A'	3285	3027	0.921	36	441
		2	A'	3175	2948	0.929	36	442
		3	A'	1981	1818	0.918	36	443
		4	A'	1553	1415	0.911	36	444
		5	A'	1489	1368	0.918	36	445
		6	A'	1194	1108	0.928	36	446
		7	A'	1030	956	0.928	36	447
		8	A'	655	604	0.923	36	448
		9	A'	482	445	0.923	36	449
		10	A'	362	348	0.961	36	450
		11	A"	3257	2990	0.918	36	451
		12	A"	1555	1431	0.920	36	452
		13	A"	1113	1032	0.927	36	453
		14	A"	546	518	0.948	36	454
		15	A"	145	166	1.141	36	455
CCl2O	Phosgene	1	A1	1975	1827	0.925	37	456
		2	A1	615	567	0.922	37	457
		3	A1	324	285	0.879	37	458
		4	B1	621	580	0.933	37	459
		5	B2	947	849	0.896	37	460
		6	B2	477	440	0.922	37	461
CHF3	Methane, trifluoro-	1	A1	3299	3036	0.920	38	462
		2	A1	1213	1117	0.921	38	463
		3	A1	728	700	0.961	38	464
		4	E	1509	1372	0.909	38	465
		5	E	1271	1152	0.906	38	466
		6	E	523	507	0.970	38	467
N(CH3)3	Trimethylamine	1	A1	3192	2953	0.925	39	468
		2	A1	3069	2775	0.904	39	469
		3	A1	1597	1459	0.913	39	470
		4	A1	1575	1444	0.917	39	471
		5	A1	1284	1186	0.924	39	472
		6	A1	889	828	0.932	39	473
		7	A1	384	367	0.956	39	474
		8	A2	3229	2977	0.922	39	475
		9	A2	1583	1453	0.918	39	476
		10	A2	1122	1046	0.932	39	477
		11	A2	259	255	0.982	39	478
		12	E	3235	2981	0.921	39	479
		13	E	3186	2953	0.927	39	480
		14	E	3056	2776	0.908	39	481
		15	E	1603	1471	0.918	39	482
		16	E	1575	1444	0.917	39	483
		17	E	1532	1409	0.920	39	484
		18	E	1392	1275	0.916	39	485
		19	E	1182	1103	0.934	39	486
		20	E	1124	1043	0.928	39	487
		21	E	446	424	0.950	39	488
		22	E	287	281	0.979	39	489
CFCl3	Trichloromonofluoromethane	1	A1	1207	1085	0.899	40	490
		2	A1	571	535	0.937	40	491
		3	A1	377	350	0.927	40	492
		4	E	940	847	0.901	40	493
		5	E	423	394	0.932	40	494
		6	E	265	241	0.908	40	495
CF2Cl2	difluorodichloromethane	1	A1	1222	1101	0.901	41	496
		2	A1	703	667	0.949	41	497
		3	A1	483	458	0.948	41	498
		4	A1	282	262	0.929	41	499
		5	A2	342	322	0.942	41	500
		6	B1	1007	902	0.895	41	501
		7	B1	463	437	0.944	41	502
		8	B2	1298	1159	0.893	41	503
		9	B2	458	446	0.974	41	504
CF3Cl	Methane, chlorotrifluoro-	1	A1	1215	1105	0.909	42	505
		2	A1	827	781	0.944	42	506
		3	A1	505	476	0.943	42	507
		4	E	1356	1212	0.894	42	508
		5	E	582	563	0.968	42	509
		6	E	366	350	0.955	42	510
CF4	Carbon tetrafluoride	1	A1	964	909	0.943	43	511
		2	E	449	435	0.968	43	512
		3	T2	1415	1280	0.905	43	513
		4	T2	653	631	0.966	43	514
C2F6	hexafluoroethane	1	A1g	1587	1420	0.895	44	515
		2	A1g	863	809	0.937	44	516
		3	A1g	370	349	0.944	44	517
		4	A1u	71	68	0.963	44	518
		5	A2u	1213	1117	0.921	44	519
		6	A2u	747	714	0.956	44	520
		7	Eg	1384	1237	0.894	44	521
		8	Eg	654	620	0.948	44	522
		9	Eg	400	380	0.950	44	523
		10	Eu	1394	1251	0.897	44	524
		11	Eu	544	523	0.960	44	525
		12	Eu	224	216	0.966	44	526
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3242	2974	0.917	45	527
		2	A'	3233	2953	0.913	45	528
		3	A'	3193	2940	0.921	45	529
		4	A'	3157	2876	0.911	45	530
		5	A'	3039	2757	0.907	45	531
		6	A'	1937	1752	0.905	45	532
		7	A'	1605	1474	0.918	45	533
		8	A'	1599	1449	0.906	45	534
		9	A'	1520	1399	0.920	45	535
		10	A'	1502	1381	0.919	45	536
		11	A'	1402	1329	0.948	45	537
		12	A'	1259	1182	0.939	45	538
		13	A'	1251	1138	0.909	45	539
		14	A'	986	922	0.935	45	540
		15	A'	892	800	0.897	45	541
		16	A'	570	632	1.108	45	542
		17	A'	371	395	1.064	45	543
		18	A'	347	272	0.784	45	544
		19	A'	249	212	0.852	45	545
		20	A"	3240	2990	0.923	45	546
		21	A"	3227	2982	0.924	45	547
		22	A"	3153	2885	0.915	45	548
		23	A"	1587	1467	0.924	45	549
		24	A"	1583	1452	0.917	45	550
		25	A"	1500	1437	0.958	45	551
		26	A"	1433	1290	0.901	45	552
		27	A"	1214	1109	0.913	45	553
		28	A"	1046	965	0.923	45	554
		29	A"	1013	942	0.930	45	555
		30	A"	984	933	0.949	45	556
		31	A"	345	351	1.017	45	557
		32	A"	226	227	1.003	45	558
		33	A"	63	75	1.199	45	559
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3303	3022	0.915	46	560
		2	A	3266	3004	0.920	46	561
		3	A	3261	2991	0.917	46	562
		4	A	3242	2970	0.916	46	563
		5	A	3233	2949	0.912	46	564
		6	A	3175	2908	0.916	46	565
		7	A	1592	1462	0.918	46	566
		8	A	1586	1459	0.920	46	567
		9	A	1575	1446	0.918	46	568
		10	A	1518	1391	0.916	46	569
		11	A	1469	1347	0.917	46	570
		12	A	1421	1286	0.905	46	571
		13	A	1358	1238	0.912	46	572
		14	A	1304	1181	0.906	46	573
		15	A	1217	1120	0.921	46	574
		16	A	1168	1076	0.922	46	575
		17	A	1103	1023	0.927	46	576
		18	A	975	890	0.913	46	577
		19	A	930	850	0.914	46	578
		20	A	818	750	0.917	46	579
		21	A	740	685	0.925	46	580
		22	A	434	417	0.960	46	581
		23	A	376	358	0.952	46	582
		24	A	301	285	0.945	46	583
		25	A	267	250	0.936	46	584
		26	A	221	203	0.918	46	585
		27	A	119	108	0.909	46	586
CHClCCl2	Trichloroethylene	1	A'	3369	3082	0.915	47	587
		2	A'	1779	1586	0.891	47	588
		3	A'	1370	1247	0.910	47	589
		4	A'	1024	931	0.909	47	590
		5	A'	907	840	0.926	47	591
		6	A'	673	630	0.936	47	592
		7	A'	411	384	0.934	47	593
		8	A'	295	277	0.939	47	594
		9	A'	184	178	0.969	47	595
		10	A"	891	780	0.876	47	596
		11	A"	508	451	0.888	47	597
		12	A"	221	215	0.974	47	598
CH3COOCH3	methyl acetate	1	A'	3303	3035	0.919	48	599
		2	A'	3301	3031	0.918	48	600
		3	A'	3194	2966	0.929	48	601
		4	A'	3185	2964	0.931	48	602
		5	A'	1947	1771	0.910	48	603
		6	A'	1596	1460	0.915	48	604
		7	A'	1573	1440	0.915	48	605
		8	A'	1566	1430	0.913	48	606
		9	A'	1505	1375	0.914	48	607
		10	A'	1389	1248	0.899	48	608
		11	A'	1285	1159	0.902	48	609
		12	A'	1165	1060	0.910	48	610
		13	A'	1054	980	0.929	48	611
		14	A'	921	844	0.916	48	612
		15	A'	678	639	0.942	48	613
		16	A'	443	429	0.969	48	614
		17	A'	299	303	1.012	48	615
		18	A"	3280	3005	0.916	48	616
		19	A"	3260	2994	0.918	48	617
		20	A"	1586	1460	0.921	48	618
		21	A"	1570	1430	0.911	48	619
		22	A"	1248	1187	0.951	48	620
		23	A"	1136	1036	0.912	48	621
		24	A"	639	607	0.950	48	622
		25	A"	188	187	0.997	48	623
		26	A"	161	136	0.843	48	624
		27	A"	87	110	1.269	48	625
CH3CH2CH2CH3	Butane	1	Ag	3218	2965	0.921	49	626
		1	A	3230	2965	0.918	49	627
		2	Ag	3143	2872	0.914	49	628
		2	A	3215	2872	0.893	49	629
		3	Ag	3128	2853	0.912	49	630
		3	A	3169	2853	0.900	49	631
		4	Ag	1595	1460	0.915	49	632
		4	A	3147	1460	0.464	49	633
		5	Ag	1582	1442	0.912	49	634
		5	A	3134	1442	0.460	49	635
		6	Ag	1509	1382	0.916	49	636
		6	A	1602	1382	0.863	49	637
		7	Ag	1488	1361	0.914	49	638
		7	A	1598	1361	0.852	49	639
		8	Ag	1235	1151	0.932	49	640
		8	A	1580	1151	0.728	49	641
		9	Ag	1130	1059	0.937	49	642
		9	A	1508	1059	0.702	49	643
		10	Ag	889	837	0.941	49	644
		10	A	1471	837	0.569	49	645
		11	Ag	445	425	0.956	49	646
		11	A	1385	425	0.307	49	647
		12	Au	3217	2968	0.923	49	648
		12	A	1269	2968	2.339	49	649
		13	Au	3177	2930	0.922	49	650
		13	A	1152	2930	2.544	49	651
		14	Au	1590	1461	0.919	49	652
		14	A	1050	1461	1.392	49	653
		15	Au	1361	1257	0.923	49	654
		15	A	880	1257	1.429	49	655
		16	Au	1010	948	0.938	49	656
		16	A	836	948	1.133	49	657
		17	Au	767	731	0.954	49	658
		17	A	336	731	2.173	49	659
		18	Au	237	194	0.817	49	660
		18	A	281	194	0.691	49	661
		19	Au	126	102	0.810	49	662
		19	A	116	102	0.880	49	663
		20	Bg	3214	2965	0.923	49	664
		20	B	3222	2965	0.920	49	665
		21	Bg	3157	2912	0.923	49	666
		21	B	3216	2912	0.905	49	667
		22	Bg	1589	1460	0.919	49	668
		22	B	3174	1460	0.460	49	669
		23	Bg	1401	1300	0.928	49	670
		23	B	3143	1300	0.414	49	671
		24	Bg	1284	1180	0.919	49	672
		24	B	3131	1180	0.377	49	673
		25	Bg	852	803	0.942	49	674
		25	B	1597	803	0.503	49	675
		26	Bg	274	225	0.821	49	676
		26	B	1589	225	0.142	49	677
		27	Bu	3219	2968	0.922	49	678
		27	B	1578	2968	1.881	49	679
		28	Bu	3140	2870	0.914	49	680
		28	B	1511	2870	1.899	49	681
		29	Bu	3134	2853	0.910	49	682
		29	B	1452	2853	1.965	49	683
		30	Bu	1603	1461	0.911	49	684
		30	B	1360	1461	1.074	49	685
		31	Bu	1583	1461	0.923	49	686
		31	B	1221	1461	1.197	49	687
		32	Bu	1508	1379	0.915	49	688
		32	B	1024	1379	1.347	49	689
		33	Bu	1397	1290	0.924	49	690
		33	B	1017	1290	1.269	49	691
		34	Bu	1081	1009	0.933	49	692
		34	B	786	1009	1.284	49	693
		35	Bu	1029	964	0.937	49	694
		35	B	455	964	2.116	49	695
		36	Bu	272	271	0.995	49	696
		36	B	226	271	1.199	49	697
CH2CHCHCH2	1,3-Butadiene	1	Ag	3346	3087	0.923	50	698
		2	Ag	3266	3003	0.919	50	699
		3	Ag	3250	2992	0.921	50	700
		4	Ag	1829	1630	0.891	50	701
		5	Ag	1552	1438	0.927	50	702
		6	Ag	1381	1280	0.927	50	703
		7	Ag	1288	1196	0.929	50	704
		8	Ag	938	894	0.953	50	705
		9	Ag	534	512	0.959	50	706
		10	Au	1094	1013	0.926	50	707
		11	Au	986	908	0.921	50	708
		12	Au	553	522	0.944	50	709
		13	Au	159	162	1.021	50	710
		14	Bg	1045	976	0.934	50	711
		15	Bg	987	912	0.924	50	712
		16	Bg	807	770	0.954	50	713
		17	Bu	3346	3101	0.927	50	714
		18	Bu	3265	3055	0.936	50	715
		19	Bu	3256	2984	0.916	50	716
		20	Bu	1752	1596	0.911	50	717
		21	Bu	1490	1381	0.927	50	718
		22	Bu	1384	1294	0.935	50	719
		23	Bu	1050	990	0.943	50	720
		24	Bu	307	301	0.982	50	721
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3224	2957	0.917	51	722
		2	Ag	1582	1445	0.913	51	723
		3	Ag	1448	1304	0.901	51	724
		4	Ag	1127	1052	0.934	51	725
		5	Ag	840	754	0.898	51	726
		6	Ag	319	300	0.940	51	727
		7	Au	3302	3005	0.910	51	728
		8	Au	1228	1123	0.914	51	729
		9	Au	817	773	0.946	51	730
		10	Au	128	123	0.962	51	731
		11	Bg	3282	3005	0.916	51	732
		12	Bg	1374	1264	0.920	51	733
		13	Bg	1086	989	0.911	51	734
		14	Bu	3228	2983	0.924	51	735
		15	Bu	1582	1461	0.924	51	736
		16	Bu	1351	1232	0.912	51	737
		17	Bu	790	728	0.921	51	738
		18	Bu	230	222	0.967	51	739
C3H3N	acrylonitrile	1	A'	3374	3125	0.926	52	740
		2	A'	3313	3078	0.929	52	741
		3	A'	3281	3042	0.927	52	742
		4	A'	2462	2239	0.910	52	743
		5	A'	1782	1615	0.906	52	744
		6	A'	1518	1416	0.933	52	745
		7	A'	1385	1282	0.926	52	746
		8	A'	1164	1096	0.942	52	747
		9	A'	915	869	0.949	52	748
		10	A'	597	570	0.955	52	749
		11	A'	245	242	0.987	52	750
		12	A"	1050	972	0.926	52	751
		13	A"	1040	954	0.918	52	752
		14	A"	734	683	0.931	52	753
		15	A"	361	362	1.004	52	754
C3H6O	2-Propen-1-ol	1	A	3920	3675	0.938	53	755
		2	A	3347	3102	0.927	53	756
		3	A	3283	3022	0.921	53	757
		4	A	3261	2995	0.919	53	758
		5	A	3144	2934	0.933	53	759
		6	A	3101	2866	0.924	53	760
		7	A	1822	1654	0.908	53	761
		8	A	1613	1453	0.901	53	762
		9	A	1558	1414	0.907	53	763
		10	A	1503	1384	0.920	53	764
		11	A	1378	1320	0.958	53	765
		12	A	1338	1293	0.966	53	766
		13	A	1307	1191	0.911	53	767
		14	A	1221	1132	0.927	53	768
		15	A	1148	1110	0.967	53	769
		16	A	1079	1038	0.961	53	770
		17	A	1027	995	0.969	53	771
		18	A	1005	919	0.914	53	772
		19	A	965	885	0.917	53	773
		20	A	682	606	0.888	53	774
		21	A	467	554	1.188	53	775
		22	A	347	377	1.088	53	776
		23	A	280	277	0.990	53	777
		24	A	117	188	1.612	53	778
C2H2O2	Ethanedial	1	Ag	3137	2843	0.906	54	779
		2	Ag	1934	1745	0.902	54	780
		3	Ag	1446	1338	0.925	54	781
		4	Ag	1154	1065	0.923	54	782
		5	Ag	591	551	0.932	54	783
		6	Au	859	801	0.932	54	784
		7	Au	151	127	0.842	54	785
		8	Bg	1126	1048	0.931	54	786
		9	Bu	3133	2835	0.905	54	787
		10	Bu	1901	1732	0.911	54	788
		11	Bu	1410	1312	0.931	54	789
		12	Bu	351	339	0.965	54	790
CH3OCHO	methyl formate	1	A'	3295	3045	0.924	55	791
		2	A'	3163	2969	0.939	55	792
		3	A'	3124	2943	0.942	55	793
		4	A'	1969	1754	0.891	55	794
		5	A'	1591	1454	0.914	55	795
		6	A'	1570	1445	0.920	55	796
		7	A'	1511	1371	0.907	55	797
		8	A'	1335	1207	0.904	55	798
		9	A'	1217	1166	0.958	55	799
		10	A'	1109	925	0.834	55	800
		11	A'	664	767	1.155	55	801
		12	A'	362	318	0.879	55	802
		13	A"	3240	3012	0.930	55	803
		14	A"	1591	1443	0.907	55	804
		15	A"	1238	1168	0.944	55	805
		16	A"	1109	1032	0.930	55	806
		17	A"	175	332	1.896	55	807
		18	A"	60	130	2.157	55	808
C3H2N2	Malononitrile	1	A1	3191	2935	0.920	56	809
		2	A1	2507	2275	0.907	56	810
		3	A1	1546	1395	0.902	56	811
		4	A1	949	890	0.938	56	812
		5	A1	609	582	0.956	56	813
		6	A1	153	167	1.088	56	814
		7	A2	1312	1220	0.930	56	815
		8	A2	387	367	0.947	56	816
		9	B1	3241	2968	0.916	56	817
		10	B1	1003	933	0.930	56	818
		11	B1	355	337	0.949	56	819
		12	B2	2502	2275	0.909	56	820
		13	B2	1433	1318	0.920	56	821
		14	B2	1040	982	0.944	56	822
		15	B2	386	366	0.948	56	823
C4H5N	Pyrrole	1	A1	3809	3531	0.927	57	824
		2	A1	3389	3149	0.929	57	825
		3	A1	3367	3128	0.929	57	826
		4	A1	1599	1472	0.921	57	827
		5	A1	1513	1401	0.926	57	828
		6	A1	1236	1148	0.929	57	829
		7	A1	1150	1075	0.934	57	830
		8	A1	1092	1017	0.932	57	831
		9	A1	936	882	0.942	57	832
		10	A2	892	864	0.969	57	833
		11	A2	737	692	0.939	57	834
		12	A2	642	614	0.956	57	835
		13	B1	874	827	0.946	57	836
		14	B1	778	722	0.928	57	837
		15	B1	663	621	0.936	57	838
		16	B1	476	475	0.997	57	839
		17	B2	3383	3143	0.929	57	840
		18	B2	3355	3119	0.930	57	841
		19	B2	1685	1519	0.901	57	842
		20	B2	1557	1424	0.915	57	843
		21	B2	1385	1288	0.930	57	844
		22	B2	1226	1134	0.925	57	845
		23	B2	1135	1049	0.925	57	846
		24	B2	913	866	0.948	57	847
C4H4O	Furan	1	A1	3416	3161	0.925	58	848
		2	A1	3383	3140	0.928	58	849
		3	A1	1624	1491	0.918	58	850
		4	A1	1507	1384	0.919	58	851
		5	A1	1231	1140	0.926	58	852
		6	A1	1145	1066	0.931	58	853
		7	A1	1072	995	0.928	58	854
		8	A1	922	871	0.945	58	855
		9	A2	891	838	0.940	58	856
		10	A2	787	728	0.925	58	857
		11	A2	623	603	0.968	58	858
		12	B1	896	863	0.964	58	859
		13	B1	809	745	0.920	58	860
		14	B1	641	613	0.957	58	861
		15	B2	3410	3154	0.925	58	862
		16	B2	3372	3129	0.928	58	863
		17	B2	1711	1556	0.909	58	864
		18	B2	1362	1267	0.930	58	865
		19	B2	1298	1180	0.909	58	866
		20	B2	1133	1040	0.918	58	867
		21	B2	926	873	0.943	58	868
C4H4S	Thiophene	1	A1	3377	3126	0.926	59	869
		2	A1	3340	3098	0.927	59	870
		3	A1	1550	1409	0.909	59	871
		4	A1	1487	1360	0.914	59	872
		5	A1	1174	1083	0.922	59	873
		6	A1	1100	1036	0.942	59	874
		7	A1	887	872	0.983	59	875
		8	A1	644	608	0.944	59	876
		9	A2	949	867	0.914	59	877
		10	A2	744	688	0.924	59	878
		11	A2	585	567	0.970	59	879
		12	B1	942	839	0.891	59	880
		13	B1	770	712	0.925	59	881
		14	B1	470	452	0.962	59	882
		15	B2	3374	3125	0.926	59	883
		16	B2	3326	3086	0.928	59	884
		17	B2	1675	1504	0.898	59	885
		18	B2	1359	1256	0.924	59	886
		19	B2	1176	1085	0.923	59	887
		20	B2	931	903	0.969	59	888
		21	B2	795	751	0.944	59	889
CH2CHCH3	Propene	1	A'	3327	3090	0.929	60	890
		2	A'	3250	3013	0.927	60	891
		3	A'	3237	2991	0.924	60	892
		4	A'	3212	2954	0.920	60	893
		5	A'	3126	2871	0.918	60	894
		6	A'	1804	1650	0.915	60	895
		7	A'	1577	1470	0.932	60	896
		8	A'	1528	1420	0.930	60	897
		9	A'	1490	1378	0.925	60	898
		10	A'	1384	1297	0.937	60	899
		11	A'	1248	1171	0.938	60	900
		12	A'	990	963	0.973	60	901
		13	A'	969	920	0.950	60	902
		14	A'	439	428	0.974	60	903
		15	A"	3187	2954	0.927	60	904
		16	A"	1562	1443	0.924	60	905
		17	A"	1128	1045	0.927	60	906
		18	A"	1065	991	0.931	60	907
		19	A"	977	912	0.933	60	908
		20	A"	608	578	0.950	60	909
		21	A"	199	174	0.874	60	910
CH3OCH3	Dimethyl ether	1	A1	3240	2996	0.925	61	911
		2	A1	3100	2817	0.909	61	912
		3	A1	1604	1464	0.913	61	913
		4	A1	1575	1452	0.922	61	914
		5	A1	1333	1244	0.933	61	915
		6	A1	1007	928	0.922	61	916
		7	A1	435	418	0.961	61	917
		8	A2	3149	2952	0.938	61	918
		9	A2	1570	1464	0.933	61	919
		10	A2	1218	1150	0.944	61	920
		11	A2	216	203	0.939	61	921
		12	B1	3147	2925	0.930	61	922
		13	B1	1581	1464	0.926	61	923
		14	B1	1256	1179	0.939	61	924
		15	B1	266	242	0.909	61	925
		16	B2	3238	2996	0.925	61	926
		17	B2	3087	2817	0.913	61	927
		18	B2	1586	1464	0.923	61	928
		19	B2	1539	1452	0.943	61	929
		20	B2	1283	1227	0.957	61	930
		21	B2	1181	1102	0.933	61	931
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3257	2989	0.918	62	932
		2	A1	3232	2941	0.910	62	933
		3	A1	3136	2911	0.928	62	934
		4	A1	1828	1661	0.909	62	935
		5	A1	1591	1470	0.924	62	936
		6	A1	1532	1416	0.924	62	937
		7	A1	1500	1366	0.911	62	938
		8	A1	1143	1064	0.931	62	939
		9	A1	856	801	0.936	62	940
		10	A1	392	383	0.977	62	941
		11	A2	3189	2970	0.931	62	942
		12	A2	1561	1459	0.935	62	943
		13	A2	1077	1076	1.000	62	944
		14	A2	739			62	945
		15	A2	174	193	1.107	62	946
		16	B1	3193	2945	0.922	62	947
		17	B1	1577	1444	0.915	62	948
		18	B1	1171	1079	0.922	62	949
		19	B1	967	890	0.920	62	950
		20	B1	452	429	0.950	62	951
		21	B1	211	196	0.929	62	952
		22	B2	3335	3086	0.925	62	953
		23	B2	3230	2980	0.922	62	954
		24	B2	3130	2893	0.924	62	955
		25	B2	1577	1458	0.924	62	956
		26	B2	1508	1381	0.916	62	957
		27	B2	1373	1282	0.934	62	958
		28	B2	1034	1043	1.009	62	959
		29	B2	1018	974	0.957	62	960
		30	B2	453	430	0.950	62	961
CH3CH2CHO	Propanal	1	A'	3243	2981	0.919	63	962
		2	A'	3167	2904	0.917	63	963
		3	A'	3135	2895	0.924	63	964
		4	A'	3058	2809	0.918	63	965
		5	A'	1924	1743	0.906	63	966
		6	A'	1589	1460	0.919	63	967
		7	A'	1555	1416	0.910	63	968
		8	A'	1516	1390	0.917	63	969
		9	A'	1493	1376	0.922	63	970
		10	A'	1460	1335	0.915	63	971
		11	A'	1175	1093	0.930	63	972
		12	A'	1058	993	0.939	63	973
		13	A'	909	848	0.932	63	974
		14	A'	702	668	0.952	63	975
		15	A'	275	271	0.987	63	976
		16	A"	3251	2992	0.920	63	977
		17	A"	3166	2942	0.929	63	978
		18	A"	1585	1451	0.915	63	979
		19	A"	1352	1250	0.925	63	980
		20	A"	1220	1118	0.916	63	981
		21	A"	952	892	0.937	63	982
		22	A"	717	660	0.920	63	983
		23	A"	246	220	0.895	63	984
		24	A"	141	135	0.959	63	985
C4H9N	Pyrrolidine	1	A'	3656	3356	0.918	64	986
		2	A'	3244	2975	0.917	64	987
		3	A'	3211	2927	0.912	64	988
		4	A'	3192	2889	0.905	64	989
		5	A'	3078	2824	0.918	64	990
		6	A'	1632	1484	0.909	64	991
		7	A'	1606	1447	0.901	64	992
		8	A'	1489	1292	0.868	64	993
		9	A'	1407	1273	0.905	64	994
		10	A'	1328	1228	0.925	64	995
		11	A'	1305	1181	0.905	64	996
		12	A'	1135	974	0.858	64	997
		13	A'	1061	920	0.867	64	998
		14	A'	1004	901	0.897	64	999
		15	A'	959	871	0.908	64	1000
		16	A'	942	832	0.883	64	1001
		17	A'	816	789	0.967	64	1002
		18	A'	610	579	0.949	64	1003
		19	A'	309	299	0.967	64	1004
		20	A"	3224	2967	0.920	64	1005
		21	A"	3205	2916	0.910	64	1006
		22	A"	3181	2879	0.905	64	1007
		23	A"	3073	2818	0.917	64	1008
		24	A"	1614	1459	0.904	64	1009
		25	A"	1583	1412	0.892	64	1010
		26	A"	1529	1341	0.877	64	1011
		27	A"	1413	1268	0.897	64	1012
		28	A"	1391	1211	0.871	64	1013
		29	A"	1324	1203	0.909	64	1014
		30	A"	1277	1171	0.917	64	1015
		31	A"	1208	1099	0.910	64	1016
		32	A"	1173	1023	0.872	64	1017
		33	A"	990	883	0.892	64	1018
		34	A"	921	848	0.921	64	1019
		35	A"	663	600	0.905	64	1020
		36	A"	64	65	1.015	64	1021
CO2	Carbon dioxide	1	Σg	1430	1333	0.932	65	1022
		2	Σu	2499	2349	0.940	65	1023
		3	Πu	685	667	0.973	65	1024
C2H5N	Aziridine	1	A'	3611	3338	0.924	66	1025
		2	A'	3319	3079	0.928	66	1026
		3	A'	3231	3015	0.933	66	1027
		4	A'	1617	1482	0.917	66	1028
		5	A'	1363	1237	0.907	66	1029
		6	A'	1319	1211	0.918	66	1030
		7	A'	1192	1090	0.915	66	1031
		8	A'	1058	998	0.943	66	1032
		9	A'	939	856	0.911	66	1033
		10	A'	820	773	0.943	66	1034
		11	A"	3306	3079	0.931	66	1035
		12	A"	3221	3015	0.936	66	1036
		13	A"	1576	1463	0.928	66	1037
		14	A"	1342	1268	0.945	66	1038
		15	A"	1215	1131	0.931	66	1039
		16	A"	1178	1095	0.930	66	1040
		17	A"	964	904	0.937	66	1041
		18	A"	939	817	0.870	66	1042
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3357	3077	0.917	67	1043
		2	A1	1772	1587	0.895	67	1044
		3	A1	1295	1179	0.910	67	1045
		4	A1	761	711	0.934	67	1046
		5	A1	177	173	0.976	67	1047
		6	A2	978	876	0.896	67	1048
		7	A2	440	406	0.922	67	1049
		8	B1	771	697	0.904	67	1050
		9	B2	3334	3072	0.921	67	1051
		10	B2	1409	1303	0.925	67	1052
		11	B2	919	857	0.932	67	1053
		12	B2	603	571	0.947	67	1054
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3357	3073	0.915	68	1055
		2	Ag	1768	1578	0.893	68	1056
		3	Ag	1381	1274	0.922	68	1057
		4	Ag	914	846	0.926	68	1058
		5	Ag	370	350	0.946	68	1059
		6	Au	999	900	0.901	68	1060
		7	Au	227	227	0.999	68	1061
		8	Bg	847	763	0.901	68	1062
		9	Bu	3351	3090	0.922	68	1063
		10	Bu	1309	1200	0.917	68	1064
		11	Bu	883	828	0.938	68	1065
		12	Bu	252	250	0.992	68	1066
C5H8	Spiropentane	1	A1	3250	3000	0.923	69	1067
		2	A1	1593	1423	0.893	69	1068
		3	A1	1175	1160	0.987	69	1069
		4	A1	1123	1037	0.924	69	1070
		5	A1	644	588	0.913	69	1071
		6	A2	3322	3070	0.924	69	1072
		7	A2	1243	1174	0.945	69	1073
		8	A2	890	919	1.033	69	1074
		9	B1	3322	3066	0.923	69	1075
		10	B1	1254	1166	0.930	69	1076
		11	B1	1087	888	0.817	69	1077
		12	B1	310	300	0.968	69	1078
		13	B2	3249	3000	0.923	69	1079
		14	B2	1701	1521	0.894	69	1080
		15	B2	1522	1415	0.929	69	1081
		16	B2	1104	990	0.896	69	1082
		17	B2	977	872	0.892	69	1083
		18	E	3335	3067	0.920	69	1084
		19	E	3242	2985	0.921	69	1085
		20	E	1554	1431	0.921	69	1086
		21	E	1263	1150	0.910	69	1087
		22	E	1160	1049	0.905	69	1088
		23	E	952	870	0.913	69	1089
		24	E	833	780	0.937	69	1090
		25	E	326	308	0.946	69	1091
C8H8	cubane	1	A1g	3280	2995	0.913	70	1092
		2	A1g	1084	1002	0.924	70	1093
		3	A2u	3244	2978	0.918	70	1094
		4	A2u	1092	839	0.769	70	1095
		5	Eg	1214	1083	0.892	70	1096
		6	Eg	978	912	0.932	70	1097
		7	Eu	1223	1151	0.941	70	1098
		8	Eu	652	617	0.947	70	1099
		9	T1g	1233	1130	0.917	70	1100
		10	T1u	3261	2978	0.913	70	1101
		11	T1u	1369	1230	0.899	70	1102
		12	T1u	924	853	0.924	70	1103
		13	T2g	3253	2970	0.913	70	1104
		14	T2g	1323	1182	0.893	70	1105
		15	T2g	903	821	0.909	70	1106
		16	T2g	711	665	0.936	70	1107
		17	T2u	1172	1036	0.884	70	1108
		18	T2u	904	829	0.917	70	1109
C3H4N2	1H-Pyrazole	1	A'	3812	3523	0.924	71	1110
		2	A'	3403	3155	0.927	71	1111
		3	A'	3384	3137	0.927	71	1112
		4	A'	3372	3126	0.927	71	1113
		5	A'	1678	1531	0.912	71	1114
		6	A'	1589	1447	0.911	71	1115
		7	A'	1518	1395	0.919	71	1116
		8	A'	1484	1358	0.915	71	1117
		9	A'	1363	1254	0.920	71	1118
		10	A'	1256	1159	0.922	71	1119
		11	A'	1211	1121	0.926	71	1120
		12	A'	1120	1054	0.941	71	1121
		13	A'	1115	1009	0.905	71	1122
		14	A'	982	924	0.941	71	1123
		15	A'	962	908	0.944	71	1124
		16	A"	933	879	0.942	71	1125
		17	A"	891	833	0.935	71	1126
		18	A"	803	745	0.928	71	1127
		19	A"	723	674	0.932	71	1128
		20	A"	660	623	0.944	71	1129
		21	A"	542	516	0.952	71	1130
C3H3NO	Isoxazole	1	A'	3421	3140	0.918	72	1131
		2	A'	3399	3128	0.920	72	1132
		3	A'	3379	3086	0.913	72	1133
		4	A'	1723	1653	0.959	72	1134
		5	A'	1579	1560	0.988	72	1135
		6	A'	1492	1432	0.960	72	1136
		7	A'	1333	1373	1.030	72	1137
		8	A'	1241	1217	0.980	72	1138
		9	A'	1190	1128	0.948	72	1139
		10	A'	1103	1089	0.987	72	1140
		11	A'	1006	1021	1.015	72	1141
		12	A'	969	856	0.883	72	1142
		13	A'	962			72	1143
		14	A"	954	1033	1.082	72	1144
		15	A"	934	889	0.952	72	1145
		16	A"	827	764	0.924	72	1146
		17	A"	673	632	0.939	72	1147
		18	A"	627	595	0.949	72	1148
C3H4N2	1H-Imidazole	1	A'	3805	3517	0.924	73	1149
		2	A'	3409	3143	0.922	73	1150
		3	A'	3381	3123	0.924	73	1151
		4	A'	3379	3110	0.920	73	1152
		5	A'	1673	1448	0.866	73	1153
		6	A'	1611	1404	0.871	73	1154
		7	A'	1540	1328	0.862	73	1155
		8	A'	1462	1265	0.865	73	1156
		9	A'	1358	1188	0.875	73	1157
		10	A'	1225	1098	0.896	73	1158
		11	A'	1217	1062	0.873	73	1159
		12	A'	1165	1013	0.870	73	1160
		13	A'	1137	988	0.869	73	1161
		14	A'	984	923	0.938	73	1162
		15	A'	947	898	0.948	73	1163
		16	A"	908	831	0.915	73	1164
		17	A"	881	758	0.861	73	1165
		18	A"	775	674	0.870	73	1166
		19	A"	708	663	0.936	73	1167
		20	A"	667	621	0.931	73	1168
		21	A"	527	539	1.023	73	1169
C3H3NO	Oxazole	1	A'	3437	3170	0.922	74	1170
		2	A'	3414	3144	0.921	74	1171
		3	A'	3400	3141	0.924	74	1172
		4	A'	1704	1537	0.902	74	1173
		5	A'	1651	1504	0.911	74	1174
		6	A'	1453	1324	0.911	74	1175
		7	A'	1349	1252	0.928	74	1176
		8	A'	1265	1139	0.901	74	1177
		9	A'	1190	1086	0.913	74	1178
		10	A'	1175	1078	0.918	74	1179
		11	A'	1138	1046	0.919	74	1180
		12	A'	972	899	0.925	74	1181
		13	A'	955	854	0.894	74	1182
		14	A"	928	907	0.977	74	1183
		15	A"	907	830	0.915	74	1184
		16	A"	816	750	0.919	74	1185
		17	A"	687	647	0.942	74	1186
		18	A"	646	607	0.939	74	1187
CH2N4	1H-Tetrazole	1	A'	3808	3447	0.905	75	1188
		2	A'	3429	3102	0.905	75	1189
		3	A'	1629	1441	0.885	75	1190
		4	A'	1572	1384	0.881	75	1191
		5	A'	1437	1259	0.876	75	1192
		6	A'	1368	1159	0.847	75	1193
		7	A'	1221	1084	0.888	75	1194
		8	A'	1162	1015	0.874	75	1195
		9	A'	1151	1002	0.871	75	1196
		10	A'	1070	969	0.906	75	1197
		11	A'	1040	925	0.889	75	1198
		12	A"	930	906	0.975	75	1199
		13	A"	777	663	0.853	75	1200
		14	A"	725	658	0.908	75	1201
		15	A"	613	578	0.943	75	1202
C4H4N2	Pyrazine	1	Ag	3333	3055	0.917	76	1203
		2	Ag	1750	1580	0.903	76	1204
		3	Ag	1327	1233	0.929	76	1205
		4	Ag	1104	1016	0.920	76	1206
		5	Ag	633	602	0.952	76	1207
		6	Au	1051	960	0.913	76	1208
		7	Au	390	350	0.899	76	1209
		8	B1g	1002	927	0.925	76	1210
		9	B1u	3311	3012	0.910	76	1211
		10	B1u	1614	1483	0.919	76	1212
		11	B1u	1229	1130	0.919	76	1213
		12	B1u	1085	1018	0.939	76	1214
		13	B2g	1029	983	0.955	76	1215
		14	B2g	796	756	0.949	76	1216
		15	B2u	3327	3069	0.923	76	1217
		16	B2u	1526	1411	0.924	76	1218
		17	B2u	1202	1149	0.956	76	1219
		18	B2u	1152	1063	0.923	76	1220
		19	B3g	3310	3040	0.918	76	1221
		20	B3g	1708	1525	0.893	76	1222
		21	B3g	1449	1346	0.929	76	1223
		22	B3g	751	704	0.937	76	1224
		23	B3u	855	785	0.918	76	1225
		24	B3u	458	418	0.913	76	1226
N2H4	Hydrazine	1	A	3652	3398	0.930	77	1227
		2	A	3548	3329	0.938	77	1228
		3	A	1779	1642	0.923	77	1229
		4	A	1403	1275	0.908	77	1230
		5	A	1182	1076	0.911	77	1231
		6	A	927	780	0.842	77	1232
		7	A	433	377	0.871	77	1233
		8	B	3657	3350	0.916	77	1234
		9	B	3533	3314	0.938	77	1235
		10	B	1765	1628	0.922	77	1236
		11	B	1368	1275	0.932	77	1237
		12	B	1094	966	0.883	77	1238
CF2O	Carbonic difluoride	1	A1	2098	1928	0.919	78	1239
		2	A1	1036	965	0.932	78	1240
		3	A1	597	584	0.978	78	1241
		4	B1	814	774	0.951	78	1242
		5	B2	1381	1249	0.905	78	1243
		6	B2	645	626	0.970	78	1244
CH3CF3	Ethane, 1,1,1-trifluoro-	1	A1	3201	2974	0.929	79	1245
		2	A1	1546	1412	0.914	79	1246
		3	A1	1390	1278	0.920	79	1247
		4	A1	883	828	0.937	79	1248
		5	A1	626	606	0.968	79	1249
		6	A2	258	225	0.871	79	1250
		7	E	3296	3042	0.923	79	1251
		8	E	1578	1450	0.919	79	1252
		9	E	1367	1230	0.899	79	1253
		10	E	1056	964	0.913	79	1254
		11	E	560	540	0.964	79	1255
		12	E	379	365	0.964	79	1256
C2N2	Cyanogen	1	Σg	2580	2330	0.903	80	1257
		2	Σg	903	846	0.937	80	1258
		3	Σu	2375	2158	0.909	80	1259
		4	Πg	557	503	0.903	80	1260
		5	Πu	255	234	0.917	80	1261
CH2CCH2	allene	1	A1	3246	3015	0.929	81	1262
		2	A1	1560	1443	0.925	81	1263
		3	A1	1149	1073	0.934	81	1264
		4	B1	914	865	0.946	81	1265
		5	B2	3243	3007	0.927	81	1266
		6	B2	2134	1957	0.917	81	1267
		7	B2	1502	1398	0.931	81	1268
		8	E	3324	3086	0.928	81	1269
		9	E	1074	999	0.930	81	1270
		10	E	921	841	0.914	81	1271
		11	E	383	355	0.927	81	1272
CH2CO	Ketene	1	A1	3302	3070	0.930	82	1273
		2	A1	2300	2152	0.936	82	1274
		3	A1	1494	1388	0.929	82	1275
		4	A1	1218	1118	0.917	82	1276
		5	B1	648	588	0.907	82	1277
		6	B1	563	528	0.938	82	1278
		7	B2	3403	3166	0.930	82	1279
		8	B2	1052	977	0.928	82	1280
		9	B2	458	433	0.946	82	1281
OCS	Carbonyl sulfide	1	Σ	2198	2062	0.938	83	1282
		2	Σ	899	859	0.955	83	1283
		3	Π	526	520	0.988	83	1284
CH3CCCH3	2-Butyne	1	A1'	3148	2916	0.926	84	1285
		2	A1'	2474	2240	0.905	84	1286
		3	A1'	1507	1380	0.916	84	1287
		4	A1'	751	725	0.965	84	1288
		6	A2"	3147	2938	0.934	84	1289
		7	A2"	1502	1382	0.920	84	1290
		8	A2"	1215	1152	0.949	84	1291
		9	E'	3222	2973	0.923	84	1292
		10	E'	1571	1456	0.927	84	1293
		11	E'	1119	1054	0.942	84	1294
		12	E'	210	213	1.014	84	1295
		13	E"	3222	2966	0.921	84	1296
		14	E"	1571	1448	0.922	84	1297
		15	E"	1089	1029	0.945	84	1298
		16	E"	338	371	1.096	84	1299
C3O2	Carbon suboxide	1	Σg	2390	2196	0.919	85	1300
		2	Σg	823	786	0.956	85	1301
		3	Σu	2466	2258	0.916	85	1302
		4	Σu	1738	1573	0.905	85	1303
		5	Πg	628	573	0.913	85	1304
		6	Πu	633	550	0.869	85	1305
		7	Πu	102	61	0.596	85	1306
ClCN	chlorocyanogen	1	Σ	2422	2216	0.915	86	1307
		2	Σ	774	744	0.961	86	1308
		3	Π	391	378	0.968	86	1309
CH3COF	Acetyl fluoride	1	A'	3299	3043	0.923	87	1310
		2	A'	3179	2955	0.930	87	1311
		3	A'	2032	1870	0.920	87	1312
		4	A'	1559	1440	0.923	87	1313
		5	A'	1503	1378	0.917	87	1314
		6	A'	1315	1188	0.904	87	1315
		7	A'	1078	1000	0.927	87	1316
		8	A'	904	826	0.913	87	1317
		9	A'	626	598	0.955	87	1318
		10	A'	427	420	0.983	87	1319
		11	A"	3254	3004	0.923	87	1320
		12	A"	1562	1437	0.920	87	1321
		13	A"	1136	1054	0.927	87	1322
		14	A"	597	567	0.950	87	1323
		15	A"	145	123	0.845	87	1324
CH2CHCHClCH3	1-Butene, 3-chloro-	1	?a	3359	3088	0.919	88	1325
		2	?a	3287	3017	0.918	88	1326
		3	?a	3271	3011	0.921	88	1327
		4	?a	3259	2990	0.917	88	1328
		5	?a	3246	2974	0.916	88	1329
		6	?a	3229	2967	0.919	88	1330
		7	?a	3165	2927	0.925	88	1331
		8	?a	1821	1645	0.904	88	1332
		9	?a	1587	1452	0.915	88	1333
		10	?a	1581	1447	0.915	88	1334
		11	?a	1543	1424	0.923	88	1335
		12	?a	1510	1375	0.911	88	1336
		13	?a	1413	1297	0.918	88	1337
		14	?a	1389	1283	0.924	88	1338
		15	?a	1356	1233	0.909	88	1339
		16	?a	1268	1174	0.926	88	1340
		17	?a	1179	1090	0.925	88	1341
		18	?a	1113	1025	0.921	88	1342
		19	?a	1079	988	0.916	88	1343
		20	?a	1036	966	0.933	88	1344
		21	?a	1018	931	0.915	88	1345
		22	?a	929	864	0.930	88	1346
		23	?a	770	708	0.919	88	1347
		24	?a	684	625	0.914	88	1348
		25	?a	484	456	0.943	88	1349
		26	?a	340	319	0.939	88	1350
		27	?a	321	305	0.949	88	1351
		28	?a	300	283	0.942	88	1352
		29	?a	270	245	0.906	88	1353
		30	?a	102	92	0.905	88	1354
C5H8	1,4-Pentadiene	1	A	3350	3080	0.919	89	1355
		2	A	3275	3012	0.920	89	1356
		3	A	3261	3012	0.924	89	1357
		4	A	3142	2900	0.923	89	1358
		5	A	1822	1644	0.902	89	1359
		6	A	1574	1433	0.910	89	1360
		7	A	1532	1413	0.922	89	1361
		8	A	1390	1295	0.932	89	1362
		9	A	1332	1263	0.948	89	1363
		10	A	1147	1120	0.977	89	1364
		11	A	1082	995	0.919	89	1365
		12	A	1004	918	0.914	89	1366
		13	A	964	876	0.909	89	1367
		14	A	713	562	0.789	89	1368
		15	A	389	421	1.082	89	1369
		16	A	312	137	0.439	89	1370
		17	A	92	102	1.110	89	1371
		18	B	3350	3080	0.919	89	1372
		19	B	3273	3012	0.920	89	1373
		20	B	3260	3012	0.924	89	1374
		21	B	3185	2982	0.936	89	1375
		22	B	1813	1640	0.905	89	1376
		23	B	1540	1413	0.918	89	1377
		24	B	1407	1314	0.934	89	1378
		25	B	1377	1280	0.930	89	1379
		26	B	1239	1060	0.856	89	1380
		27	B	1086	995	0.916	89	1381
		28	B	1023	995	0.973	89	1382
		29	B	1003	920	0.917	89	1383
		30	B	947	760	0.803	89	1384
		31	B	643	721	1.122	89	1385
		32	B	472	421	0.893	89	1386
		33	B	103	331	3.227	89	1387
CH3F	Methyl fluoride	1	A1	3131	2930	0.936	90	1388
		2	A1	1568	1464	0.934	90	1389
		3	A1	1128	1049	0.930	90	1390
		4	E	3219	3006	0.934	90	1391
		5	E	1574	1467	0.932	90	1392
		6	E	1238	1182	0.954	90	1393
CH3PH2	Methyl phosphine	1	A'	3222	3000	0.931	91	1394
		2	A'	3131	2938	0.938	91	1395
		3	A'	2483	2297	0.925	91	1396
		4	A'	1549	1450	0.936	91	1397
		5	A'	1425	1238	0.869	91	1398
		6	A'	1164	1086	0.933	91	1399
		7	A'	1053	977	0.928	91	1400
		8	A'	775	740	0.955	91	1401
		9	A'	719	677	0.942	91	1402
		10	A"	3212	2992	0.931	91	1403
		11	A"	2488	2312	0.929	91	1404
		12	A"	1553	1450	0.934	91	1405
		13	A"	1085	1017	0.937	91	1406
		15	A"	241	207	0.860	91	1407
C5H8	1,2-Butadiene, 3-methyl-	1	A1	3256	2987	0.917	92	1408
		2	A1	3253	2941	0.904	92	1409
		3	A1	3147	2916	0.927	92	1410
		4	A1	2176	1996	0.917	92	1411
		5	A1	1607	1470	0.915	92	1412
		6	A1	1566	1438	0.918	92	1413
		7	A1	1513	1369	0.905	92	1414
		8	A1	1395	1286	0.922	92	1415
		9	A1	1085	973	0.896	92	1416
		10	A1	774	726	0.938	92	1417
		11	A1	355	349	0.984	92	1418
		12	A2	3203	2941	0.918	92	1419
		13	A2	1568	1470	0.937	92	1420
		14	A2	1061	985	0.929	92	1421
		15	A2	648	617	0.952	92	1422
		17	B1	3333	3051	0.916	92	1423
		18	B1	3206	2941	0.917	92	1424
		19	B1	1584	1470	0.928	92	1425
		20	B1	1168	1068	0.914	92	1426
		21	B1	1089	1004	0.922	92	1427
		22	B1	479	443	0.925	92	1428
		23	B1	279	187	0.670	92	1429
		25	B2	3251	2941	0.905	92	1430
		26	B2	3142	2916	0.928	92	1431
		27	B2	1581	1470	0.930	92	1432
		28	B2	1499	1369	0.914	92	1433
		29	B2	1298	1191	0.918	92	1434
		30	B2	1027	968	0.943	92	1435
		31	B2	945	848	0.898	92	1436
		32	B2	634	554	0.873	92	1437
		33	B2	194	187	0.963	92	1438
CH3SSCH3	Disulfide, dimethyl	1	A	3271	2990	0.914	93	1439
		2	A	3256	2983	0.916	93	1440
		3	A	3167	2913	0.920	93	1441
		4	A	1567	1426	0.910	93	1442
		5	A	1555	1419	0.913	93	1443
		6	A	1467	1311	0.894	93	1444
		7	A	1052	955	0.908	93	1445
		8	A	1048	949	0.905	93	1446
		9	A	766	694	0.906	93	1447
		10	A	545	509	0.935	93	1448
		11	A	247	240	0.970	93	1449
		12	A	163	134	0.824	93	1450
		13	A	100	117	1.169	93	1451
		14	B	3271	2990	0.914	93	1452
		15	B	3255	2983	0.916	93	1453
		16	B	3165	2915	0.921	93	1454
		17	B	1571	1430	0.910	93	1455
		18	B	1548	1415	0.914	93	1456
		19	B	1459	1303	0.893	93	1457
		20	B	1054	955	0.906	93	1458
		21	B	1043	949	0.910	93	1459
		22	B	760	691	0.909	93	1460
		23	B	278	274	0.986	93	1461
		24	B	173	134	0.773	93	1462
CO	Carbon monoxide	1	Σ	2264	2170	0.958	94	1463
		1	Σ	2264	1743	0.770	94	1464
C3H7N	Cyclopropylamine	1	A'	3604	3348	0.929	95	1465
		2	A'	3351	3100	0.925	95	1466
		3	A'	3261	3032	0.930	95	1467
		4	A'	3197	2975	0.931	95	1468
		5	A'	1765	1617	0.916	95	1469
		6	A'	1610	1456	0.904	95	1470
		7	A'	1503	1374	0.914	95	1471
		8	A'	1314	1214	0.924	95	1472
		9	A'	1248	1168	0.936	95	1473
		10	A'	1143	1150	1.006	95	1474
		11	A'	1075	1020	0.949	95	1475
		12	A'	927	989	1.067	95	1476
		13	A'	868	805	0.927	95	1477
		14	A'	818	762	0.931	95	1478
		15	A'	429	408	0.952	95	1479
		16	A"	3690	3412	0.925	95	1480
		17	A"	3339	3100	0.928	95	1481
		18	A"	3253	3023	0.929	95	1482
		19	A"	1543	1424	0.923	95	1483
		20	A"	1345	1104	0.821	95	1484
		21	A"	1267	1045	0.825	95	1485
		22	A"	1206	1026	0.851	95	1486
		23	A"	1152	940	0.816	95	1487
		24	A"	970	884	0.911	95	1488
		25	A"	895	830	0.928	95	1489
		26	A"	419	396	0.944	95	1490
		27	A"	299	254	0.850	95	1491
C4H6	Cyclobutene	1	A1	3327	3060	0.920	96	1492
		2	A1	3162	2935	0.928	96	1493
		3	A1	1734	1570	0.906	96	1494
		4	A1	1589	1450	0.913	96	1495
		5	A1	1308	1276	0.976	96	1496
		6	A1	1196	1186	0.992	96	1497
		7	A1	1057	1113	1.053	96	1498
		8	A1	951	886	0.931	96	1499
		9	A2	3198	2955	0.924	96	1500
		10	A2	1239	1276	1.030	96	1501
		11	A2	1101	1081	0.982	96	1502
		12	A2	970	850	0.877	96	1503
		13	A2	322	325	1.010	96	1504
		14	B1	3212	2955	0.920	96	1505
		15	B1	1162	1074	0.924	96	1506
		16	B1	920	846	0.920	96	1507
		17	B1	688	635	0.923	96	1508
		18	B2	3294	3047	0.925	96	1509
		19	B2	3154	2916	0.925	96	1510
		20	B2	1564	1427	0.912	96	1511
		21	B2	1402	1294	0.923	96	1512
		22	B2	1309	1214	0.927	96	1513
		23	B2	954	888	0.931	96	1514
		24	B2	894	740	0.828	96	1515
H2CS	Thioformaldehyde	1	A1	3184	2971	0.933	97	1516
		2	A1	1582	1456	0.920	97	1517
		3	A1	1134	1059	0.934	97	1518
		4	B1	1062	990	0.932	97	1519
		5	B2	3272	3025	0.924	97	1520
		6	B2	1059	991	0.935	97	1521
CH3SiH3	methyl silane	1	A1	3113	2898	0.931	98	1522
		2	A1	2298	2166	0.943	98	1523
		3	A1	1391	1260	0.906	98	1524
		4	A1	979	940	0.960	98	1525
		5	A1	717	700	0.976	98	1526
		6	A2	198	187	0.946	98	1527
		7	E	3195	2982	0.933	98	1528
		8	E	2299	2169	0.943	98	1529
		9	E	1536	1403	0.914	98	1530
		10	E	990	980	0.990	98	1531
		11	E	937	868	0.926	98	1532
		12	E	540	540	1.001	98	1533
BeO	beryllium oxide	1	Σ	1577	1457	0.924	99	1534
MgO	magnesium oxide	1	Σ	796	785	0.987	100	1535
NaOH	sodium hydroxide	1	Σ	3932	3637	0.925	101	1536
		2	Σ	613	540	0.882	101	1537
		3	Π	164	300	1.828	101	1538
H2	Hydrogen diatomic	1	Σg	4367	4401	1.008	102	1539
Si2H6	disilane	1	A1g	2291	2152	0.939	103	1540
		2	A1g	963	909	0.944	103	1541
		3	A1g	459	434	0.947	103	1542
		4	A1u	134	131	0.974	103	1543
		5	A2u	2278	2154	0.946	103	1544
		6	A2u	886	844	0.952	103	1545
		7	Eg	2290	2155	0.941	103	1546
		8	Eg	964	929	0.964	103	1547
		9	Eg	661	625	0.945	103	1548
		10	Eu	2299	2179	0.948	103	1549
		11	Eu	980	940	0.959	103	1550
		12	Eu	388	379	0.977	103	1551
CH3OCH2CN	Methoxyacetonitrile	1	A	3284	3018	0.919	104	1552
		2	A	3250	2945	0.906	104	1553
		3	A	3211	2922	0.910	104	1554
		4	A	3151	2245	0.712	104	1555
		5	A	3140	1472	0.469	104	1556
		6	A	2488	1439	0.578	104	1557
		7	A	1604	1431	0.892	104	1558
		8	A	1591	1368	0.860	104	1559
		9	A	1585	1199	0.756	104	1560
		10	A	1570	1127	0.718	104	1561
		11	A	1475	925	0.627	104	1562
		12	A	1387	890	0.642	104	1563
		13	A	1303	586	0.450	104	1564
		14	A	1253	404	0.322	104	1565
		15	A	1239	243	0.196	104	1566
		16	A	1099	2985	2.716	104	1567
		17	A	1012	2958	2.922	104	1568
		18	A	948	1452	1.531	104	1569
		19	A	627	1287	2.053	104	1570
		20	A	414	1161	2.806	104	1571
		21	A	381	1016	2.670	104	1572
		22	A	270	347	1.284	104	1573
		23	A	184	170	0.926	104	1574
		24	A	121	113	0.933	104	1575
CH2NH	Methanimine	1	A'	3510	3263	0.930	105	1576
		2	A'	3248	3024	0.931	105	1577
		3	A'	3144	2914	0.927	105	1578
		4	A'	1777	1638	0.922	105	1579
		5	A'	1551	1452	0.936	105	1580
		6	A'	1434	1344	0.937	105	1581
		7	A'	1112	1058	0.951	105	1582
		8	A"	1206	1127	0.935	105	1583
		9	A"	1125	1061	0.943	105	1584
CN	Cyano radical	1	Σ	2396	2069	0.863	106	1585
CF2	Difluoromethylene	1	A'	1320	1225	0.928	107	1586
		1	A1	1200	1225	1.021	107	1587
		2	A'	1222	667	0.546	107	1588
		2	A1	522	667	1.278	107	1589
		3	A'	686	1114	1.624	107	1590
		3	B2	1401	1114	0.795	107	1591
CF3	Trifluoromethyl radical	1	A1	1164	1089	0.936	108	1592
		2	A1	725	701	0.967	108	1593
		3	E	1377	1260	0.915	108	1594
		4	E	521	509	0.977	108	1595
C4H9N	Cyclobutylamine	1	A'	3606	3345	0.928	109	1596
		2	A'	3261	2975	0.912	109	1597
		3	A'	3228	2950	0.914	109	1598
		4	A'	3199	2918	0.912	109	1599
		5	A'	3180	2905	0.914	109	1600
		6	A'	3109	2887	0.929	109	1601
		7	A'	1768	1614	0.913	109	1602
		8	A'	1607	1467	0.913	109	1603
		9	A'	1574	1443	0.917	109	1604
		10	A'	1481	1390	0.938	109	1605
		11	A'	1386	1291	0.931	109	1606
		12	A'	1314	1237	0.942	109	1607
		13	A'	1239	1137	0.918	109	1608
		14	A'	1152	1120	0.972	109	1609
		15	A'	1024	1050	1.025	109	1610
		16	A'	955	965	1.010	109	1611
		17	A'	941	788	0.838	109	1612
		18	A'	879	752	0.855	109	1613
		19	A'	709	606	0.855	109	1614
		20	A'	426	448	1.053	109	1615
		21	A'	186	174	0.935	109	1616
		22	A"	3694	3411	0.924	109	1617
		23	A"	3231	2970	0.919	109	1618
		24	A"	3175	2957	0.931	109	1619
		25	A"	1570	1452	0.925	109	1620
		26	A"	1438	1213	0.844	109	1621
		27	A"	1358	1185	0.873	109	1622
		28	A"	1341	1168	0.871	109	1623
		29	A"	1296	1036	0.800	109	1624
		30	A"	1236			109	1625
		31	A"	1092	925	0.847	109	1626
		32	A"	1001	912	0.911	109	1627
		33	A"	979	883	0.902	109	1628
		34	A"	819	788	0.962	109	1629
		35	A"	409	354	0.865	109	1630
		36	A"	306	240	0.784	109	1631
SF6	Sulfur Hexafluoride	1	A1g	817	774	0.947	110	1632
		2	Eg	716	642	0.897	110	1633
		3	T1u	1067	948	0.888	110	1634
		4	T1u	616	616	1.000	110	1635
		5	T2g	523	525	1.004	110	1636
		6	T2u	351	347	0.987	110	1637
HCO	Formyl radical	1	A'	2776	2434	0.877	111	1638
		2	A'	2023	1868	0.924	111	1639
		3	A'	1169	1081	0.924	111	1640
ClNO	Nitrosyl chloride	1	A'	1958	1800	0.919	112	1641
		2	A'	652	596	0.914	112	1642
		3	A'	348	332	0.953	112	1643
C3H3	Propargyl radical	1	A1	3568	3322	0.931	113	1644
		6	B1	647	687	1.062	113	1645
		7	B1	495	490	0.989	113	1646
CS	carbon monosulfide	1	Σ	1357	1285	0.947	114	1647
HO2	Hydroperoxy radical	1	A'	3713	3436	0.926	115	1648
		2	A'	1513	1392	0.920	115	1649
		3	A'	1200	1098	0.914	115	1650
CH	Methylidyne	1	Σ	2834	2861	1.009	116	1651
		1	Σ	3189	2861	0.897	116	1652
		1	Σ	2834	3145	1.110	116	1653
		1	Σ	3189	3145	0.986	116	1654
		1	Σ	2834	2931	1.034	116	1655
		1	Σ	3189	2931	0.919	116	1656
OH	Hydroxyl radical	1	Σ	3690	3738	1.013	117	1657
NF2	Difluoroamino radical	1	A1	1182	1075	0.910	118	1658
		2	A1	600	573	0.955	118	1659
		3	B2	1084	942	0.870	118	1660
CF	Fluoromethylidyne	1	Σ	1344	1308	0.973	119	1661
CCl	carbon monochloride	1	Σ	882	877	0.994	120	1662
SiH2Cl2	dichlorosilane	1	A1	2384	2224	0.933	121	1663
		2	A1	999	954	0.955	121	1664
		3	A1	548	527	0.962	121	1665
		4	A1	195	188	0.966	121	1666
		5	A2	749	710	0.948	121	1667
		6	B1	2399	2237	0.932	121	1668
		7	B1	625	602	0.963	121	1669
		8	B2	930	876	0.942	121	1670
		9	B2	616	590	0.958	121	1671
CHOCHCHCH3	2-Butenal	1	A'	3306	3058	0.925	122	1672
		2	A'	3261	2995	0.918	122	1673
		3	A'	3245	2963	0.913	122	1674
		4	A'	3154	2938	0.931	122	1675
		5	A'	3065	2805	0.915	122	1676
		6	A'	1915	1720	0.898	122	1677
		7	A'	1825	1649	0.904	122	1678
		8	A'	1580	1455	0.921	122	1679
		9	A'	1514	1391	0.919	122	1680
		10	A'	1503	1375	0.915	122	1681
		11	A'	1403	1304	0.929	122	1682
		12	A'	1354	1253	0.926	122	1683
		13	A'	1233	1147	0.930	122	1684
		14	A'	1152	1074	0.932	122	1685
		15	A'	996	973	0.977	122	1686
		16	A'	566	539	0.952	122	1687
		17	A'	480	464	0.966	122	1688
		18	A'	218	230	1.057	122	1689
		19	A"	3217	2980	0.926	122	1690
		20	A"	1572	1455	0.926	122	1691
		21	A"	1144	1042	0.911	122	1692
		22	A"	1084	973	0.897	122	1693
		23	A"	1059	928	0.876	122	1694
		24	A"	827	780	0.943	122	1695
		25	A"	296	295	0.996	122	1696
		26	A"	200	173	0.864	122	1697
		27	A"	129	122	0.943	122	1698
C4H5N	Cyclopropanecarbonitrile	1	A'	3371	3120	0.926	123	1699
		2	A'	3309	3052	0.922	123	1700
		3	A'	3279	3044	0.928	123	1701
		4	A'	2482	2264	0.912	123	1702
		5	A'	1610	1468	0.912	123	1703
		6	A'	1473	1344	0.912	123	1704
		7	A'	1292	1195	0.925	123	1705
		8	A'	1205	1125	0.934	123	1706
		9	A'	1159	1049	0.905	123	1707
		10	A'	1024	941	0.919	123	1708
		11	A'	857	808	0.943	123	1709
		12	A'	799	736	0.921	123	1710
		13	A'	555	527	0.949	123	1711
		14	A'	222	222	0.998	123	1712
		15	A"	3358	3094	0.921	123	1713
		16	A"	3272	3040	0.929	123	1714
		17	A"	1560	1442	0.925	123	1715
		18	A"	1272	1180	0.927	123	1716
		19	A"	1193	1070	0.897	123	1717
		20	A"	1172	1088	0.928	123	1718
		21	A"	994	880	0.885	123	1719
		22	A"	885	821	0.928	123	1720
		23	A"	576	543	0.942	123	1721
		24	A"	226	222	0.982	123	1722
C4H6	Methylenecyclopropane	1	A1	3253	3010	0.925	124	1723
		2	A1	3233	3002	0.928	124	1724
		3	A1	1945	1743	0.896	124	1725
		4	A1	1575	1437	0.912	124	1726
		5	A1	1524	1410	0.925	124	1727
		6	A1	1137	1036	0.911	124	1728
		7	A1	1114	1002	0.899	124	1729
		8	A1	791	723	0.914	124	1730
		9	A2	3305	3051	0.923	124	1731
		10	A2	1236	1144	0.925	124	1732
		11	A2	1010	937	0.928	124	1733
		12	A2	651	616	0.946	124	1734
		13	B1	3317	3071	0.926	124	1735
		14	B1	1162	1072	0.923	124	1736
		15	B1	967	889	0.919	124	1737
		16	B1	799	748	0.936	124	1738
		17	B1	308	360	1.169	124	1739
		18	B2	3335	3086	0.925	124	1740
		19	B2	3229	2999	0.929	124	1741
		20	B2	1537	1353	0.880	124	1742
		21	B2	1211	1174	0.969	124	1743
		22	B2	1151	1125	0.977	124	1744
		23	B2	959	792	0.826	124	1745
		24	B2	370	290	0.784	124	1746
HCP	HCP	1	Σ	3445	3217	0.934	125	1747
		2	Σ	1373	1278	0.931	125	1748
		3	Π	738	674	0.914	125	1749
SO2	Sulfur dioxide	1	A1	1245	1151	0.925	126	1750
		2	A1	542	518	0.955	126	1751
		3	B2	1454	1362	0.937	126	1752
SO3	Sulfur trioxide	1	A1'	1135	1065	0.938	127	1753
		2	A2"	514	498	0.969	127	1754
		3	E'	1474	1391	0.943	127	1755
		4	E'	543	530	0.976	127	1756
AlCl3	Aluminum trichloride	1	A1'	399	375	0.939	128	1757
		2	A2"	211	183	0.868	128	1758
		3	E'	647	595	0.919	128	1759
		4	E'	155	150	0.969	128	1760
LiCl	lithium chloride	1	Σ	637	643	1.009	129	1761
LiH	Lithium Hydride	1	Σ	1333	1405	1.054	130	1762
ClFO3	Perchloryl fluoride	1	A1	1106	1061	0.960	131	1763
		2	A1	827	715	0.864	131	1764
		3	A1	570	549	0.963	131	1765
		4	E	1351	1315	0.974	131	1766
		5	E	597	589	0.986	131	1767
		6	E	402	405	1.008	131	1768
SiO2	silicon dioxide	2	Σu	1520	1416	0.932	132	1769
		3	Πu	296	273	0.921	132	1770
BF3	Borane, trifluoro-	1	A1'	914	888	0.971	133	1771
		2	A2"	716	691	0.965	133	1772
		3	E'	1535	1449	0.944	133	1773
		4	E'	492	480	0.976	133	1774
NaH	sodium hydride	1	Σ	1113	1172	1.053	134	1775
HCl	Hydrogen chloride	1	Σ	3017	2991	0.992	135	1776
NaCl	Sodium Chloride	1	Σ	369	365	0.987	136	1777
HF	Hydrogen fluoride	1	Σ	4061	4138	1.019	137	1778
NH3	Ammonia	1	A1	3503	3337	0.953	138	1779
		2	A1	1182	950	0.804	138	1780
		3	E	3637	3444	0.947	138	1781
		4	E	1764	1627	0.922	138	1782
H2SO4	Sulfuric acid	1	A	3886	3563	0.917	139	1783
		2	A	1279	1216	0.951	139	1784
		3	A	1248	1136	0.910	139	1785
		4	A	889	831	0.935	139	1786
		5	A	572	548	0.958	139	1787
		6	A	451	422	0.934	139	1788
		7	A	381	379	0.993	139	1789
		8	A	252	224	0.889	139	1790
		9	B	3880	3567	0.919	139	1791
		10	B	1542	1452	0.942	139	1792
		11	B	1262	1157	0.916	139	1793
		12	B	953	882	0.925	139	1794
		13	B	573	558	0.975	139	1795
		14	B	511	506	0.991	139	1796
		15	B	332	288	0.868	139	1797
NaF	sodium fluoride	1	Σ	586	536	0.913	140	1798
MgH2	magnesium dihydride	2	Σu	1590	1572	0.989	141	1799
		3	Πu	446	440	0.987	141	1800
HNO3	Nitric acid	1	A'	3841	3550	0.924	142	1801
		2	A'	1919	1708	0.890	142	1802
		3	A'	1501	1331	0.887	142	1803
		4	A'	1439	1325	0.921	142	1804
		5	A'	1043	879	0.843	142	1805
		6	A'	727	647	0.890	142	1806
		7	A'	633	579	0.914	142	1807
		8	A"	833	762	0.915	142	1808
		9	A"	525	456	0.868	142	1809
PCl3	Phosphorus trichloride	1	A1	540	504	0.934	143	1810
		2	A1	277	252	0.909	143	1811
		3	E	541	482	0.891	143	1812
		4	E	197	198	1.003	143	1813
H2O2	Hydrogen peroxide	1	A	3842	3599	0.937	144	1814
		2	A	1520	1402	0.922	144	1815
		3	A	1004	877	0.874	144	1816
		4	A	366	371	1.014	144	1817
		5	B	3840	3608	0.940	144	1818
		6	B	1382	1266	0.916	144	1819
N2	Nitrogen diatomic	1	Σg	2498	2359	0.944	145	1820
H2O	Water	1	A1	3807	3657	0.961	146	1821
		2	A1	1756	1595	0.908	146	1822
		3	B2	3926	3756	0.957	146	1823
F2	Fluorine diatomic	1	Σg	1050	917	0.874	147	1824
Cl2	Chlorine diatomic	1	Σg	549	560	1.020	148	1825
H2S	Hydrogen sulfide	1	A1	2759	2615	0.948	149	1826
		2	A1	1277	1183	0.927	149	1827
		3	B2	2778	2626	0.945	149	1828
F2O	Difluorine monoxide	1	A1	1072	928	0.866	150	1829
		2	A1	506	461	0.911	150	1830
		3	B2	1032	831	0.805	150	1831
NF3	Nitrogen trifluoride	1	A1	1153	1032	0.895	151	1832
		2	A1	704	647	0.920	151	1833
		3	E	1096	907	0.828	151	1834
		4	E	531	492	0.926	151	1835
PF3	Phosphorus trifluoride	1	A1	945	892	0.944	152	1836
		2	A1	487	487	1.000	152	1837
		3	E	928	860	0.927	152	1838
		4	E	342	344	1.006	152	1839
SiF4	Silicon tetrafluoride	1	A1	826	800	0.969	153	1840
		2	E	267	268	1.005	153	1841
		3	T2	1084	1032	0.952	153	1842
		4	T2	395	389	0.984	153	1843
AlH3	aluminum trihydride	1	A1'	1937	1900	0.981	154	1844
		2	A2"	709	698	0.984	154	1845
		3	E'	1951	1883	0.965	154	1846
		4	E'	793	783	0.988	154	1847
BeH2	beryllium dihydride	2	Σu	2271	2159	0.951	155	1848
		3	Πu	719	698	0.970	155	1849
HSO3F	Fluorosulfonic acid	1	A	3872	3602	0.930	156	1850
		2	A	1555	1486	0.956	156	1851
		3	A	1304	1243	0.953	156	1852
		4	A	1255	1150	0.917	156	1853
		5	A	959	896	0.934	156	1854
		6	A	895	823	0.919	156	1855
		7	A	570	562	0.987	156	1856
		8	A	558	551	0.988	156	1857
		9	A	527	518	0.982	156	1858
		10	A	427	409	0.958	156	1859
		11	A	379	390	1.028	156	1860
		12	A	290	266	0.916	156	1861
LiF	lithium fluoride	1	Σ	1010	911	0.902	157	1862
FNO	Nitrosyl fluoride	1	A'	1967	1844	0.937	158	1863
		2	A'	899	766	0.852	158	1864
		3	A'	635	520	0.819	158	1865
ClF	Chlorine monofluoride	1	Σ	824	783	0.951	159	1866
ClF3	Chlorine trifluoride	1	A1	859	752	0.876	160	1867
		2	A1	617	529	0.857	160	1868
		3	A1	369	328	0.889	160	1869
		4	B1	346	328	0.949	160	1870
		5	B2	813	702	0.864	160	1871
		6	B2	469	442	0.942	160	1872
HOCl	hypochlorous acid	1	A'	3825	3609	0.944	161	1873
		2	A'	1351	1239	0.917	161	1874
		3	A'	775	724	0.935	161	1875
Cl2O	Dichlorine monoxide	1	A1	703	639	0.909	162	1876
		2	A1	318	296	0.930	162	1877
		3	B2	800	686	0.858	162	1878
SO2Cl2	Sulfuryl chloride	1	A1	1253	1205	0.962	163	1879
		2	A1	603	577	0.956	163	1880
		3	A1	433	408	0.942	163	1881
		4	A1	223	218	0.979	163	1882
		5	A2	287	282	0.982	163	1883
		6	B1	647	586	0.906	163	1884
		7	B1	410	388	0.946	163	1885
		8	B2	1504	1434	0.954	163	1886
		9	B2	381	362	0.951	163	1887
PH3	Phosphine	1	A1	2463	2323	0.943	164	1888
		2	A1	1070	992	0.928	164	1889
		3	E	2472	2328	0.942	164	1890
		4	E	1165	1118	0.960	164	1891
SiH4	Silane	1	A1	2287	2187	0.956	165	1892
		2	E	985	975	0.990	165	1893
		3	T2	2297	2191	0.954	165	1894
		4	T2	938	914	0.975	165	1895
N2O	Nitrous oxide	1	Σ	2455	2224	0.906	166	1896
		2	Σ	1378	1285	0.933	166	1897
		3	Π	632	589	0.932	166	1898
SiHCl3	Trichlorosilane	1	A1	2433	2261	0.929	167	1899
		2	A1	516	499	0.966	167	1900
		3	A1	265	254	0.959	167	1901
		4	E	858	811	0.945	167	1902
		5	E	632	600	0.949	167	1903
		6	E	183	176	0.963	167	1904
Cl3PO	Phosphoryl chloride	1	A1	1380	1322	0.958	168	1905
		2	A1	515	481	0.934	168	1906
		3	A1	287	266	0.927	168	1907
		4	E	643	590	0.918	168	1908
		5	E	354	333	0.940	168	1909
		6	E	199	187	0.940	168	1910
SiCl4	Silane, tetrachloro-	1	A1	441	424	0.961	169	1911
		2	E	155	150	0.970	169	1912
		3	T2	654	621	0.950	169	1913
		4	T2	233	221	0.949	169	1914
OClO	Chlorine dioxide	1	A1	1006	946	0.940	170	1915
		2	A1	461	448	0.972	170	1916
		3	B2	1184	1110	0.938	170	1917
SiO	Silicon monoxide	1	Σ	1296	1242	0.958	171	1918
BCl3	Borane, trichloro-	1	A1'	499	471	0.943	172	1919
		2	A2"	481	460	0.956	172	1920
		3	E'	1016	956	0.941	172	1921
		4	E'	274	243	0.888	172	1922
BHCl2	Borane, dichloro-	1	A1	2806	2617	0.933	173	1923
		2	A1	771	740	0.960	173	1924
		4	B1	828	784	0.947	173	1925
		5	B2	1172	1089	0.929	173	1926
		6	B2	951	892	0.938	173	1927
SiF	silicon monofluoride	1	Σ	893	857	0.960	174	1928
MgS	magnesium sulfide	1	Σ	528	529	1.001	175	1929
SiN	Silicon nitride	1	Σ	1226	1151	0.939	176	1930
C2	Carbon diatomic	1	Σg	1941	1855	0.956	177	1931
		1	Σg	1726	1855	1.075	177	1932
LiO	lithium oxide	1	Σ	855	815	0.953	178	1933
P2	Phosphorus diatomic	1	Σg	833	781	0.937	179	1934
P4	Phosphorus tetramer	1	A1	667	601	0.900	180	1935
		2	E	392	361	0.921	180	1936
		3	T2	504	467	0.926	180	1937
BS	boron sulfide	1	Σ	1233	1180	0.957	181	1938
AlS	Aluminum sulfide	1	Σ	629	617	0.980	182	1939
CP	Carbon monophosphide	1	Σ	1207	1240	1.027	183	1940
NaO	sodium monoxide	1	Σ	500	492	0.984	184	1941
SiS	silicon monosulfide	1	Σ	784	750	0.956	185	1942
BO	boron monoxide	1	Σ	1982	1885	0.951	186	1943
Si2	Silicon diatomic	1	Σg	569	511	0.898	187	1944
		1	Σg	619	511	0.825	187	1945
BH3	boron trihydride	2	A2"	1171	1148	0.980	188	1946
		3	E'	2749	2602	0.946	188	1947
		4	E'	1234	1197	0.970	188	1948
ClNO2	Nitryl chloride	1	A1	1446	1267	0.877	189	1949
		2	A1	863	793	0.918	189	1950
		3	A1	462	364	0.788	189	1951
		4	B1	726	652	0.898	189	1952
		5	B2	1876	1684	0.898	189	1953
		6	B2	459	408	0.890	189	1954
HCF	Fluoromethylene	1	A'	2873	2643	0.920	190	1955
		1	A'	3240	2643	0.816	190	1956
		2	A'	1488	1403	0.943	190	1957
		2	A'	1313	1403	1.069	190	1958
		3	A'	1266	1189	0.939	190	1959
		3	A'	1165	1189	1.021	190	1960
H2S2	HSSH	1	A	2763	2556	0.925	191	1961
		2	A	958	882	0.921	191	1962
		3	A	539	515	0.954	191	1963
		4	A	447	417	0.933	191	1964
		5	B	2762	2559	0.926	191	1965
		6	B	958	878	0.917	191	1966
SiH3Cl	chlorosilane	1	A1	2336	2201	0.942	192	1967
		2	A1	995	949	0.954	192	1968
		3	A1	568	551	0.969	192	1969
		4	E	2350	2195	0.934	192	1970
		5	E	984	954	0.970	192	1971
		6	E	686	664	0.968	192	1972
F3PO	Phosphoryl fluoride	1	A1	1490	1417	0.951	193	1973
		2	A1	911	873	0.959	193	1974
		3	A1	482	472	0.979	193	1975
		4	E	1047	991	0.947	193	1976
		5	E	481	482	1.002	193	1977
		6	E	331	336	1.014	193	1978
AlFCl2	Aluminum dichloride fluoride	1	A1	938	850	0.906	194	1979
		2	A1	454	450	0.990	194	1980
		3	A1	160	150	0.936	194	1981
		4	B1	243	220	0.907	194	1982
		5	B2	657	610	0.928	194	1983
		6	B2	214	200	0.933	194	1984
SiH3F	monofluorosilane	1	A1	2343	2206	0.941	195	1985
		2	A1	1062	990	0.932	195	1986
		3	A1	909	872	0.959	195	1987
		4	E	2348	2196	0.935	195	1988
		5	E	993	956	0.962	195	1989
		6	E	763	728	0.954	195	1990
SiCl2	Dichlorosilylene	1	A1	544	522	0.959	196	1991
		2	A1	212	201	0.946	196	1992
		3	B2	540	509	0.943	196	1993
AlCl	Aluminum monochloride	1	Σ	496	482	0.971	197	1994
AlF	Aluminum monofluoride	1	Σ	848	802	0.947	198	1995
BeF	Beryllium monofluoride	1	Σ	1292	1247	0.965	199	1996
BeH	beryllium monohydride	1	Σ	2060	2061	1.001	200	1997
BeS	beryllium sulfide	1	Σ	1039	998	0.961	201	1998
BHF2	Difluoroborane	1	A1	2822	2621	0.929	202	1999
		2	A1	1202	1164	0.969	202	2000
		3	A1	551	542	0.984	202	2001
		4	B1	979	924	0.944	202	2002
		5	B2	1499	1402	0.935	202	2003
PH2	Phosphino radical	1	A1	2420	2310	0.955	203	2004
		2	A1	1163	1102	0.947	203	2005
SiH3	silyl	1	A1	2255	2136	0.947	204	2006
		2	A1	783	728	0.930	204	2007
		3	E	2290	2185	0.954	204	2008
		4	E	949	922	0.972	204	2009
BH	Boron monohydride	1	Σ	2366	2367	1.000	205	2010
NH2	Amino radical	1	A1	3374	3219	0.954	206	2011
		2	A1	1634	1497	0.916	206	2012
		3	B2	3478	3301	0.949	206	2013
NH	Imidogen	1	Σ	3252	3283	1.009	207	2014
		1	Σ	3344	3283	0.982	207	2015
		1	Σ	3252	3314	1.019	207	2016
		1	Σ	3344	3314	0.991	207	2017
SiH	Silylidyne	1	Σ	2049	2043	0.997	208	2018
BeCl	beryllium chloride	1	Σ	880	847	0.962	209	2019
AlF2Cl	Aluminum chloride difluoride	1	A1	874	820	0.938	210	2020
		2	A1	529	500	0.946	210	2021
		3	A1	251	250	0.994	210	2022
		4	B1	276	260	0.943	210	2023
		5	B2	1004	900	0.896	210	2024
		6	B2	196	200	1.022	210	2025
HPO	HPO	1	A'	2278	2095	0.920	211	2026
		2	A'	1244	1188	0.955	211	2027
		3	A'	1057	986	0.932	211	2028
SiH2	silicon dihydride	1	A1	2095	1996	0.953	212	2029
		1	A1	2225	1996	0.897	212	2030
		2	A1	1040	999	0.961	212	2031
		2	A1	898	999	1.112	212	2032
		3	B2	2096	1993	0.951	212	2033
		3	B2	2284	1993	0.873	212	2034
SO	Sulfur monoxide	1	Σ	1191	1151	0.966	213	2035
		1	Σ	1158	1151	0.994	213	2036
SH	Mercapto radical	1	Σ	2708	2696	0.995	214	2037
SiCl	Clorosilylidyne	1	Σ	543	536	0.987	215	2038
NF	nitrogen fluoride	1	Σ	1188	1141	0.961	216	2039
		1	Σ	1265	1141	0.902	216	2040
PH	phosphorus monohydride	1	Σ	2365	2364	0.999	217	2041
		1	Σ	2411	2364	0.980	217	2042
		1	Σ	2365	2415	1.021	217	2043
		1	Σ	2411	2415	1.002	217	2044
		1	Σ	2365	2403	1.016	217	2045
		1	Σ	2411	2403	0.997	217	2046
AlH	aluminum monohydride	1	Σ	1687	1682	0.997	218	2047
HOF	Hypofluorous acid	1	A'	3812	3537	0.928	219	2048
		2	A'	1458	1393	0.955	219	2049
		3	A'	1027	886	0.863	219	2050
HNO	Nitrosyl hydride	1	A'	3061	2684	0.877	220	2051
		2	A'	1736	1565	0.902	220	2052
		3	A'	1628	1501	0.922	220	2053
MgH	magnesium monohydride	1	Σ	1419	1493	1.052	221	2054
Li2	Lithium diatomic	1	Σg	342	351	1.026	222	2055
BH2	boron dihydride	2	A1	1056	954	0.903	223	2056
AlH2	aluminum dihydride	1	A1	1845	1770	0.959	224	2057
		2	A1	768	760	0.990	224	2058
		3	B2	1885	1807	0.958	224	2059
HBS	hydrogen boron sulfide	1	Σ	2905	2736	0.942	225	2060
		2	Σ	1231	1172	0.953	225	2061
MgF	Magnesium monofluoride	1	Σ	761	712	0.936	226	2062
MgCl	magnesium monochloride	1	Σ	471	462	0.982	227	2063
ClO	Monochlorine monoxide	1	Σ	826	854	1.033	228	2064
SCl	sulfur monochloride	1	Σ	571	575	1.007	229	2065
PF	phosphorus monofluoride	1	Σ	876	847	0.967	230	2066
		1	Σ	895	847	0.947	230	2067
SF	Monosulfur monofluoride	1	Σ	868	838	0.965	231	2068
PCl	phosphorus chloride	1	Σ	550	577	1.049	232	2069
		1	Σ	578	577	0.998	232	2070
PN	Phosphorus mononitride	1	Σ	1431	1337	0.934	233	2071
BCl	boron monochloride	1	Σ	867	840	0.970	234	2072
HBO	Boron hydride oxide	1	Σ	2977	2850	0.957	235	2073
		2	Σ	1913	1826	0.955	235	2074
		3	Π	784	756	0.964	235	2075
BeOH	beryllium hydroxide	2	A'	1287	1246	0.968	236	2076
SSO	Disulfur monoxide	1	A'	1257	1166	0.928	237	2077
		2	A'	744	679	0.913	237	2078
		3	A'	404	380	0.940	237	2079
S2	Sulfur diatomic	1	Σg	750	726	0.967	238	2080
		1	Σg	736	726	0.986	238	2081
Na2	Sodium diatomic	1	Σg	155	159	1.029	239	2082
ClS2	Sulfur chloride	1	A'	503	662	1.316	240	2083
		2	A'	482	450	0.935	240	2084
		3	A'	190	196	1.034	240	2085

How do we calculate the scaling factor?