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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at mPW1PW91/6-31G*

Scale factor	How many		Source
	Molecules	Vibrations
0.948 ± 0.056	272	2743	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	2954	2782	0.942	1	1
		2	A1	1882	1746	0.928	1	2
		3	A1	1570	1500	0.955	1	3
		4	B1	1208	1167	0.966	1	4
		5	B2	3010	2843	0.945	1	5
		6	B2	1287	1249	0.971	1	6
CCl4	Carbon tetrachloride	1	A1	471	459	0.975	2	7
		2	E	224	217	0.969	2	8
		3	T2	789	776	0.984	2	9
		4	T2	325	314	0.966	2	10
C3H4O2	β–Propiolactone	1	A'	3140	3001	0.956	3	11
		2	A'	3129	2935	0.938	3	12
		3	A'	1982	1882	0.950	3	13
		4	A'	1557	1475	0.947	3	14
		5	A'	1487	1427	0.960	3	15
		6	A'	1378	1319	0.957	3	16
		7	A'	1248	1199	0.961	3	17
		8	A'	1152	1093	0.949	3	18
		9	A'	1046	1005	0.961	3	19
		10	A'	995	924	0.929	3	20
		11	A'	919	891	0.969	3	21
		12	A'	766	746	0.973	3	22
		13	A'	501	513	1.025	3	23
		14	A"	3204	3028	0.945	3	24
		15	A"	3188	3000	0.941	3	25
		16	A"	1219	1184	0.971	3	26
		17	A"	1178	1139	0.967	3	27
		18	A"	1079	1046	0.970	3	28
		19	A"	813	790	0.972	3	29
		20	A"	523	490	0.937	3	30
		21	A"	184	113	0.615	3	31
HCOOH	Formic acid	1	A'	3737	3570	0.955	4	32
		2	A'	3121	2943	0.943	4	33
		3	A'	1889	1770	0.937	4	34
		4	A'	1432	1387	0.969	4	35
		5	A'	1342	1229	0.915	4	36
		6	A'	1173	1105	0.942	4	37
		7	A'	633	625	0.987	4	38
		8	A"	1068	1033	0.967	4	39
		9	A"	717	638	0.889	4	40
CH3COOH	Acetic acid	1	A'	3755	3583	0.954	5	41
		2	A'	3225	3051	0.946	5	42
		3	A'	3101	2944	0.949	5	43
		4	A'	1893	1788	0.945	5	44
		5	A'	1503	1430	0.952	5	45
		6	A'	1446	1382	0.956	5	46
		7	A'	1377	1264	0.918	5	47
		8	A'	1244	1182	0.950	5	48
		9	A'	1017	989	0.972	5	49
		10	A'	887	847	0.955	5	50
		11	A'	589	657	1.115	5	51
		12	A'	422			5	52
		13	A"	3174	2996	0.944	5	53
		14	A"	1507	1430	0.949	5	54
		15	A"	1083	1048	0.968	5	55
		16	A"	698	642	0.920	5	56
		17	A"	552	534	0.967	5	57
		18	A"	77	93	1.211	5	58
CH3OH	Methyl alcohol	1	A'	3832	3681	0.961	6	59
		2	A'	3165	3000	0.948	6	60
		3	A'	3024	2844	0.941	6	61
		4	A'	1549	1477	0.954	6	62
		5	A'	1518	1455	0.959	6	63
		6	A'	1409	1345	0.955	6	64
		7	A'	1125	1060	0.942	6	65
		8	A'	1085	1033	0.952	6	66
		9	A"	3074	2960	0.963	6	67
		10	A"	1532	1477	0.964	6	68
		11	A"	1193	1165	0.976	6	69
		12	A"	348	200	0.575	6	70
CH3COCH3	Acetone	1	A1	3204	3019	0.942	7	71
		2	A1	3081	2937	0.953	7	72
		3	A1	1860	1731	0.931	7	73
		4	A1	1501	1435	0.956	7	74
		5	A1	1413	1364	0.966	7	75
		6	A1	1097	1066	0.971	7	76
		7	A1	806	777	0.964	7	77
		8	A1	377	385	1.022	7	78
		9	A2	3142	2963	0.943	7	79
		10	A2	1496	1426	0.953	7	80
		11	A2	895	877	0.980	7	81
		12	A2	22	77	3.547	7	82
		13	B1	3149	2972	0.944	7	83
		14	B1	1519	1454	0.957	7	84
		15	B1	1135	1091	0.962	7	85
		16	B1	491	484	0.986	7	86
		17	B1	135	125	0.928	7	87
		18	B2	3203	3019	0.943	7	88
		19	B2	3074	2937	0.955	7	89
		20	B2	1491	1410	0.945	7	90
		21	B2	1420	1364	0.961	7	91
		22	B2	1260	1216	0.965	7	92
		23	B2	902	891	0.988	7	93
		24	B2	534	530	0.992	7	94
CHCl3	Chloroform	1	A1	3223	3034	0.941	8	95
		2	A1	688	680	0.988	8	96
		3	A1	379	366	0.966	8	97
		4	E	1281	1220	0.952	8	98
		5	E	779	774	0.994	8	99
		6	E	268	260	0.970	8	100
C6H6	Benzene	1	A1g	3244	3062	0.944	9	101
		2	A1g	1035	992	0.958	9	102
		3	A2g	1390	1326	0.954	9	103
		4	A2u	696	673	0.967	9	104
		5	B1u	3208	3068	0.956	9	105
		6	B1u	1021	1010	0.989	9	106
		7	B2g	1022	995	0.974	9	107
		8	B2g	723	703	0.972	9	108
		9	B2u	1385	1310	0.946	9	109
		10	B2u	1190	1150	0.966	9	110
		11	E1g	871	849	0.974	9	111
		12	E1u	3234	3063	0.947	9	112
		13	E1u	1541	1486	0.965	9	113
		14	E1u	1081	1038	0.960	9	114
		15	E2g	3218	3047	0.947	9	115
		16	E2g	1682	1596	0.949	9	116
		17	E2g	1215	1178	0.970	9	117
		18	E2g	621	606	0.976	9	118
		19	E2u	982	975	0.993	9	119
		20	E2u	415	410	0.989	9	120
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3106	2951	0.950	10	121
		2	A1	1445	1386	0.959	10	122
		3	A1	1108	1075	0.970	10	123
		4	A1	537	526	0.979	10	124
		5	A1	355	344	0.968	10	125
		6	A2	320	214	0.669	10	126
		7	E	3203	3014	0.941	10	127
		8	E	1510	1457	0.965	10	128
		9	E	1123	1088	0.969	10	129
		10	E	727	724	0.996	10	130
		11	E	351	351	1.000	10	131
		12	E	246	239	0.973	10	132
CH4	Methane	1	A1	3077	2917	0.948	11	133
		2	E	1599	1534	0.959	11	134
		3	T2	3203	3019	0.943	11	135
		4	T2	1374	1306	0.951	11	136
C2H6	Ethane	1	A1g	3076	2896	0.941	12	137
		2	A1g	1459	1388	0.951	12	138
		3	A1g	1034	995	0.962	12	139
		4	A1u	315	289	0.917	12	140
		5	A2u	3076	2915	0.948	12	141
		6	A2u	1432	1370	0.957	12	142
		7	Eg	3138	2969	0.946	12	143
		8	Eg	1537	1468	0.955	12	144
		9	Eg	1237	1190	0.962	12	145
		10	Eu	3162	2974	0.941	12	146
		11	Eu	1540	1460	0.948	12	147
		12	Eu	834	822	0.985	12	148
C2H4	Ethylene	1	Ag	3199	3026	0.946	13	149
		2	Ag	1736	1623	0.935	13	150
		3	Ag	1403	1342	0.956	13	151
		4	Au	1077	1023	0.950	13	152
		5	B1u	3181	2989	0.939	13	153
		6	B1u	1495	1444	0.966	13	154
		7	B2g	968	940	0.971	13	155
		8	B2u	3284	3105	0.946	13	156
		9	B2u	836	826	0.988	13	157
		10	B3g	3259	3086	0.947	13	158
		11	B3g	1250	1217	0.973	13	159
		12	B3u	983	949	0.965	13	160
C2H2	Acetylene	1	Σg	3569	3374	0.945	14	161
		2	Σg	2105	1974	0.938	14	162
		3	Σu	3466	3289	0.949	14	163
		4	Πg	580	612	1.055	14	164
		5	Πu	783	730	0.932	14	165
CH3Cl	Methyl chloride	1	A1	3119	2966	0.951	15	166
		2	A1	1426	1355	0.950	15	167
		3	A1	758	732	0.966	15	168
		4	E	3225	3042	0.943	15	169
		5	E	1515	1455	0.960	15	170
		6	E	1058	1015	0.960	15	171
CH3NH2	methyl amine	1	A'	3526	3361	0.953	16	172
		2	A'	3111	2961	0.952	16	173
		3	A'	3002	2820	0.939	16	174
		4	A'	1715	1623	0.946	16	175
		5	A'	1534	1473	0.960	16	176
		6	A'	1490	1430	0.959	16	177
		7	A'	1199	1130	0.942	16	178
		8	A'	1101	1044	0.948	16	179
		9	A'	880	780	0.886	16	180
		10	A"	3616	3427	0.948	16	181
		11	A"	3155	2985	0.946	16	182
		12	A"	1553	1485	0.956	16	183
		13	A"	1378	1335	0.969	16	184
		14	A"	994	1195	1.202	16	185
		15	A"	337	268	0.794	16	186
HCN	Hydrogen cyanide	1	Σ	3510	3312	0.944	17	187
		2	Σ	2240	2089	0.933	17	188
		3	Π	779	712	0.914	17	189
CH3SH	Methanethiol	1	A'	3199	3000	0.938	18	190
		2	A'	3101	2931	0.945	18	191
		3	A'	2737	2597	0.949	18	192
		4	A'	1520	1475	0.970	18	193
		5	A'	1404	1335	0.951	18	194
		6	A'	1126	1074	0.954	18	195
		7	A'	817	803	0.982	18	196
		8	A'	733	708	0.965	18	197
		9	A"	3195	3000	0.939	18	198
		10	A"	1510	1430	0.947	18	199
		11	A"	1001	976	0.975	18	200
C3H8	Propane	1	A1	3150	2977	0.945	19	201
		2	A1	3070	2962	0.965	19	202
		3	A1	3068	2887	0.941	19	203
		4	A1	1547	1476	0.954	19	204
		5	A1	1524	1462	0.959	19	205
		6	A1	1451	1392	0.959	19	206
		7	A1	1196	1158	0.968	19	207
		8	A1	898	869	0.967	19	208
		9	A1	367	369	1.006	19	209
		10	A2	3139	2967	0.945	19	210
		11	A2	1523	1451	0.953	19	211
		12	A2	1337	1278	0.956	19	212
		13	A2	923	940	1.019	19	213
		14	A2	222	216	0.972	19	214
		15	B1	3149	2973	0.944	19	215
		16	B1	3100	2968	0.957	19	216
		17	B1	1541	1472	0.955	19	217
		18	B1	1231	1192	0.968	19	218
		19	B1	759	748	0.985	19	219
		20	B1	275	268	0.973	19	220
		21	B2	3148	2968	0.943	19	221
		22	B2	3067	2887	0.941	19	222
		23	B2	1531	1464	0.956	19	223
		24	B2	1438	1378	0.958	19	224
		25	B2	1389	1338	0.964	19	225
		26	B2	1090	1054	0.967	19	226
		27	B2	943	922	0.978	19	227
CH3CCH	propyne	1	A1	3521	3334	0.947	20	228
		2	A1	3073	2918	0.949	20	229
		3	A1	2270	2124	0.936	20	230
		4	A1	1445	1382	0.957	20	231
		5	A1	969	931	0.961	20	232
		6	E	3148	3008	0.956	20	233
		7	E	1511	1452	0.961	20	234
		8	E	1073	1053	0.981	20	235
		9	E	623	633	1.016	20	236
		10	E	351	328	0.935	20	237
CH3CH2Cl	Ethyl chloride	1	A'	3164	2967	0.938	21	238
		2	A'	3131	2946	0.941	21	239
		3	A'	3085	2881	0.934	21	240
		4	A'	1534	1463	0.954	21	241
		5	A'	1523	1448	0.951	21	242
		6	A'	1444	1385	0.959	21	243
		7	A'	1351	1289	0.954	21	244
		8	A'	1112	1081	0.972	21	245
		9	A'	1007	974	0.968	21	246
		10	A'	691	677	0.980	21	247
		11	A'	336	336	1.001	21	248
		12	A"	3200	3014	0.942	21	249
		13	A"	3175	2986	0.940	21	250
		14	A"	1518	1448	0.954	21	251
		15	A"	1299	1251	0.963	21	252
		16	A"	1103	974	0.883	21	253
		17	A"	800	786	0.983	21	254
		18	A"	268	251	0.936	21	255
CH2CHCl	Ethene, chloro-	1	A'	3304	3121	0.945	22	256
		2	A'	3264	3086	0.945	22	257
		3	A'	3210	3030	0.944	22	258
		4	A'	1713	1608	0.939	22	259
		5	A'	1430	1368	0.957	22	260
		6	A'	1329	1279	0.962	22	261
		7	A'	1058	1030	0.974	22	262
		8	A'	737	720	0.977	22	263
		9	A'	404	395	0.978	22	264
		10	A"	991	941	0.950	22	265
		11	A"	929	896	0.965	22	266
		12	A"	644	620	0.963	22	267
CH2CHF	Ethene, fluoro-	1	A'	3320	3115	0.938	23	268
		2	A'	3248	3080	0.948	23	269
		3	A'	3222	3052	0.947	23	270
		4	A'	1765	1654	0.937	23	271
		5	A'	1445	1380	0.955	23	272
		6	A'	1357	1306	0.963	23	273
		7	A'	1212	1156	0.953	23	274
		8	A'	962	929	0.965	23	275
		9	A'	487	483	0.992	23	276
		10	A"	987	940	0.952	23	277
		11	A"	883	863	0.978	23	278
		12	A"	741	711	0.959	23	279
CH3CH2NH2	Ethylamine	1	A'	3507	3345	0.954	24	280
		2	A'	3142	2985	0.950	24	281
		3	A'	3077	2840	0.923	24	282
		4	A'	3061	2860	0.934	24	283
		5	A'	1713	1622	0.947	24	284
		6	A'	1537	1487	0.967	24	285
		7	A'	1519	1465	0.964	24	286
		8	A'	1440	1378	0.957	24	287
		9	A'	1404	1397	0.995	24	288
		10	A'	1182	1016	0.860	24	289
		11	A'	1095	1086	0.992	24	290
		12	A'	918	892	0.972	24	291
		13	A'	891	773	0.868	24	292
		14	A'	404	403	0.999	24	293
		15	A"	3596	3412	0.949	24	294
		16	A"	3143	2924	0.930	24	295
		17	A"	3112	2906	0.934	24	296
		18	A"	1529	1455	0.952	24	297
		19	A"	1417	1238	0.874	24	298
		20	A"	1292	1293	1.001	24	299
		21	A"	1022	1117	1.093	24	300
		22	A"	786	816	1.038	24	301
		23	A"	310	259	0.836	24	302
		24	A"	259	218	0.841	24	303
CH3CN	Acetonitrile	1	A1	3096	2954	0.954	25	304
		2	A1	2411	2267	0.940	25	305
		3	A1	1440	1385	0.962	25	306
		4	A1	955	920	0.963	25	307
		5	E	3180	3009	0.946	25	308
		6	E	1503	1448	0.963	25	309
		7	E	1076	1041	0.967	25	310
		8	E	392	362	0.924	25	311
CH3CHO	Acetaldehyde	1	A'	3202	3014	0.941	26	312
		2	A'	3074	2923	0.951	26	313
		3	A'	2936	2716	0.925	26	314
		4	A'	1876	1743	0.929	26	315
		5	A'	1492	1433	0.960	26	316
		6	A'	1454	1395	0.960	26	317
		7	A'	1406	1352	0.962	26	318
		8	A'	1146	1114	0.972	26	319
		9	A'	907	867	0.955	26	320
		10	A'	509	509	0.999	26	321
		11	A"	3141	2964	0.944	26	322
		12	A"	1502	1431	0.953	26	323
		13	A"	1151	1102	0.958	26	324
		14	A"	782	764	0.977	26	325
		15	A"	153	150	0.984	26	326
CH3CH2SH	ethanethiol	1	A'	3163	2966	0.938	27	327
		2	A'	3103	2872	0.925	27	328
		3	A'	3084	2872	0.931	27	329
		4	A'	2727	2580	0.946	27	330
		5	A'	1537	1453	0.945	27	331
		6	A'	1522	1453	0.954	27	332
		7	A'	1446	1385	0.958	27	333
		8	A'	1333	1309	0.982	27	334
		9	A'	1137	1097	0.965	27	335
		10	A'	1019	978	0.960	27	336
		11	A'	878	870	0.991	27	337
		12	A'	695	660	0.950	27	338
		13	A'	304	332	1.094	27	339
		14	A"	3175	2966	0.934	27	340
		15	A"	3151	2930	0.930	27	341
		16	A"	1528	1453	0.951	27	342
		17	A"	1292	1269	0.982	27	343
		18	A"	1070	1049	0.980	27	344
		19	A"	803	745	0.927	27	345
CH2Cl2	Methylene chloride	1	A1	3167	2999	0.947	28	346
		2	A1	1497	1467	0.980	28	347
		3	A1	733	717	0.978	28	348
		4	A1	292	282	0.967	28	349
		5	A2	1216	1153	0.948	28	350
		6	B1	3248	3040	0.936	28	351
		7	B1	925	898	0.970	28	352
		8	B2	1336	1268	0.949	28	353
		9	B2	772	758	0.982	28	354
CH2F2	Methane, difluoro-	1	A1	3092	2948	0.954	29	355
		2	A1	1579	1508	0.955	29	356
		3	A1	1159	1111	0.959	29	357
		4	A1	528	529	1.001	29	358
		5	A2	1290	1262	0.978	29	359
		6	B1	3158	3014	0.954	29	360
		7	B1	1206	1178	0.977	29	361
		8	B2	1511	1435	0.949	29	362
		9	B2	1166	1090	0.935	29	363
HNCO	Isocyanic acid	1	A'	3736	3538	0.947	30	364
		2	A'	2396	2269	0.947	30	365
		3	A'	1362	1327	0.974	30	366
		4	A'	793	777	0.980	30	367
		5	A'	569	577	1.015	30	368
		6	A"	625	656	1.051	30	369
CS2	Carbon disulfide	1	Σg	690	658	0.953	31	370
		2	Σu	1595	1535	0.962	31	371
		3	Πu	409	397	0.971	31	372
CH3SCH3	Dimethyl sulfide	1	A1	3186	2998	0.941	32	373
		2	A1	3078	2930	0.952	32	374
		3	A1	1521	1444	0.949	32	375
		4	A1	1410	1331	0.944	32	376
		5	A1	1081	973	0.900	32	377
		6	A1	718	695	0.969	32	378
		7	A1	263	282	1.072	32	379
		8	A2	3167	2952	0.932	32	380
		9	A2	1497	1420	0.948	32	381
		10	A2	977	919	0.940	32	382
		12	B1	3161	2970	0.940	32	383
		13	B1	1507	1439	0.955	32	384
		14	B1	1016	973	0.958	32	385
		15	B1	188	182	0.966	32	386
		16	B2	3187	2998	0.941	32	387
		17	B2	3080	2930	0.951	32	388
		18	B2	1512	1444	0.955	32	389
		19	B2	1384	1315	0.950	32	390
		20	B2	935	903	0.966	32	391
		21	B2	772	743	0.962	32	392
C3H6	Cyclopropane	1	A1'	3186	3038	0.954	33	393
		2	A1'	1558	1479	0.950	33	394
		3	A1'	1253	1188	0.948	33	395
		4	A1"	1170	1126	0.963	33	396
		5	A2'	1097	1070	0.975	33	397
		6	A2"	3276	3103	0.947	33	398
		7	A2"	871	854	0.981	33	399
		8	E'	3177	3025	0.952	33	400
		9	E'	1501	1438	0.958	33	401
		10	E'	1078	1029	0.955	33	402
		11	E'	923	866	0.938	33	403
		12	E"	3255	3082	0.947	33	404
		13	E"	1231	1188	0.965	33	405
		14	E"	748	739	0.988	33	406
C2H4O	Ethylene oxide	1	A1	3142	3006	0.957	34	407
		2	A1	1583	1498	0.946	34	408
		3	A1	1340	1271	0.949	34	409
		4	A1	1180	1120	0.949	34	410
		5	A1	935	877	0.938	34	411
		6	A2	3216	3063	0.952	34	412
		7	A2	1194	1300	1.089	34	413
		8	A2	1057	860	0.814	34	414
		9	B1	3231	3065	0.949	34	415
		10	B1	1188	1142	0.961	34	416
		11	B1	829	822	0.992	34	417
		12	B2	3133	3006	0.960	34	418
		13	B2	1535	1472	0.959	34	419
		14	B2	1156	1151	0.996	34	420
		15	B2	907	892	0.983	34	421
CH3CHClCH3	Propane, 2-chloro-	1	A'	3184	3005	0.944	35	422
		2	A'	3164	2955	0.934	35	423
		3	A'	3132	2927	0.934	35	424
		4	A'	3083	2878	0.933	35	425
		5	A'	1539	1472	0.956	35	426
		6	A'	1525	1454	0.953	35	427
		7	A'	1450	1390	0.959	35	428
		8	A'	1320	1270	0.962	35	429
		9	A'	1206	1163	0.965	35	430
		10	A'	1102	1065	0.966	35	431
		11	A'	916	888	0.969	35	432
		12	A'	641	633	0.987	35	433
		13	A'	425	418	0.983	35	434
		14	A'	341	336	0.986	35	435
		15	A'	277	253	0.914	35	436
		16	A"	3181	2997	0.942	35	437
		17	A"	3157	2985	0.945	35	438
		18	A"	3079	2947	0.957	35	439
		19	A"	1517	1472	0.970	35	440
		20	A"	1512	1454	0.962	35	441
		21	A"	1437	1377	0.958	35	442
		22	A"	1381	1334	0.966	35	443
		23	A"	1173	1123	0.958	35	444
		24	A"	968	972	1.004	35	445
		25	A"	954	936	0.981	35	446
		26	A"	325	317	0.975	35	447
		27	A"	247	276	1.119	35	448
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3227	3035	0.941	36	449
		2	A1	1709	1627	0.952	36	450
		3	A1	1427	1400	0.981	36	451
		4	A1	620	603	0.972	36	452
		5	A1	307	299	0.973	36	453
		6	A2	703	686	0.976	36	454
		7	B1	900	875	0.972	36	455
		8	B1	484	460	0.951	36	456
		9	B2	3325	3130	0.941	36	457
		10	B2	1118	1095	0.979	36	458
		11	B2	806	800	0.993	36	459
		12	B2	383	372	0.970	36	460
CH3COCl	Acetyl Chloride	1	A'	3213	3027	0.942	37	461
		2	A'	3100	2948	0.951	37	462
		3	A'	1944	1818	0.935	37	463
		4	A'	1493	1415	0.948	37	464
		5	A'	1419	1368	0.964	37	465
		6	A'	1138	1108	0.974	37	466
		7	A'	985	956	0.971	37	467
		8	A'	620	604	0.974	37	468
		9	A'	449	445	0.990	37	469
		10	A'	348	348	1.001	37	470
		11	A"	3183	2990	0.940	37	471
		12	A"	1496	1431	0.956	37	472
		13	A"	1060	1032	0.973	37	473
		14	A"	524	518	0.989	37	474
		15	A"	139	166	1.194	37	475
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3255	3070	0.943	38	476
		2	A1	1827	1728	0.946	38	477
		3	A1	1435	1360	0.948	38	478
		4	A1	968	926	0.957	38	479
		5	A1	551	550	0.998	38	480
		6	A2	730	714	0.978	38	481
		7	B1	819	803	0.980	38	482
		8	B1	641	611	0.953	38	483
		9	B2	3355	3154	0.940	38	484
		10	B2	1385	1302	0.940	38	485
		11	B2	978	955	0.976	38	486
		12	B2	439	438	0.998	38	487
CCl2O	Phosgene	1	A1	1931	1827	0.946	39	488
		2	A1	588	567	0.964	39	489
		3	A1	311	285	0.915	39	490
		4	B1	596	580	0.972	39	491
		5	B2	872	849	0.973	39	492
		6	B2	451	440	0.976	39	493
CHF3	Methane, trifluoro-	1	A1	3178	3036	0.955	40	494
		2	A1	1173	1117	0.952	40	495
		3	A1	707	700	0.990	40	496
		4	E	1446	1372	0.949	40	497
		5	E	1214	1152	0.949	40	498
		6	E	505	507	1.003	40	499
N(CH3)3	Trimethylamine	1	A1	3106	2953	0.951	41	500
		2	A1	2969	2775	0.935	41	501
		3	A1	1537	1459	0.949	41	502
		4	A1	1514	1444	0.954	41	503
		5	A1	1229	1186	0.965	41	504
		6	A1	867	828	0.956	41	505
		7	A1	354	367	1.035	41	506
		8	A2	3151	2977	0.945	41	507
		9	A2	1521	1453	0.955	41	508
		10	A2	1084	1046	0.965	41	509
		11	A2	262	255	0.971	41	510
		12	E	3154	2981	0.945	41	511
		13	E	3103	2953	0.952	41	512
		14	E	2955	2776	0.939	41	513
		15	E	1546	1471	0.951	41	514
		16	E	1513	1444	0.954	41	515
		17	E	1470	1409	0.959	41	516
		18	E	1340	1275	0.952	41	517
		19	E	1140	1103	0.968	41	518
		20	E	1091	1043	0.956	41	519
		21	E	426	424	0.994	41	520
		22	E	277	281	1.015	41	521
CFCl3	Trichloromonofluoromethane	1	A1	1169	1085	0.928	42	522
		2	A1	542	535	0.987	42	523
		3	A1	358	350	0.978	42	524
		4	E	848	847	0.999	42	525
		5	E	404	394	0.976	42	526
		6	E	250	241	0.965	42	527
CF2Cl2	difluorodichloromethane	1	A1	1162	1101	0.947	43	528
		2	A1	675	667	0.989	43	529
		3	A1	457	458	1.002	43	530
		4	A1	265	262	0.989	43	531
		5	A2	324	322	0.995	43	532
		6	B1	910	902	0.991	43	533
		7	B1	438	437	0.997	43	534
		8	B2	1255	1159	0.923	43	535
		9	B2	438	446	1.019	43	536
CF3Cl	Methane, chlorotrifluoro-	1	A1	1131	1105	0.977	44	537
		2	A1	793	781	0.985	44	538
		3	A1	473	476	1.006	44	539
		4	E	1298	1212	0.934	44	540
		5	E	561	563	1.004	44	541
		6	E	347	350	1.010	44	542
CF4	Carbon tetrafluoride	1	A1	928	909	0.979	45	543
		2	E	430	435	1.011	45	544
		3	T2	1340	1280	0.956	45	545
		4	T2	628	631	1.005	45	546
C2F6	hexafluoroethane	1	A1g	1460	1420	0.973	46	547
		2	A1g	821	809	0.985	46	548
		3	A1g	348	349	1.003	46	549
		4	A1u	49	68	1.381	46	550
		5	A2u	1151	1117	0.970	46	551
		6	A2u	714	714	1.001	46	552
		7	Eg	1294	1237	0.956	46	553
		8	Eg	620	620	1.000	46	554
		9	Eg	376	380	1.011	46	555
		10	Eu	1306	1251	0.958	46	556
		11	Eu	518	523	1.009	46	557
		12	Eu	206	216	1.048	46	558
C5H8	1,3-Butadiene, 2-methyl-	1	A'	3283	3095	0.943	47	559
		2	A'	3275	3095	0.945	47	560
		3	A'	3202	3000	0.937	47	561
		4	A'	3191	3000	0.940	47	562
		5	A'	3185	3000	0.942	47	563
		6	A'	3171	2984	0.941	47	564
		7	A'	3070	2904	0.946	47	565
		8	A'	1747	1638	0.937	47	566
		9	A'	1703	1607	0.944	47	567
		10	A'	1534	1464	0.955	47	568
		11	A'	1485	1420	0.956	47	569
		12	A'	1461	1389	0.951	47	570
		13	A'	1440	1363	0.947	47	571
		14	A'	1359	1313	0.966	47	572
		15	A'	1341	1303	0.971	47	573
		16	A'	1103	1072	0.972	47	574
		17	A'	1022	1012	0.990	47	575
		18	A'	981	953	0.971	47	576
		19	A'	811	770	0.949	47	577
		20	A'	535	530	0.991	47	578
		21	A'	425	396	0.931	47	579
		22	A'	277	196	0.708	47	580
		23	A"	3132	2949	0.941	47	581
		24	A"	1513	1451	0.959	47	582
		25	A"	1087	1034	0.951	47	583
		26	A"	1040	991	0.953	47	584
		27	A"	937	907	0.968	47	585
		28	A"	930	907	0.975	47	586
		29	A"	795	757	0.952	47	587
		30	A"	648	615	0.949	47	588
		31	A"	407	290	0.713	47	589
		32	A"	207	153	0.740	47	590
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3162	2974	0.940	48	591
		2	A'	3152	2953	0.937	48	592
		3	A'	3110	2940	0.945	48	593
		4	A'	3074	2876	0.936	48	594
		5	A'	2900	2757	0.951	48	595
		6	A'	1870	1752	0.937	48	596
		7	A'	1544	1474	0.955	48	597
		8	A'	1537	1449	0.943	48	598
		9	A'	1454	1399	0.962	48	599
		10	A'	1438	1381	0.960	48	600
		11	A'	1335	1329	0.996	48	601
		12	A'	1202	1182	0.984	48	602
		13	A'	1198	1138	0.950	48	603
		14	A'	943	922	0.978	48	604
		15	A'	862	800	0.928	48	605
		16	A'	550	632	1.148	48	606
		17	A'	356	395	1.110	48	607
		18	A'	331	272	0.821	48	608
		19	A'	234	212	0.905	48	609
		20	A"	3162	2990	0.946	48	610
		21	A"	3147	2982	0.947	48	611
		22	A"	3072	2885	0.939	48	612
		23	A"	1524	1467	0.963	48	613
		24	A"	1520	1452	0.955	48	614
		25	A"	1430	1437	1.005	48	615
		26	A"	1366	1290	0.944	48	616
		27	A"	1158	1109	0.958	48	617
		28	A"	1007	965	0.959	48	618
		29	A"	968	942	0.973	48	619
		30	A"	947	933	0.985	48	620
		31	A"	327	351	1.074	48	621
		32	A"	217	227	1.045	48	622
		33	A"	67	75	1.127	48	623
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3214	3022	0.940	49	624
		2	A	3188	3004	0.942	49	625
		3	A	3177	2991	0.941	49	626
		4	A	3151	2970	0.943	49	627
		5	A	3141	2949	0.939	49	628
		6	A	3093	2908	0.940	49	629
		7	A	1529	1462	0.956	49	630
		8	A	1523	1459	0.958	49	631
		9	A	1508	1446	0.959	49	632
		10	A	1445	1391	0.963	49	633
		11	A	1401	1347	0.962	49	634
		12	A	1345	1286	0.956	49	635
		13	A	1290	1238	0.959	49	636
		14	A	1242	1181	0.951	49	637
		15	A	1170	1120	0.957	49	638
		16	A	1112	1076	0.968	49	639
		17	A	1051	1023	0.973	49	640
		18	A	933	890	0.954	49	641
		19	A	890	850	0.955	49	642
		20	A	769	750	0.975	49	643
		21	A	695	685	0.985	49	644
		22	A	414	417	1.007	49	645
		23	A	357	358	1.004	49	646
		24	A	286	285	0.998	49	647
		25	A	261	250	0.959	49	648
		26	A	209	203	0.973	49	649
		27	A	115	108	0.938	49	650
CHClCCl2	Trichloroethylene	1	A'	3284	3082	0.938	50	651
		2	A'	1689	1586	0.939	50	652
		3	A'	1301	1247	0.958	50	653
		4	A'	963	931	0.967	50	654
		5	A'	872	840	0.963	50	655
		6	A'	650	630	0.970	50	656
		7	A'	397	384	0.966	50	657
		8	A'	284	277	0.974	50	658
		9	A'	174	178	1.023	50	659
		10	A"	820	780	0.951	50	660
		11	A"	484	451	0.932	50	661
		12	A"	210	215	1.026	50	662
CH3COOCH3	methyl acetate	1	A'	3221	3035	0.942	51	663
		2	A'	3213	3031	0.943	51	664
		3	A'	3100	2966	0.957	51	665
		4	A'	3099	2964	0.957	51	666
		5	A'	1874	1771	0.945	51	667
		6	A'	1531	1460	0.954	51	668
		7	A'	1505	1440	0.957	51	669
		8	A'	1500	1430	0.953	51	670
		9	A'	1427	1375	0.963	51	671
		10	A'	1319	1248	0.947	51	672
		11	A'	1227	1159	0.944	51	673
		12	A'	1114	1060	0.951	51	674
		13	A'	1009	980	0.972	51	675
		14	A'	886	844	0.953	51	676
		15	A'	656	639	0.975	51	677
		16	A'	425	429	1.010	51	678
		17	A'	286	303	1.060	51	679
		18	A"	3181	3005	0.945	51	680
		19	A"	3173	2994	0.944	51	681
		20	A"	1519	1460	0.961	51	682
		21	A"	1507	1430	0.949	51	683
		22	A"	1194	1187	0.994	51	684
		23	A"	1080	1036	0.959	51	685
		24	A"	612	607	0.993	51	686
		25	A"	184	187	1.019	51	687
		26	A"	132	136	1.027	51	688
		27	A"	53	110	2.075	51	689
CH3CH2CH2CH3	Butane	1	Ag	3149	2965	0.942	52	690
		2	Ag	3069	2872	0.936	52	691
		3	Ag	3051	2853	0.935	52	692
		4	Ag	1539	1460	0.949	52	693
		5	Ag	1520	1442	0.949	52	694
		6	Ag	1442	1382	0.959	52	695
		7	Ag	1424	1361	0.956	52	696
		8	Ag	1189	1151	0.968	52	697
		9	Ag	1099	1059	0.964	52	698
		10	Ag	860	837	0.973	52	699
		11	Ag	426	425	0.997	52	700
		12	Au	3145	2968	0.944	52	701
		13	Au	3103	2930	0.944	52	702
		14	Au	1533	1461	0.953	52	703
		15	Au	1310	1257	0.960	52	704
		16	Au	976	948	0.971	52	705
		17	Au	744	731	0.983	52	706
		18	Au	224	194	0.866	52	707
		19	Au	123	102	0.831	52	708
		20	Bg	3142	2965	0.944	52	709
		21	Bg	3080	2912	0.945	52	710
		22	Bg	1531	1460	0.953	52	711
		23	Bg	1354	1300	0.960	52	712
		24	Bg	1226	1180	0.962	52	713
		25	Bg	819	803	0.980	52	714
		26	Bg	263	225	0.854	52	715
		27	Bu	3150	2968	0.942	52	716
		28	Bu	3068	2870	0.935	52	717
		29	Bu	3059	2853	0.933	52	718
		30	Bu	1544	1461	0.946	52	719
		31	Bu	1524	1461	0.959	52	720
		32	Bu	1443	1379	0.956	52	721
		33	Bu	1340	1290	0.963	52	722
		34	Bu	1049	1009	0.962	52	723
		35	Bu	993	964	0.971	52	724
		36	Bu	257	271	1.056	52	725
		1	A	3157	2965	0.939	52	726
		2	A	3145	2872	0.913	52	727
		3	A	3096	2853	0.922	52	728
		4	A	3073	1460	0.475	52	729
		5	A	3058	1442	0.472	52	730
		6	A	1546	1382	0.894	52	731
		7	A	1538	1361	0.885	52	732
		8	A	1519	1151	0.758	52	733
		9	A	1444	1059	0.733	52	734
		10	A	1405	837	0.596	52	735
		11	A	1334	425	0.319	52	736
		12	A	1213	2968	2.447	52	737
		13	A	1116	2930	2.626	52	738
		14	A	1009	1461	1.447	52	739
		15	A	852	1257	1.476	52	740
		16	A	806	948	1.176	52	741
		17	A	323	731	2.263	52	742
		18	A	270	194	0.718	52	743
		19	A	110	102	0.923	52	744
		20	B	3152	2965	0.941	52	745
		21	B	3146	2912	0.926	52	746
		22	B	3101	1460	0.471	52	747
		23	B	3071	1300	0.423	52	748
		24	B	3056	1180	0.386	52	749
		25	B	1539	803	0.522	52	750
		26	B	1531	225	0.147	52	751
		27	B	1515	2968	1.959	52	752
		28	B	1446	2870	1.985	52	753
		29	B	1391	2853	2.051	52	754
		30	B	1308	1461	1.117	52	755
		31	B	1171	1461	1.248	52	756
		32	B	992	1379	1.390	52	757
		33	B	980	1290	1.316	52	758
		34	B	755	1009	1.336	52	759
		35	B	434	964	2.221	52	760
		36	B	215	271	1.262	52	761
CH2CHCHCH2	1,3-Butadiene	1	Ag	3281	3087	0.941	53	762
		2	Ag	3195	3003	0.940	53	763
		3	Ag	3179	2992	0.941	53	764
		4	Ag	1754	1630	0.930	53	765
		5	Ag	1499	1438	0.959	53	766
		6	Ag	1334	1280	0.960	53	767
		7	Ag	1250	1196	0.957	53	768
		8	Ag	915	894	0.977	53	769
		9	Ag	517	512	0.991	53	770
		10	Au	1070	1013	0.947	53	771
		11	Au	938	908	0.968	53	772
		12	Au	539	522	0.968	53	773
		13	Au	176	162	0.918	53	774
		14	Bg	1010	976	0.967	53	775
		15	Bg	942	912	0.968	53	776
		16	Bg	787	770	0.978	53	777
		17	Bu	3282	3101	0.945	53	778
		18	Bu	3195	3055	0.956	53	779
		19	Bu	3188	2984	0.936	53	780
		20	Bu	1694	1596	0.942	53	781
		21	Bu	1439	1381	0.960	53	782
		22	Bu	1334	1294	0.970	53	783
		23	Bu	1011	990	0.980	53	784
		24	Bu	297	301	1.014	53	785
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3142	2957	0.941	54	786
		2	Ag	1522	1445	0.949	54	787
		3	Ag	1376	1304	0.948	54	788
		4	Ag	1090	1052	0.966	54	789
		5	Ag	791	754	0.953	54	790
		6	Ag	305	300	0.982	54	791
		7	Au	3224	3005	0.932	54	792
		8	Au	1177	1123	0.954	54	793
		9	Au	790	773	0.979	54	794
		10	Au	122	123	1.007	54	795
		11	Bg	3203	3005	0.938	54	796
		12	Bg	1322	1264	0.956	54	797
		13	Bg	1037	989	0.954	54	798
		14	Bu	3150	2983	0.947	54	799
		15	Bu	1521	1461	0.960	54	800
		16	Bu	1290	1232	0.955	54	801
		17	Bu	750	728	0.971	54	802
		18	Bu	216	222	1.028	54	803
C3H3N	acrylonitrile	1	A'	3309	3125	0.944	55	804
		2	A'	3230	3078	0.953	55	805
		3	A'	3213	3042	0.947	55	806
		4	A'	2383	2239	0.940	55	807
		5	A'	1718	1615	0.940	55	808
		6	A'	1467	1416	0.965	55	809
		7	A'	1336	1282	0.960	55	810
		8	A'	1124	1096	0.975	55	811
		9	A'	900	869	0.965	55	812
		10	A'	582	570	0.979	55	813
		11	A'	238	242	1.015	55	814
		12	A"	1016	972	0.957	55	815
		13	A"	992	954	0.962	55	816
		14	A"	719	683	0.950	55	817
		15	A"	358	362	1.011	55	818
C3H6O	2-Propen-1-ol	1	A	3826	3675	0.960	56	819
		2	A	3273	3102	0.948	56	820
		3	A	3203	3022	0.944	56	821
		4	A	3185	2995	0.940	56	822
		5	A	3043	2934	0.964	56	823
		6	A	2999	2866	0.956	56	824
		7	A	1761	1654	0.939	56	825
		8	A	1544	1453	0.941	56	826
		9	A	1500	1414	0.942	56	827
		10	A	1448	1384	0.955	56	828
		11	A	1329	1320	0.994	56	829
		12	A	1295	1293	0.998	56	830
		13	A	1259	1191	0.946	56	831
		14	A	1177	1132	0.961	56	832
		15	A	1112	1110	0.998	56	833
		16	A	1045	1038	0.993	56	834
		17	A	984	995	1.012	56	835
		18	A	958	919	0.959	56	836
		19	A	933	885	0.949	56	837
		20	A	657	606	0.922	56	838
		21	A	452	554	1.227	56	839
		22	A	329	377	1.147	56	840
		23	A	267	277	1.038	56	841
		24	A	118	188	1.594	56	842
C2H2O2	Ethanedial	1	Ag	3012	2843	0.944	57	843
		2	Ag	1862	1745	0.937	57	844
		3	Ag	1396	1338	0.958	57	845
		4	Ag	1093	1065	0.974	57	846
		5	Ag	564	551	0.977	57	847
		6	Au	819	801	0.978	57	848
		7	Au	145	127	0.873	57	849
		8	Bg	1080	1048	0.970	57	850
		9	Bu	3007	2835	0.943	57	851
		10	Bu	1854	1732	0.934	57	852
		11	Bu	1353	1312	0.969	57	853
		12	Bu	331	339	1.025	57	854
CH3OCHO	methyl formate	1	A'	3222	3045	0.945	58	855
		2	A'	3107	2969	0.955	58	856
		3	A'	3102	2943	0.949	58	857
		4	A'	1867	1754	0.939	58	858
		5	A'	1529	1454	0.951	58	859
		6	A'	1497	1445	0.966	58	860
		7	A'	1424	1371	0.963	58	861
		8	A'	1278	1207	0.945	58	862
		9	A'	1211	1166	0.963	58	863
		10	A'	983	925	0.941	58	864
		11	A'	791	767	0.970	58	865
		12	A'	304	318	1.046	58	866
		13	A"	3186	3012	0.945	58	867
		14	A"	1520	1443	0.949	58	868
		15	A"	1195	1168	0.978	58	869
		16	A"	1050	1032	0.982	58	870
		17	A"	355	332	0.935	58	871
		18	A"	128	130	1.013	58	872
C5H12	Pentane	1	A1	3150	2973	0.944	59	873
		2	A1	3070	2892	0.942	59	874
		3	A1	3062	2866	0.936	59	875
		4	A1	3044	2866	0.942	59	876
		5	A1	1546	1480	0.957	59	877
		6	A1	1530	1463	0.956	59	878
		7	A1	1519	1450	0.954	59	879
		8	A1	1446	1379	0.954	59	880
		9	A1	1391	1346	0.968	59	881
		10	A1	1184	1144	0.966	59	882
		11	A1	1077	1036	0.962	59	883
		12	A1	891	867	0.973	59	884
		13	A1	402	401	0.997	59	885
		14	A1	177	179	1.012	59	886
		15	A2	3144	2967	0.944	59	887
		16	A2	3091	2908	0.941	59	888
		17	A2	1533	1462	0.954	59	889
		18	A2	1353	1346	0.995	59	890
		19	A2	1287	1269	0.986	59	891
		20	A2	1007	993	0.986	59	892
		21	A2	774	766	0.990	59	893
		22	A2	252	210	0.833	59	894
		23	A2	114	131	1.144	59	895
		24	B1	3145	2965	0.943	59	896
		25	B1	3107	2930	0.943	59	897
		26	B1	3073	2930	0.954	59	898
		27	B1	1532	1469	0.959	59	899
		28	B1	1348	1303	0.967	59	900
		29	B1	1225	1170	0.955	59	901
		30	B1	878	858	0.977	59	902
		31	B1	741	727	0.981	59	903
		32	B1	244	215	0.882	59	904
		33	B1	118	88	0.745	59	905
		34	B2	3149	2965	0.941	59	906
		35	B2	3069	2879	0.938	59	907
		36	B2	3055	2866	0.938	59	908
		37	B2	1539	1476	0.959	59	909
		38	B2	1521	1456	0.957	59	910
		39	B2	1442	1389	0.964	59	911
		40	B2	1435	1379	0.961	59	912
		41	B2	1307	1269	0.971	59	913
		42	B2	1104	1073	0.972	59	914
		43	B2	1062	1024	0.964	59	915
		44	B2	950	910	0.958	59	916
		45	B2	396	406	1.026	59	917
C3H2N2	Malononitrile	1	A1	3091	2935	0.950	60	918
		2	A1	2422	2275	0.939	60	919
		3	A1	1472	1395	0.948	60	920
		4	A1	921	890	0.966	60	921
		5	A1	589	582	0.989	60	922
		6	A1	147	167	1.136	60	923
		7	A2	1260	1220	0.968	60	924
		8	A2	382	367	0.960	60	925
		9	B1	3136	2968	0.946	60	926
		10	B1	952	933	0.980	60	927
		11	B1	348	337	0.967	60	928
		12	B2	2418	2275	0.941	60	929
		13	B2	1366	1318	0.965	60	930
		14	B2	1011	982	0.971	60	931
		15	B2	379	366	0.965	60	932
C4H5N	Pyrrole	1	A1	3721	3531	0.949	61	933
		2	A1	3316	3149	0.950	61	934
		3	A1	3294	3128	0.949	61	935
		4	A1	1540	1472	0.956	61	936
		5	A1	1463	1401	0.958	61	937
		6	A1	1201	1148	0.956	61	938
		7	A1	1117	1075	0.962	61	939
		8	A1	1057	1017	0.962	61	940
		9	A1	904	882	0.975	61	941
		10	A2	883	864	0.979	61	942
		11	A2	685	692	1.011	61	943
		12	A2	635	614	0.967	61	944
		13	B1	831	827	0.995	61	945
		14	B1	739	722	0.977	61	946
		15	B1	649	621	0.956	61	947
		16	B1	474	475	1.001	61	948
		17	B2	3311	3143	0.949	61	949
		18	B2	3283	3119	0.950	61	950
		19	B2	1617	1519	0.939	61	951
		20	B2	1504	1424	0.947	61	952
		21	B2	1329	1288	0.970	61	953
		22	B2	1186	1134	0.956	61	954
		23	B2	1090	1049	0.963	61	955
		24	B2	879	866	0.985	61	956
C4H4O	Furan	1	A1	3337	3161	0.947	62	957
		2	A1	3307	3140	0.949	62	958
		3	A1	1553	1491	0.960	62	959
		4	A1	1453	1384	0.953	62	960
		5	A1	1188	1140	0.959	62	961
		6	A1	1123	1066	0.949	62	962
		7	A1	1038	995	0.958	62	963
		8	A1	892	871	0.976	62	964
		9	A2	885	838	0.946	62	965
		10	A2	737	728	0.988	62	966
		11	A2	619	603	0.974	62	967
		12	B1	846	863	1.020	62	968
		13	B1	768	745	0.971	62	969
		14	B1	632	613	0.970	62	970
		15	B2	3332	3154	0.947	62	971
		16	B2	3296	3129	0.949	62	972
		17	B2	1636	1556	0.951	62	973
		18	B2	1306	1267	0.970	62	974
		19	B2	1255	1180	0.940	62	975
		20	B2	1087	1040	0.957	62	976
		21	B2	894	873	0.976	62	977
C4H4S	Thiophene	1	A1	3304	3126	0.946	63	978
		2	A1	3266	3098	0.949	63	979
		3	A1	1494	1409	0.943	63	980
		4	A1	1428	1360	0.953	63	981
		5	A1	1123	1083	0.965	63	982
		6	A1	1077	1036	0.962	63	983
		7	A1	865	872	1.008	63	984
		8	A1	622	608	0.978	63	985
		9	A2	928	867	0.935	63	986
		10	A2	694	688	0.991	63	987
		11	A2	580	567	0.977	63	988
		12	B1	888	839	0.945	63	989
		13	B1	737	712	0.966	63	990
		14	B1	461	452	0.981	63	991
		15	B2	3303	3125	0.946	63	992
		16	B2	3252	3086	0.949	63	993
		17	B2	1599	1504	0.940	63	994
		18	B2	1297	1256	0.969	63	995
		19	B2	1126	1085	0.964	63	996
		20	B2	895	903	1.009	63	997
		21	B2	769	751	0.977	63	998
C6H14	Hexane	1	Ag	3148	2966	0.942	64	999
		2	Ag	3069	2877	0.938	64	1000
		3	Ag	3057	2863	0.937	64	1001
		4	Ag	3041	2852	0.938	64	1002
		5	Ag	1541	1460	0.947	64	1003
		6	Ag	1524	1460	0.958	64	1004
		7	Ag	1518	1440	0.949	64	1005
		8	Ag	1443	1397	0.968	64	1006
		9	Ag	1437	1366	0.951	64	1007
		10	Ag	1357	1305	0.962	64	1008
		11	Ag	1181	1140	0.965	64	1009
		12	Ag	1102	1065	0.967	64	1010
		13	Ag	1046	1007	0.963	64	1011
		14	Ag	922	901	0.977	64	1012
		15	Ag	370	371	1.003	64	1013
		16	Ag	296	305	1.031	64	1014
		17	Au	3144	2967	0.944	64	1015
		18	Au	3109	2936	0.944	64	1016
		19	Au	3081	2920	0.948	64	1017
		20	Au	1534	1460	0.952	64	1018
		21	Au	1356	1303	0.961	64	1019
		22	Au	1272	1222	0.961	64	1020
		23	Au	1028	1010	0.983	64	1021
		24	Au	815	824	1.011	64	1022
		25	Au	739	726	0.983	64	1023
		26	Au	259	216	0.835	64	1024
		27	Au	103	94	0.914	64	1025
		28	Au	73	61	0.831	64	1026
		29	Bg	3144	2966	0.943	64	1027
		30	Bg	3097	2908	0.939	64	1028
		31	Bg	3069	2908	0.948	64	1029
		32	Bg	1534	1460	0.952	64	1030
		33	Bg	1351	1305	0.966	64	1031
		34	Bg	1328	1283	0.966	64	1032
		35	Bg	1224	1168	0.955	64	1033
		36	Bg	918	894	0.974	64	1034
		37	Bg	753	740	0.983	64	1035
		38	Bg	247	208	0.841	64	1036
		39	Bg	150	125	0.835	64	1037
		40	Bu	3148	2967	0.942	64	1038
		41	Bu	3068	2884	0.940	64	1039
		42	Bu	3060	2867	0.937	64	1040
		43	Bu	3045	2851	0.936	64	1041
		44	Bu	1545	1476	0.955	64	1042
		45	Bu	1532	1465	0.956	64	1043
		46	Bu	1517	1452	0.957	64	1044
		47	Bu	1443	1387	0.961	64	1045
		48	Bu	1413	1375	0.973	64	1046
		49	Bu	1286	1249	0.971	64	1047
		50	Bu	1100	1061	0.964	64	1048
		51	Bu	1080	1035	0.958	64	1049
		52	Bu	913	888	0.973	64	1050
		53	Bu	465	470	1.010	64	1051
		54	Bu	131	139	1.058	64	1052
C6H12	Cyclohexane	1	A1g	3106	2930	0.943	65	1053
		2	A1g	3051	2852	0.935	65	1054
		3	A1g	1541	1465	0.951	65	1055
		4	A1g	1198	1157	0.966	65	1056
		5	A1g	827	802	0.970	65	1057
		6	A1g	382	383	1.003	65	1058
		7	A1u	1402	1383	0.986	65	1059
		8	A1u	1149	1157	1.007	65	1060
		9	A1u	1128	1057	0.937	65	1061
		10	A2g	1362	1437	1.055	65	1062
		11	A2g	1083	1090	1.007	65	1063
		12	A2u	3115	2915	0.936	65	1064
		13	A2u	3055	2860	0.936	65	1065
		14	A2u	1523	1437	0.943	65	1066
		15	A2u	1055	1030	0.977	65	1067
		16	A2u	520	523	1.006	65	1068
		17	Eg	3107	2930	0.943	65	1069
		18	Eg	3053	2897	0.949	65	1070
		19	Eg	1511	1443	0.955	65	1071
		20	Eg	1408	1347	0.956	65	1072
		21	Eg	1315	1266	0.963	65	1073
		22	Eg	1060	1027	0.968	65	1074
		23	Eg	801	785	0.980	65	1075
		24	Eg	427	426	0.998	65	1076
		25	Eu	3103	2933	0.945	65	1077
		26	Eu	3049	2863	0.939	65	1078
		27	Eu	1519	1457	0.959	65	1079
		28	Eu	1406	1355	0.964	65	1080
		29	Eu	1304	1261	0.967	65	1081
		30	Eu	927	907	0.979	65	1082
		31	Eu	889	863	0.971	65	1083
		32	Eu	232	248	1.070	65	1084
		1	A	3130	2930	0.936	65	1085
		2	A	3117	2852	0.915	65	1086
		3	A	3101	1465	0.472	65	1087
		4	A	3074	1157	0.376	65	1088
		5	A	3068	802	0.261	65	1089
		6	A	3063	383	0.125	65	1090
		7	A	1553	1383	0.890	65	1091
		8	A	1536	1157	0.753	65	1092
		9	A	1518	1057	0.696	65	1093
		10	A	1409	1437	1.020	65	1094
		11	A	1384	1090	0.787	65	1095
		12	A	1355	2915	2.152	65	1096
		13	A	1318	2860	2.170	65	1097
		14	A	1290	1437	1.114	65	1098
		15	A	1276	1030	0.807	65	1099
		16	A	1081	523	0.484	65	1100
		17	A	1054	2930	2.780	65	1101
		19	A	914	2897	3.168	65	1102
		21	A	790	1443	1.826	65	1103
		23	A	430	1347	3.131	65	1104
		25	A	107	1266	11.832	65	1105
		27	B	3114	1027	0.330	65	1106
		29	B	3074	785	0.255	65	1107
		31	B	3055	426	0.139	65	1108
		33	B	1527	2933	1.920	65	1109
		35	B	1404	2863	2.040	65	1110
		37	B	1398	1457	1.043	65	1111
		39	B	1193	1355	1.135	65	1112
		41	B	1138	1261	1.108	65	1113
		43	B	1030	907	0.881	65	1114
		45	B	887	863	0.973	65	1115
		47	B	557	248	0.445	65	1116
C5H5N	Pyridine	1	A1	3248	3094	0.953	66	1117
		2	A1	3223	3073	0.953	66	1118
		3	A1	3202	3030	0.946	66	1119
		4	A1	1671	1584	0.948	66	1120
		5	A1	1543	1483	0.961	66	1121
		6	A1	1265	1218	0.963	66	1122
		7	A1	1112	1072	0.964	66	1123
		8	A1	1062	1032	0.972	66	1124
		9	A1	1021	991	0.971	66	1125
		10	A1	613	601	0.981	66	1126
		11	A2	1007	980	0.973	66	1127
		12	A2	906	880	0.972	66	1128
		13	A2	386	373	0.966	66	1129
		14	B1	1021	1007	0.987	66	1130
		15	B1	967	937	0.969	66	1131
		16	B1	770	744	0.967	66	1132
		17	B1	723	700	0.969	66	1133
		18	B1	421	403	0.958	66	1134
		19	B2	3240	3087	0.953	66	1135
		20	B2	3200	3042	0.951	66	1136
		21	B2	1668	1581	0.948	66	1137
		22	B2	1500	1442	0.962	66	1138
		23	B2	1402	1362	0.972	66	1139
		24	B2	1342	1227	0.914	66	1140
		25	B2	1187	1143	0.963	66	1141
		26	B2	1099	1079	0.982	66	1142
		27	B2	672	652	0.971	66	1143
C5H11N	Piperidine	1	A'	3555	3341	0.940	67	1144
		2	A'	3127	2947	0.942	67	1145
		3	A'	3111	2931	0.942	67	1146
		4	A'	3108	2917	0.939	67	1147
		5	A'	3073	2892	0.941	67	1148
		6	A'	3053	2850	0.933	67	1149
		7	A'	2943	2730	0.928	67	1150
		8	A'	1540	1476	0.959	67	1151
		9	A'	1524	1452	0.953	67	1152
		10	A'	1513	1444	0.954	67	1153
		11	A'	1453	1386	0.954	67	1154
		12	A'	1405	1365	0.971	67	1155
		13	A'	1338	1346	1.006	67	1156
		14	A'	1309	1266	0.967	67	1157
		15	A'	1185	1164	0.983	67	1158
		16	A'	1083	1035	0.955	67	1159
		17	A'	1072	1006	0.939	67	1160
		18	A'	933	906	0.971	67	1161
		19	A'	888	853	0.961	67	1162
		20	A'	846	822	0.972	67	1163
		21	A'	791	743	0.940	67	1164
		22	A'	546	546	1.000	67	1165
		23	A'	436	432	0.991	67	1166
		24	A'	399	404	1.013	67	1167
		25	A'	248	246	0.992	67	1168
		26	A"	3122	2940	0.942	67	1169
		27	A"	3108	2902	0.934	67	1170
		28	A"	3074	2850	0.927	67	1171
		29	A"	2937	2803	0.954	67	1172
		30	A"	1528	1468	0.961	67	1173
		31	A"	1513	1460	0.965	67	1174
		32	A"	1502	1436	0.956	67	1175
		33	A"	1408	1332	0.946	67	1176
		34	A"	1387	1318	0.950	67	1177
		35	A"	1368	1285	0.939	67	1178
		36	A"	1316	1258	0.956	67	1179
		37	A"	1211	1191	0.984	67	1180
		38	A"	1186	1146	0.966	67	1181
		39	A"	1172	1115	0.951	67	1182
		40	A"	1087	1052	0.968	67	1183
		41	A"	994	964	0.970	67	1184
		42	A"	904	874	0.966	67	1185
		43	A"	831	810	0.975	67	1186
		44	A"	453	445	0.983	67	1187
		45	A"	249	254	1.021	67	1188
		1	A'	3519	3341	0.949	67	1189
		2	A'	3118	2947	0.945	67	1190
		3	A'	3110	2931	0.942	67	1191
		4	A'	3104	2917	0.940	67	1192
		5	A'	3057	2892	0.946	67	1193
		6	A'	3054	2850	0.933	67	1194
		7	A'	3049	2730	0.895	67	1195
		8	A'	1533	1476	0.963	67	1196
		9	A'	1515	1452	0.958	67	1197
		10	A'	1513	1444	0.954	67	1198
		11	A'	1422	1386	0.975	67	1199
		12	A'	1406	1365	0.971	67	1200
		13	A'	1363	1346	0.987	67	1201
		14	A'	1302	1266	0.972	67	1202
		15	A'	1208	1164	0.963	67	1203
		16	A'	1069	1035	0.968	67	1204
		17	A'	1032	1006	0.975	67	1205
		18	A'	940	906	0.964	67	1206
		19	A'	879	853	0.970	67	1207
		20	A'	838	822	0.981	67	1208
		21	A'	787	743	0.944	67	1209
		22	A'	551	546	0.991	67	1210
		23	A'	438	432	0.987	67	1211
		24	A'	389	404	1.038	67	1212
		25	A'	242	246	1.015	67	1213
		26	A"	3116	2940	0.943	67	1214
		27	A"	3102	2902	0.935	67	1215
		28	A"	3054	2850	0.933	67	1216
		29	A"	3047	2803	0.920	67	1217
		30	A"	1523	1468	0.964	67	1218
		31	A"	1511	1460	0.966	67	1219
		32	A"	1500	1436	0.957	67	1220
		33	A"	1406	1332	0.948	67	1221
		34	A"	1394	1318	0.946	67	1222
		35	A"	1367	1285	0.940	67	1223
		36	A"	1320	1258	0.953	67	1224
		37	A"	1242	1191	0.959	67	1225
		38	A"	1160	1146	0.988	67	1226
		39	A"	1136	1115	0.981	67	1227
		40	A"	1086	1052	0.969	67	1228
		41	A"	961	964	1.003	67	1229
		42	A"	896	874	0.976	67	1230
		43	A"	816	810	0.992	67	1231
		44	A"	457	445	0.975	67	1232
		45	A"	234	254	1.084	67	1233
CH2CHCH3	Propene	1	A'	3271	3090	0.945	68	1234
		2	A'	3189	3013	0.945	68	1235
		3	A'	3179	2991	0.941	68	1236
		4	A'	3156	2954	0.936	68	1237
		5	A'	3063	2871	0.937	68	1238
		6	A'	1758	1650	0.938	68	1239
		7	A'	1526	1470	0.963	68	1240
		8	A'	1477	1420	0.961	68	1241
		9	A'	1434	1378	0.961	68	1242
		10	A'	1343	1297	0.966	68	1243
		11	A'	1210	1171	0.968	68	1244
		12	A'	957	963	1.007	68	1245
		13	A'	948	920	0.971	68	1246
		14	A'	426	428	1.006	68	1247
		15	A"	3122	2954	0.946	68	1248
		16	A"	1512	1443	0.954	68	1249
		17	A"	1083	1045	0.965	68	1250
		18	A"	1042	991	0.951	68	1251
		19	A"	945	912	0.965	68	1252
		20	A"	592	578	0.977	68	1253
		21	A"	208	174	0.837	68	1254
CH3OCH3	Dimethyl ether	1	A1	3170	2996	0.945	69	1255
		2	A1	3016	2817	0.934	69	1256
		3	A1	1556	1464	0.941	69	1257
		4	A1	1524	1452	0.953	69	1258
		5	A1	1288	1244	0.966	69	1259
		6	A1	991	928	0.937	69	1260
		7	A1	418	418	1.001	69	1261
		8	A2	3061	2952	0.964	69	1262
		9	A2	1515	1464	0.966	69	1263
		10	A2	1183	1150	0.972	69	1264
		11	A2	225	203	0.901	69	1265
		12	B1	3056	2925	0.957	69	1266
		13	B1	1525	1464	0.960	69	1267
		14	B1	1218	1179	0.968	69	1268
		15	B1	255	242	0.948	69	1269
		16	B2	3168	2996	0.946	69	1270
		17	B2	3003	2817	0.938	69	1271
		18	B2	1533	1464	0.955	69	1272
		19	B2	1489	1452	0.975	69	1273
		20	B2	1248	1227	0.984	69	1274
		21	B2	1153	1102	0.956	69	1275
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3185	2989	0.938	70	1276
		2	A1	3165	2941	0.929	70	1277
		3	A1	3061	2911	0.951	70	1278
		4	A1	1765	1661	0.941	70	1279
		5	A1	1535	1470	0.958	70	1280
		6	A1	1473	1416	0.961	70	1281
		7	A1	1441	1366	0.948	70	1282
		8	A1	1100	1064	0.967	70	1283
		9	A1	837	801	0.957	70	1284
		10	A1	377	383	1.017	70	1285
		11	A2	3113	2970	0.954	70	1286
		12	A2	1502	1459	0.971	70	1287
		13	A2	1036	1076	1.038	70	1288
		14	A2	711			70	1289
		15	A2	173	193	1.118	70	1290
		16	B1	3115	2945	0.945	70	1291
		17	B1	1521	1444	0.949	70	1292
		18	B1	1123	1079	0.961	70	1293
		19	B1	926	890	0.961	70	1294
		20	B1	439	429	0.978	70	1295
		21	B1	212	196	0.924	70	1296
		22	B2	3267	3086	0.945	70	1297
		23	B2	3163	2980	0.942	70	1298
		24	B2	3055	2893	0.947	70	1299
		25	B2	1517	1458	0.961	70	1300
		26	B2	1443	1381	0.957	70	1301
		27	B2	1324	1282	0.968	70	1302
		28	B2	1000	1043	1.043	70	1303
		29	B2	977	974	0.996	70	1304
		30	B2	437	430	0.985	70	1305
C2F4	Tetrafluoroethylene	1	Ag	1962	1872	0.954	71	1306
		2	Ag	815	778	0.955	71	1307
		3	Ag	396	394	0.995	71	1308
		4	Au	198	190	0.960	71	1309
		5	B1u	1227	1186	0.966	71	1310
		6	B1u	553	558	1.009	71	1311
		7	B2g	502	508	1.013	71	1312
		8	B2u	1400	1337	0.955	71	1313
		9	B2u	200	218	1.090	71	1314
		10	B3g	1405	1340	0.954	71	1315
		11	B3g	554	551	0.995	71	1316
		12	B3u	428	406	0.949	71	1317
CH3CH2CHO	Propanal	1	A'	3175	2981	0.939	72	1318
		2	A'	3095	2904	0.938	72	1319
		3	A'	3053	2895	0.948	72	1320
		4	A'	2935	2809	0.957	72	1321
		5	A'	1868	1743	0.933	72	1322
		6	A'	1532	1460	0.953	72	1323
		7	A'	1484	1416	0.954	72	1324
		8	A'	1451	1390	0.958	72	1325
		9	A'	1436	1376	0.958	72	1326
		10	A'	1392	1335	0.959	72	1327
		11	A'	1132	1093	0.965	72	1328
		12	A'	1020	993	0.974	72	1329
		13	A'	878	848	0.965	72	1330
		14	A'	681	668	0.981	72	1331
		15	A'	258	271	1.051	72	1332
		16	A"	3179	2992	0.941	72	1333
		17	A"	3085	2942	0.954	72	1334
		18	A"	1528	1451	0.950	72	1335
		19	A"	1297	1250	0.964	72	1336
		20	A"	1160	1118	0.963	72	1337
		21	A"	912	892	0.979	72	1338
		22	A"	678	660	0.974	72	1339
		23	A"	233	220	0.945	72	1340
		24	A"	133	135	1.017	72	1341
C4H9N	Pyrrolidine	1	A'	3561	3356	0.942	73	1342
		2	A'	3165	2975	0.940	73	1343
		3	A'	3123	2927	0.937	73	1344
		4	A'	3110	2889	0.929	73	1345
		5	A'	2968	2824	0.952	73	1346
		6	A'	1566	1484	0.947	73	1347
		7	A'	1538	1447	0.941	73	1348
		8	A'	1425	1292	0.907	73	1349
		9	A'	1344	1273	0.947	73	1350
		10	A'	1271	1228	0.966	73	1351
		11	A'	1250	1181	0.945	73	1352
		12	A'	1094	974	0.890	73	1353
		13	A'	1028	920	0.895	73	1354
		14	A'	971	901	0.928	73	1355
		15	A'	928	871	0.939	73	1356
		16	A'	899	832	0.925	73	1357
		17	A'	780	789	1.011	73	1358
		18	A'	585	579	0.990	73	1359
		19	A'	301	299	0.994	73	1360
		20	A"	3146	2967	0.943	73	1361
		21	A"	3117	2916	0.935	73	1362
		22	A"	3102	2879	0.928	73	1363
		23	A"	2963	2818	0.951	73	1364
		24	A"	1546	1459	0.944	73	1365
		25	A"	1516	1412	0.931	73	1366
		26	A"	1466	1341	0.915	73	1367
		27	A"	1351	1268	0.939	73	1368
		28	A"	1329	1211	0.911	73	1369
		29	A"	1269	1203	0.948	73	1370
		30	A"	1223	1171	0.958	73	1371
		31	A"	1164	1099	0.944	73	1372
		32	A"	1129	1023	0.906	73	1373
		33	A"	957	883	0.923	73	1374
		34	A"	888	848	0.955	73	1375
		35	A"	641	600	0.936	73	1376
		36	A"	77	65	0.843	73	1377
C4H8O2	1,4-Dioxane	1	Ag	3143	2968	0.944	74	1378
		2	Ag	3024	2856	0.944	74	1379
		3	Ag	1526	1444	0.946	74	1380
		4	Ag	1454	1397	0.961	74	1381
		5	Ag	1355	1305	0.963	74	1382
		6	Ag	1166	1128	0.968	74	1383
		7	Ag	1054	1015	0.963	74	1384
		8	Ag	876	837	0.956	74	1385
		9	Ag	439	435	0.990	74	1386
		10	Ag	422	424	1.004	74	1387
		11	Au	3141	2970	0.946	74	1388
		12	Au	3017	2863	0.949	74	1389
		13	Au	1511	1449	0.959	74	1390
		14	Au	1418	1369	0.965	74	1391
		15	Au	1307	1256	0.961	74	1392
		16	Au	1195	1136	0.951	74	1393
		17	Au	1128	1086	0.963	74	1394
		18	Au	917	881	0.961	74	1395
		19	Au	252	288	1.141	74	1396
		20	Bg	3141	2968	0.945	74	1397
		21	Bg	3028	2856	0.943	74	1398
		22	Bg	1509	1459	0.967	74	1399
		23	Bg	1379	1335	0.968	74	1400
		24	Bg	1260	1217	0.966	74	1401
		25	Bg	1185	1110	0.936	74	1402
		26	Bg	881	853	0.968	74	1403
		27	Bg	491	490	0.999	74	1404
		28	Bu	3142	2970	0.945	74	1405
		29	Bu	3033	2863	0.944	74	1406
		30	Bu	1520	1457	0.958	74	1407
		31	Bu	1437	1378	0.959	74	1408
		32	Bu	1342	1291	0.962	74	1409
		33	Bu	1085	1052	0.970	74	1410
		34	Bu	926	889	0.961	74	1411
		35	Bu	612	610	0.997	74	1412
		36	Bu	273	274	1.005	74	1413
CO2	Carbon dioxide	1	Σg	1397	1333	0.954	75	1414
		2	Σu	2479	2349	0.948	75	1415
		3	Πu	655	667	1.018	75	1416
C2Cl4	Tetrachloroethylene	1	Ag	1662	1571	0.945	76	1417
		2	Ag	466	447	0.959	76	1418
		3	Ag	246	237	0.965	76	1419
		4	Au	100	110	1.101	76	1420
		5	B1u	803	777	0.967	76	1421
		6	B1u	325	310	0.953	76	1422
		7	B2g	556	512	0.921	76	1423
		8	B2u	936	908	0.970	76	1424
		9	B2u	183	176	0.963	76	1425
		10	B3g	1021	1000	0.979	76	1426
		11	B3g	354	347	0.980	76	1427
		12	B3u	303	288	0.949	76	1428
C5H8	Cyclopentene	1	A'	3248	3066	0.944	77	1429
		2	A'	3149	2958	0.939	77	1430
		3	A'	3109	2916	0.938	77	1431
		4	A'	3090	2902	0.939	77	1432
		5	A'	3048	2852	0.936	77	1433
		6	A'	1724	1616	0.937	77	1434
		7	A'	1541	1467	0.952	77	1435
		8	A'	1513	1449	0.958	77	1436
		9	A'	1358	1302	0.959	77	1437
		10	A'	1250	1284	1.027	77	1438
		11	A'	1144	1213	1.060	77	1439
		12	A'	1084	1048	0.967	77	1440
		13	A'	1000	964	0.964	77	1441
		14	A'	930	962	1.034	77	1442
		15	A'	837	904	1.081	77	1443
		16	A'	723	692	0.957	77	1444
		17	A'	613	603	0.984	77	1445
		18	A'	147	254	1.724	77	1446
		19	A"	3223	3039	0.943	77	1447
		20	A"	3101	2967	0.957	77	1448
		21	A"	3049	2927	0.960	77	1449
		22	A"	1520	1467	0.965	77	1450
		23	A"	1407	1432	1.018	77	1451
		24	A"	1347	1356	1.007	77	1452
		25	A"	1325	1302	0.983	77	1453
		26	A"	1250	1297	1.037	77	1454
		27	A"	1169	1207	1.033	77	1455
		28	A"	1066	1113	1.044	77	1456
		29	A"	980	1082	1.104	77	1457
		30	A"	941	937	0.996	77	1458
		31	A"	910	800	0.879	77	1459
		32	A"	786	702	0.893	77	1460
		33	A"	393	387	0.984	77	1461
C2H5N	Aziridine	1	A'	3542	3338	0.943	78	1462
		2	A'	3248	3079	0.948	78	1463
		3	A'	3159	3015	0.954	78	1464
		4	A'	1565	1482	0.947	78	1465
		5	A'	1329	1237	0.931	78	1466
		6	A'	1276	1211	0.949	78	1467
		7	A'	1139	1090	0.957	78	1468
		8	A'	1022	998	0.977	78	1469
		9	A'	912	856	0.939	78	1470
		10	A'	785	773	0.985	78	1471
		11	A"	3235	3079	0.952	78	1472
		12	A"	3152	3015	0.956	78	1473
		13	A"	1527	1463	0.958	78	1474
		14	A"	1299	1268	0.976	78	1475
		15	A"	1168	1131	0.968	78	1476
		16	A"	1121	1095	0.977	78	1477
		17	A"	934	904	0.967	78	1478
		18	A"	920	817	0.888	78	1479
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3280	3077	0.938	79	1480
		2	A1	1701	1587	0.933	79	1481
		3	A1	1243	1179	0.949	79	1482
		4	A1	741	711	0.960	79	1483
		5	A1	168	173	1.029	79	1484
		6	A2	915	876	0.958	79	1485
		7	A2	428	406	0.949	79	1486
		8	B1	726	697	0.960	79	1487
		9	B2	3260	3072	0.942	79	1488
		10	B2	1347	1303	0.967	79	1489
		11	B2	886	857	0.967	79	1490
		12	B2	588	571	0.970	79	1491
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3280	3073	0.937	80	1492
		2	Ag	1694	1578	0.931	80	1493
		3	Ag	1327	1274	0.960	80	1494
		4	Ag	880	846	0.961	80	1495
		5	Ag	359	350	0.974	80	1496
		6	Au	946	900	0.951	80	1497
		7	Au	218	227	1.040	80	1498
		8	Bg	798	763	0.956	80	1499
		9	Bu	3276	3090	0.943	80	1500
		10	Bu	1252	1200	0.959	80	1501
		11	Bu	853	828	0.970	80	1502
		12	Bu	241	250	1.039	80	1503
C5H8	Spiropentane	1	A1	3166	3000	0.948	81	1504
		2	A1	1527	1423	0.932	81	1505
		3	A1	1121	1160	1.035	81	1506
		4	A1	1074	1037	0.965	81	1507
		5	A1	627	588	0.938	81	1508
		6	A2	3240	3070	0.948	81	1509
		7	A2	1190	1174	0.987	81	1510
		8	A2	846	919	1.086	81	1511
		9	B1	3239	3066	0.947	81	1512
		10	B1	1201	1166	0.971	81	1513
		11	B1	1040	888	0.854	81	1514
		12	B1	295	300	1.017	81	1515
		13	B2	3165	3000	0.948	81	1516
		14	B2	1627	1521	0.935	81	1517
		15	B2	1464	1415	0.966	81	1518
		16	B2	1033	990	0.959	81	1519
		17	B2	945	872	0.922	81	1520
		18	E	3253	3067	0.943	81	1521
		19	E	3161	2985	0.944	81	1522
		20	E	1492	1431	0.959	81	1523
		21	E	1205	1150	0.954	81	1524
		22	E	1091	1049	0.961	81	1525
		23	E	914	870	0.951	81	1526
		24	E	801	780	0.974	81	1527
		25	E	309	308	0.998	81	1528
C8H8	cubane	1	A1g	3184	2995	0.941	82	1529
		2	A1g	1046	1002	0.958	82	1530
		3	A2u	3147	2978	0.946	82	1531
		4	A2u	1043	839	0.804	82	1532
		5	Eg	1151	1083	0.941	82	1533
		6	Eg	941	912	0.969	82	1534
		7	Eu	1202	1151	0.957	82	1535
		8	Eu	630	617	0.980	82	1536
		9	T1g	1175	1130	0.962	82	1537
		10	T1u	3166	2978	0.941	82	1538
		11	T1u	1302	1230	0.945	82	1539
		12	T1u	894	853	0.955	82	1540
		13	T2g	3159	2970	0.940	82	1541
		14	T2g	1262	1182	0.937	82	1542
		15	T2g	867	821	0.947	82	1543
		16	T2g	686	665	0.970	82	1544
		17	T2u	1108	1036	0.935	82	1545
		18	T2u	868	829	0.955	82	1546
C3H4N2	1H-Pyrazole	1	A'	3713	3523	0.949	83	1547
		2	A'	3324	3155	0.949	83	1548
		3	A'	3307	3137	0.949	83	1549
		4	A'	3293	3126	0.949	83	1550
		5	A'	1607	1531	0.953	83	1551
		6	A'	1528	1447	0.947	83	1552
		7	A'	1467	1395	0.951	83	1553
		8	A'	1421	1358	0.955	83	1554
		9	A'	1311	1254	0.956	83	1555
		10	A'	1216	1159	0.953	83	1556
		11	A'	1175	1121	0.954	83	1557
		12	A'	1079	1054	0.977	83	1558
		13	A'	1075	1009	0.939	83	1559
		14	A'	949	924	0.974	83	1560
		15	A'	926	908	0.981	83	1561
		16	A"	901	879	0.976	83	1562
		17	A"	847	833	0.984	83	1563
		18	A"	763	745	0.977	83	1564
		19	A"	704	674	0.958	83	1565
		20	A"	644	623	0.967	83	1566
		21	A"	531	516	0.972	83	1567
C3H3NO	Isoxazole	1	A'	3339	3140	0.940	84	1568
		2	A'	3316	3128	0.943	84	1569
		3	A'	3296	3086	0.936	84	1570
		4	A'	1643	1653	1.006	84	1571
		5	A'	1507	1560	1.035	84	1572
		6	A'	1434	1432	0.999	84	1573
		7	A'	1275	1373	1.076	84	1574
		8	A'	1188	1217	1.024	84	1575
		9	A'	1154	1128	0.977	84	1576
		10	A'	1065	1089	1.023	84	1577
		11	A'	954	1021	1.070	84	1578
		12	A'	935	856	0.915	84	1579
		13	A'	930			84	1580
		14	A"	916	1033	1.128	84	1581
		15	A"	879	889	1.011	84	1582
		16	A"	793	764	0.964	84	1583
		17	A"	658	632	0.960	84	1584
		18	A"	616	595	0.966	84	1585
C3H4N2	1H-Imidazole	1	A'	3704	3517	0.950	85	1586
		2	A'	3327	3143	0.945	85	1587
		3	A'	3299	3123	0.947	85	1588
		4	A'	3294	3110	0.944	85	1589
		5	A'	1598	1448	0.906	85	1590
		6	A'	1544	1404	0.909	85	1591
		7	A'	1479	1328	0.898	85	1592
		8	A'	1410	1265	0.897	85	1593
		9	A'	1302	1188	0.913	85	1594
		10	A'	1202	1098	0.914	85	1595
		11	A'	1172	1062	0.906	85	1596
		12	A'	1124	1013	0.902	85	1597
		13	A'	1097	988	0.900	85	1598
		14	A'	950	923	0.971	85	1599
		15	A'	909	898	0.988	85	1600
		16	A"	871	831	0.954	85	1601
		17	A"	814	758	0.931	85	1602
		18	A"	731	674	0.922	85	1603
		19	A"	691	663	0.960	85	1604
		20	A"	653	621	0.951	85	1605
		21	A"	528	539	1.020	85	1606
C3H3NO	Oxazole	1	A'	3353	3170	0.945	86	1607
		2	A'	3330	3144	0.944	86	1608
		3	A'	3313	3141	0.948	86	1609
		4	A'	1621	1537	0.948	86	1610
		5	A'	1573	1504	0.956	86	1611
		6	A'	1396	1324	0.948	86	1612
		7	A'	1292	1252	0.969	86	1613
		8	A'	1208	1139	0.943	86	1614
		9	A'	1164	1086	0.933	86	1615
		10	A'	1132	1078	0.952	86	1616
		11	A'	1106	1046	0.946	86	1617
		12	A'	938	899	0.959	86	1618
		13	A'	922	854	0.926	86	1619
		14	A"	880	907	1.030	86	1620
		15	A"	843	830	0.984	86	1621
		16	A"	768	750	0.976	86	1622
		17	A"	674	647	0.961	86	1623
		18	A"	635	607	0.955	86	1624
C2H3N3	1H-1,2,4-Triazole	1	A'	3703			87	1625
		2	A'	3315	3140	0.947	87	1626
		3	A'	3310	3110	0.939	87	1627
		4	A'	1596	1540	0.965	87	1628
		5	A'	1512	1495	0.989	87	1629
		6	A'	1435	1473	1.026	87	1630
		7	A'	1360	1390	1.022	87	1631
		8	A'	1298	1280	0.986	87	1632
		9	A'	1221	1190	0.975	87	1633
		10	A'	1177	1155	0.981	87	1634
		11	A'	1116	1070	0.959	87	1635
		12	A'	1002	965	0.963	87	1636
		13	A'	968	930	0.961	87	1637
		14	A"	910	990	1.088	87	1638
		15	A"	853	885	1.038	87	1639
		16	A"	711	693	0.975	87	1640
		17	A"	692	660	0.953	87	1641
		18	A"	570	640	1.123	87	1642
CH2N4	1H-Tetrazole	1	A'	3702	3447	0.931	88	1643
		2	A'	3341	3102	0.928	88	1644
		3	A'	1545	1441	0.932	88	1645
		4	A'	1499	1384	0.923	88	1646
		5	A'	1341	1259	0.939	88	1647
		6	A'	1299	1159	0.892	88	1648
		7	A'	1171	1084	0.926	88	1649
		8	A'	1111	1015	0.914	88	1650
		9	A'	1096	1002	0.914	88	1651
		10	A'	1030	969	0.941	88	1652
		11	A'	995	925	0.929	88	1653
		12	A"	861	906	1.052	88	1654
		13	A"	752	663	0.881	88	1655
		14	A"	703	658	0.936	88	1656
		15	A"	598	578	0.967	88	1657
C4H4N2	Pyridazine	1	A1	3254	3063	0.941	89	1658
		2	A1	3230	3043	0.942	89	1659
		3	A1	1651	1572	0.952	89	1660
		4	A1	1512	1414	0.935	89	1661
		5	A1	1238	1283	1.036	89	1662
		6	A1	1191	1160	0.974	89	1663
		7	A1	1120	1063	0.949	89	1664
		8	A1	1043	964	0.924	89	1665
		9	A1	685	619	0.904	89	1666
		10	A2	1027	936	0.912	89	1667
		11	A2	953	863	0.905	89	1668
		12	A2	777	751	0.966	89	1669
		13	A2	376	421	1.120	89	1670
		14	B1	988			89	1671
		15	B1	769	760	0.988	89	1672
		16	B1	379	370	0.977	89	1673
		17	B2	3241	3075	0.949	89	1674
		18	B2	3225	3043	0.944	89	1675
		19	B2	1650	1565	0.949	89	1676
		20	B2	1463	1444	0.987	89	1677
		21	B2	1334	1239	0.929	89	1678
		22	B2	1103	1052	0.953	89	1679
		23	B2	1061	1009	0.951	89	1680
		24	B2	633	664	1.049	89	1681
C4H4N2	1,3-Diazine	1	A1	3256	3082	0.947	90	1682
		2	A1	3223	3053	0.947	90	1683
		3	A1	3206	3049	0.951	90	1684
		4	A1	1660	1572	0.947	90	1685
		5	A1	1466	1465	0.999	90	1686
		6	A1	1183	1155	0.976	90	1687
		7	A1	1095	1065	0.972	90	1688
		8	A1	1025	969	0.946	90	1689
		9	A1	699	679	0.971	90	1690
		10	A2	1012	960	0.949	90	1691
		11	A2	409	398	0.972	90	1692
		12	B1	1032	1033	1.001	90	1693
		13	B1	988	980	0.992	90	1694
		14	B1	832	804	0.967	90	1695
		15	B1	742	719	0.968	90	1696
		16	B1	353	347	0.982	90	1697
		17	B2	3209	3047	0.950	90	1698
		18	B2	1657	1569	0.947	90	1699
		19	B2	1524	1411	0.926	90	1700
		20	B2	1413	1356	0.960	90	1701
		21	B2	1301	1224	0.941	90	1702
		22	B2	1256	1158	0.922	90	1703
		23	B2	1113	1071	0.962	90	1704
		24	B2	632	621	0.982	90	1705
C4H4N2	Pyrazine	1	Ag	3230	3055	0.946	91	1706
		2	Ag	1663	1580	0.950	91	1707
		3	Ag	1275	1233	0.967	91	1708
		4	Ag	1064	1016	0.955	91	1709
		5	Ag	607	602	0.992	91	1710
		6	Au	1006	960	0.955	91	1711
		7	Au	351	350	0.996	91	1712
		8	B1g	955	927	0.971	91	1713
		9	B1u	3208	3012	0.939	91	1714
		10	B1u	1545	1483	0.960	91	1715
		11	B1u	1186	1130	0.953	91	1716
		12	B1u	1039	1018	0.980	91	1717
		13	B2g	996	983	0.987	91	1718
		14	B2g	782	756	0.966	91	1719
		15	B2u	3223	3069	0.952	91	1720
		16	B2u	1469	1411	0.961	91	1721
		17	B2u	1279	1149	0.898	91	1722
		18	B2u	1112	1063	0.956	91	1723
		19	B3g	3208	3040	0.948	91	1724
		20	B3g	1631	1525	0.935	91	1725
		21	B3g	1392	1346	0.967	91	1726
		22	B3g	725	704	0.970	91	1727
		23	B3u	811	785	0.968	91	1728
		24	B3u	435	418	0.961	91	1729
C3H3N3	1,3,5-Triazine	1	A1'	3228	3042	0.942	92	1730
		2	A1'	1168	1132	0.969	92	1731
		3	A1'	1030	992	0.963	92	1732
		4	A2'	1420	1278	0.900	92	1733
		5	A2'	1238	1068	0.863	92	1734
		6	A2"	954	925	0.969	92	1735
		7	A2"	763	737	0.966	92	1736
		8	E'	3223	3056	0.948	92	1737
		9	E'	1650	1555	0.943	92	1738
		10	E'	1469	1410	0.960	92	1739
		11	E'	1225	1176	0.960	92	1740
		12	E'	695	657	0.945	92	1741
		13	E"	1049	830	0.791	92	1742
		14	E"	351	340	0.969	92	1743
N2H4	Hydrazine	1	A	3597	3398	0.945	93	1744
		2	A	3484	3329	0.956	93	1745
		3	A	1743	1642	0.942	93	1746
		4	A	1373	1275	0.929	93	1747
		5	A	1171	1076	0.919	93	1748
		6	A	856	780	0.911	93	1749
		7	A	458	377	0.823	93	1750
		8	B	3603	3350	0.930	93	1751
		9	B	3473	3314	0.954	93	1752
		10	B	1728	1628	0.942	93	1753
		11	B	1337	1275	0.954	93	1754
		12	B	1034	966	0.934	93	1755
CF2O	Carbonic difluoride	1	A1	2033	1928	0.948	94	1756
		2	A1	1003	965	0.962	94	1757
		3	A1	581	584	1.005	94	1758
		4	B1	780	774	0.992	94	1759
		5	B2	1322	1249	0.944	94	1760
		6	B2	622	626	1.006	94	1761
CF3CN	Acetonitrile, trifluoro-	1	A1	2431	2275	0.936	95	1762
		2	A1	1267	1227	0.968	95	1763
		3	A1	827	802	0.969	95	1764
		4	A1	524	522	0.995	95	1765
		5	E	1278	1214	0.950	95	1766
		6	E	634	618	0.975	95	1767
		7	E	467	463	0.992	95	1768
		8	E	191	196	1.025	95	1769
CH3CF3	Ethane, 1,1,1-trifluoro-	1	A1	3117	2974	0.954	96	1770
		2	A1	1467	1412	0.962	96	1771
		3	A1	1320	1278	0.968	96	1772
		4	A1	853	828	0.970	96	1773
		5	A1	603	606	1.005	96	1774
		6	A2	247	225	0.911	96	1775
		7	E	3211	3042	0.947	96	1776
		8	E	1518	1450	0.955	96	1777
		9	E	1297	1230	0.948	96	1778
		10	E	1003	964	0.961	96	1779
		11	E	540	540	1.001	96	1780
		12	E	362	365	1.009	96	1781
C2N2	Cyanogen	1	Σg	2481	2330	0.939	97	1782
		2	Σg	901	846	0.939	97	1783
		3	Σu	2307	2158	0.935	97	1784
		4	Πg	570	503	0.882	97	1785
		5	Πu	256	234	0.913	97	1786
CH2CCH2	allene	1	A1	3183	3015	0.947	98	1787
		2	A1	1512	1443	0.954	98	1788
		3	A1	1133	1073	0.947	98	1789
		4	B1	893	865	0.969	98	1790
		5	B2	3180	3007	0.946	98	1791
		6	B2	2100	1957	0.932	98	1792
		7	B2	1452	1398	0.963	98	1793
		8	E	3258	3086	0.947	98	1794
		9	E	1034	999	0.966	98	1795
		10	E	871	841	0.966	98	1796
		11	E	385	355	0.923	98	1797
CH2CO	Ketene	1	A1	3241	3070	0.947	99	1798
		2	A1	2276	2152	0.946	99	1799
		3	A1	1439	1388	0.965	99	1800
		4	A1	1193	1118	0.937	99	1801
		5	B1	598	588	0.983	99	1802
		6	B1	554	528	0.952	99	1803
		7	B2	3336	3166	0.949	99	1804
		8	B2	1006	977	0.971	99	1805
		9	B2	443	433	0.977	99	1806
OCS	Carbonyl sulfide	1	Σ	2170	2062	0.950	100	1807
		2	Σ	892	859	0.963	100	1808
		3	Π	517	520	1.006	100	1809
C5H12	Propane, 2,2-dimethyl-	1	A1	3069	2909	0.948	101	1810
		2	A1	1467	1381	0.941	101	1811
		3	A1	749	733	0.979	101	1812
		4	A2	248	198	0.799	101	1813
		5	E	3141	2955	0.941	101	1814
		6	E	1526	1451	0.951	101	1815
		7	E	1109	999	0.901	101	1816
		8	E	336	335	0.997	101	1817
		9	T1	3140	2975	0.948	101	1818
		10	T1	1518	1461	0.963	101	1819
		11	T1	977	932	0.954	101	1820
		12	T1	317	203	0.639	101	1821
		13	T2	3144	2959	0.941	101	1822
		14	T2	3062	2876	0.939	101	1823
		15	T2	1556	1475	0.948	101	1824
		16	T2	1429	1372	0.960	101	1825
		17	T2	1307	1256	0.961	101	1826
		18	T2	959	925	0.965	101	1827
		19	T2	421	418	0.992	101	1828
CH3CCCH3	2-Butyne	1	A1'	3066	2916	0.951	102	1829
		2	A1'	2404	2240	0.932	102	1830
		3	A1'	1448	1380	0.953	102	1831
		4	A1'	744	725	0.974	102	1832
		6	A2"	3066	2938	0.958	102	1833
		7	A2"	1445	1382	0.957	102	1834
		8	A2"	1202	1152	0.958	102	1835
		9	E'	3138	2973	0.948	102	1836
		10	E'	1513	1456	0.963	102	1837
		11	E'	1082	1054	0.974	102	1838
		12	E'	209	213	1.020	102	1839
		13	E"	3138	2966	0.945	102	1840
		14	E"	1513	1448	0.957	102	1841
		15	E"	1057	1029	0.974	102	1842
		16	E"	377	371	0.983	102	1843
C3H6O	Oxetane	1	A1	3127	2959	0.946	103	1844
		2	A1	3068	2930	0.955	103	1845
		3	A1	1583	1473	0.930	103	1846
		4	A1	1523	1461	0.959	103	1847
		5	A1	1411	1342	0.951	103	1848
		6	A1	1085	1134	1.045	103	1849
		7	A1	968	1018	1.051	103	1850
		8	A1	820	908	1.107	103	1851
		9	A2	3105	3000	0.966	103	1852
		10	A2	1254	1283	1.023	103	1853
		11	A2	1185	1185	1.000	103	1854
		12	A2	852	986	1.157	103	1855
		13	B1	3184	3007	0.944	103	1856
		14	B1	3105	2940	0.947	103	1857
		15	B1	1215	1225	1.008	103	1858
		16	B1	1167	1142	0.978	103	1859
		17	B1	778	836	1.074	103	1860
		18	B1	54	90	1.677	103	1861
		19	B2	3057	2966	0.970	103	1862
		20	B2	1551	1508	0.972	103	1863
		21	B2	1333	1458	1.094	103	1864
		22	B2	1283	1363	1.062	103	1865
		23	B2	1092	1228	1.124	103	1866
		24	B2	975	936	0.960	103	1867
C3O2	Carbon suboxide	1	Σg	2316	2196	0.948	104	1868
		2	Σg	797	786	0.986	104	1869
		3	Σu	2453	2258	0.921	104	1870
		4	Σu	1677	1573	0.938	104	1871
		5	Πg	589	573	0.972	104	1872
		6	Πu	597	550	0.921	104	1873
		7	Πu	120	61	0.509	104	1874
ClCN	chlorocyanogen	1	Σ	2361	2216	0.939	105	1875
		2	Σ	766	744	0.971	105	1876
		3	Π	402	378	0.941	105	1877
C5H6	1,3-Cyclopentadiene	1	A1	3278	3091	0.943	106	1878
		2	A1	3253	3075	0.945	106	1879
		3	A1	3061	2886	0.943	106	1880
		4	A1	1599	1500	0.938	106	1881
		5	A1	1446	1378	0.953	106	1882
		6	A1	1428	1365	0.956	106	1883
		7	A1	1147	1106	0.965	106	1884
		8	A1	1040	994	0.955	106	1885
		9	A1	951	915	0.963	106	1886
		10	A1	816	802	0.983	106	1887
		11	A2	1139	1100	0.966	106	1888
		12	A2	964	941	0.976	106	1889
		13	A2	717	700	0.976	106	1890
		14	A2	524	516	0.985	106	1891
		15	B1	3093	2900	0.937	106	1892
		16	B1	958	925	0.965	106	1893
		17	B1	929	891	0.959	106	1894
		18	B1	690	664	0.962	106	1895
		19	B1	344	350	1.017	106	1896
		20	B2	3272	3105	0.949	106	1897
		21	B2	3242	3043	0.939	106	1898
		22	B2	1683	1580	0.939	106	1899
		23	B2	1343	1292	0.962	106	1900
		24	B2	1291	1239	0.960	106	1901
		25	B2	1129	1090	0.966	106	1902
		26	B2	994	959	0.965	106	1903
		27	B2	816	805	0.987	106	1904
CH3COF	Acetyl fluoride	1	A'	3227	3043	0.943	107	1905
		2	A'	3102	2955	0.953	107	1906
		3	A'	1968	1870	0.950	107	1907
		4	A'	1500	1440	0.960	107	1908
		5	A'	1432	1378	0.962	107	1909
		6	A'	1259	1188	0.944	107	1910
		7	A'	1029	1000	0.972	107	1911
		8	A'	876	826	0.943	107	1912
		9	A'	607	598	0.986	107	1913
		10	A'	412	420	1.018	107	1914
		11	A"	3175	3004	0.946	107	1915
		12	A"	1505	1437	0.955	107	1916
		13	A"	1085	1054	0.971	107	1917
		14	A"	573	567	0.989	107	1918
		15	A"	136	123	0.906	107	1919
CH2CHCHClCH3	1-Butene, 3-chloro-	1	?a	3279	3088	0.942	108	1920
		2	?a	3203	3017	0.942	108	1921
		3	?a	3189	3011	0.944	108	1922
		4	?a	3182	2990	0.940	108	1923
		5	?a	3167	2974	0.939	108	1924
		6	?a	3141	2967	0.945	108	1925
		7	?a	3085	2927	0.949	108	1926
		8	?a	1749	1645	0.940	108	1927
		9	?a	1525	1452	0.952	108	1928
		10	?a	1519	1447	0.953	108	1929
		11	?a	1482	1424	0.961	108	1930
		12	?a	1439	1375	0.955	108	1931
		13	?a	1355	1297	0.957	108	1932
		14	?a	1332	1283	0.963	108	1933
		15	?a	1286	1233	0.959	108	1934
		16	?a	1217	1174	0.965	108	1935
		17	?a	1130	1090	0.964	108	1936
		18	?a	1059	1025	0.968	108	1937
		19	?a	1037	988	0.952	108	1938
		20	?a	993	966	0.973	108	1939
		21	?a	963	931	0.967	108	1940
		22	?a	890	864	0.971	108	1941
		23	?a	730	708	0.970	108	1942
		24	?a	645	625	0.969	108	1943
		25	?a	463	456	0.986	108	1944
		26	?a	323	319	0.987	108	1945
		27	?a	306	305	0.998	108	1946
		28	?a	283	283	0.999	108	1947
		29	?a	259	245	0.947	108	1948
		30	?a	103	92	0.890	108	1949
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3194	3033	0.950	109	1950
		2	A1	3171	2965	0.935	109	1951
		3	A1	3065	2878	0.939	109	1952
		4	A1	1780	1669	0.938	109	1953
		5	A1	1529	1448	0.947	109	1954
		6	A1	1449	1397	0.964	109	1955
		7	A1	1311	1261	0.962	109	1956
		8	A1	1041	986	0.947	109	1957
		9	A1	891	880	0.988	109	1958
		10	A1	292	290	0.994	109	1959
		11	A2	3117	2988	0.959	109	1960
		12	A2	1513	1464	0.968	109	1961
		13	A2	1073	1037	0.967	109	1962
		14	A2	1018	880	0.864	109	1963
		15	A2	398	396	0.996	109	1964
		17	B1	3118	2965	0.951	109	1965
		18	B1	1518	1448	0.954	109	1966
		19	B1	1081	986	0.912	109	1967
		20	B1	704	673	0.956	109	1968
		22	B2	3174	3033	0.956	109	1969
		23	B2	3157	2965	0.939	109	1970
		24	B2	3062	2900	0.947	109	1971
		25	B2	1521	1448	0.952	109	1972
		26	B2	1467	1420	0.968	109	1973
		27	B2	1412	1397	0.989	109	1974
		28	B2	1175	1135	0.966	109	1975
		29	B2	1004	986	0.982	109	1976
		30	B2	571	583	1.021	109	1977
CH2CCHCH3	1,2-Butadiene	1	A'	3182	3061	0.962	110	1978
		2	A'	3172	3010	0.949	110	1979
		3	A'	3166	2965	0.936	110	1980
		4	A'	3069	2905	0.947	110	1981
		5	A'	2104	1970	0.936	110	1982
		6	A'	1537	1453	0.946	110	1983
		7	A'	1503	1437	0.956	110	1984
		8	A'	1436	1389	0.967	110	1985
		9	A'	1387	1330	0.959	110	1986
		10	A'	1174	1132	0.964	110	1987
		11	A'	1111	1074	0.967	110	1988
		12	A'	899	876	0.975	110	1989
		13	A'	877	859	0.980	110	1990
		14	A'	583	555	0.952	110	1991
		15	A'	214	210	0.982	110	1992
		16	A"	3247	3061	0.943	110	1993
		17	A"	3130	2965	0.947	110	1994
		18	A"	1516	1453	0.959	110	1995
		19	A"	1073	1110	1.035	110	1996
		20	A"	1037	1011	0.975	110	1997
		21	A"	907	842	0.929	110	1998
		22	A"	545	523	0.960	110	1999
		23	A"	355	322	0.908	110	2000
C5H8	1,4-Pentadiene	1	A	3270	3080	0.942	111	2001
		2	A	3191	3012	0.944	111	2002
		3	A	3180	3012	0.947	111	2003
		4	A	3055	2900	0.949	111	2004
		5	A	1756	1644	0.936	111	2005
		6	A	1504	1433	0.953	111	2006
		7	A	1471	1413	0.961	111	2007
		8	A	1336	1295	0.969	111	2008
		9	A	1281	1263	0.986	111	2009
		10	A	1101	1120	1.017	111	2010
		11	A	1043	995	0.954	111	2011
		12	A	951	918	0.966	111	2012
		13	A	926	876	0.946	111	2013
		14	A	687	562	0.818	111	2014
		15	A	373	421	1.127	111	2015
		16	A	298	137	0.459	111	2016
		17	A	88	102	1.159	111	2017
		18	B	3270	3080	0.942	111	2018
		19	B	3190	3012	0.944	111	2019
		20	B	3180	3012	0.947	111	2020
		21	B	3101	2982	0.962	111	2021
		22	B	1743	1640	0.941	111	2022
		23	B	1476	1413	0.957	111	2023
		24	B	1349	1314	0.974	111	2024
		25	B	1319	1280	0.971	111	2025
		26	B	1188	1060	0.892	111	2026
		27	B	1045	995	0.952	111	2027
		28	B	987	995	1.008	111	2028
		29	B	949	920	0.969	111	2029
		30	B	905	760	0.839	111	2030
		31	B	617	721	1.168	111	2031
		32	B	455	421	0.926	111	2032
		33	B	103	331	3.211	111	2033
C6H10	1,5-Hexadiene	1	Ag	3276	3082	0.941	112	2034
		2	Ag	3197	3005	0.940	112	2035
		3	Ag	3174	2984	0.940	112	2036
		4	Ag	3044	2846	0.935	112	2037
		5	Ag	1757	1642	0.934	112	2038
		6	Ag	1513	1442	0.953	112	2039
		7	Ag	1477	1416	0.959	112	2040
		8	Ag	1446	1334	0.923	112	2041
		9	Ag	1352	1280	0.947	112	2042
		10	Ag	1163	1187	1.021	112	2043
		11	Ag	1018	1025	1.006	112	2044
		12	Ag	931	924	0.993	112	2045
		13	Ag	581	402	0.692	112	2046
		14	Ag	268	351	1.310	112	2047
		15	Au	3089	2905	0.940	112	2048
		16	Au	1218	1212	0.995	112	2049
		17	Au	1049	995	0.949	112	2050
		18	Au	942	912	0.968	112	2051
		19	Au	802	774	0.965	112	2052
		20	Au	575	649	1.128	112	2053
		23	Bg	3069	2911	0.948	112	2054
		24	Bg	1331	1280	0.962	112	2055
		26	Bg	1050	996	0.948	112	2056
		27	Bg	940	913	0.972	112	2057
		28	Bg	568	614	1.080	112	2058
		29	Bg	194	264	1.361	112	2059
		30	Bu	3275	3080	0.940	112	2060
		31	Bu	3197	2995	0.937	112	2061
		32	Bu	3174	2975	0.937	112	2062
		33	Bu	3051	2835	0.929	112	2063
		34	Bu	1750	1642	0.938	112	2064
		35	Bu	1513	1445	0.955	112	2065
		36	Bu	1475	1419	0.962	112	2066
		38	Bu	1327	1246	0.939	112	2067
		41	Bu	519	552	1.064	112	2068
CH3F	Methyl fluoride	1	A1	3066	2930	0.956	113	2069
		2	A1	1537	1464	0.953	113	2070
		3	A1	1125	1049	0.933	113	2071
		4	E	3150	3006	0.954	113	2072
		5	E	1532	1467	0.958	113	2073
		6	E	1214	1182	0.974	113	2074
CH3PH2	Methyl phosphine	1	A'	3189	3000	0.941	114	2075
		2	A'	3092	2938	0.950	114	2076
		3	A'	2434	2297	0.944	114	2077
		4	A'	1511	1450	0.960	114	2078
		5	A'	1368	1238	0.905	114	2079
		6	A'	1149	1086	0.945	114	2080
		7	A'	1017	977	0.961	114	2081
		8	A'	756	740	0.979	114	2082
		9	A'	693	677	0.977	114	2083
		10	A"	3179	2992	0.941	114	2084
		11	A"	2444	2312	0.946	114	2085
		12	A"	1512	1450	0.959	114	2086
		13	A"	1058	1017	0.961	114	2087
		15	A"	238	207	0.869	114	2088
C5H8	1,2-Butadiene, 3-methyl-	1	A1	3179	2987	0.940	115	2089
		2	A1	3165	2941	0.929	115	2090
		3	A1	3062	2916	0.952	115	2091
		4	A1	2105	1996	0.948	115	2092
		5	A1	1548	1470	0.950	115	2093
		6	A1	1502	1438	0.958	115	2094
		7	A1	1443	1369	0.949	115	2095
		8	A1	1343	1286	0.958	115	2096
		9	A1	1044	973	0.932	115	2097
		10	A1	754	726	0.962	115	2098
		11	A1	340	349	1.028	115	2099
		12	A2	3118	2941	0.943	115	2100
		13	A2	1506	1470	0.976	115	2101
		14	A2	1016	985	0.970	115	2102
		15	A2	620	617	0.995	115	2103
		17	B1	3237	3051	0.943	115	2104
		18	B1	3119	2941	0.943	115	2105
		19	B1	1523	1470	0.965	115	2106
		20	B1	1113	1068	0.959	115	2107
		21	B1	1039	1004	0.966	115	2108
		22	B1	469	443	0.945	115	2109
		23	B1	271	187	0.691	115	2110
		25	B2	3178	2941	0.925	115	2111
		26	B2	3058	2916	0.953	115	2112
		27	B2	1515	1470	0.970	115	2113
		28	B2	1427	1369	0.959	115	2114
		29	B2	1245	1191	0.957	115	2115
		30	B2	983	968	0.985	115	2116
		31	B2	879	848	0.965	115	2117
		32	B2	614	554	0.902	115	2118
		33	B2	186	187	1.007	115	2119
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3167	3011	0.951	116	2120
		2	Ag	3150	2954	0.938	116	2121
		3	Ag	3059	2874	0.940	116	2122
		4	Ag	1788	1680	0.939	116	2123
		5	Ag	1522	1457	0.957	116	2124
		6	Ag	1445	1385	0.958	116	2125
		7	Ag	1349	1309	0.970	116	2126
		8	Ag	1188	1146	0.965	116	2127
		9	Ag	893	866	0.970	116	2128
		10	Ag	504	501	0.994	116	2129
		11	Au	3116	2960	0.950	116	2130
		12	Au	1512	1449	0.958	116	2131
		13	Au	1083	1057	0.976	116	2132
		14	Au	1016	964	0.949	116	2133
		15	Au	248	224	0.903	116	2134
		17	Bg	3116	2954	0.948	116	2135
		18	Bg	1513	1457	0.963	116	2136
		19	Bg	1079	1039	0.963	116	2137
		20	Bg	759	750	0.989	116	2138
		22	Bu	3173	3021	0.952	116	2139
		23	Bu	3149	2960	0.940	116	2140
		24	Bu	3058	2899	0.948	116	2141
		25	Bu	1530	1449	0.947	116	2142
		26	Bu	1444	1393	0.964	116	2143
		27	Bu	1346	1311	0.974	116	2144
		28	Bu	1107	1072	0.968	116	2145
		29	Bu	1000	987	0.987	116	2146
		30	Bu	279	261	0.935	116	2147
CH3SSCH3	Disulfide, dimethyl	1	A	3199	2990	0.935	117	2148
		2	A	3184	2983	0.937	117	2149
		3	A	3091	2913	0.942	117	2150
		4	A	1508	1426	0.946	117	2151
		5	A	1497	1419	0.948	117	2152
		6	A	1392	1311	0.942	117	2153
		7	A	1001	955	0.954	117	2154
		8	A	996	949	0.953	117	2155
		9	A	719	694	0.965	117	2156
		10	A	517	509	0.985	117	2157
		11	A	232	240	1.032	117	2158
		12	A	145	134	0.924	117	2159
		13	A	101	117	1.158	117	2160
		14	B	3199	2990	0.935	117	2161
		15	B	3184	2983	0.937	117	2162
		16	B	3089	2915	0.944	117	2163
		17	B	1512	1430	0.946	117	2164
		18	B	1490	1415	0.949	117	2165
		19	B	1385	1303	0.941	117	2166
		20	B	1002	955	0.953	117	2167
		21	B	991	949	0.957	117	2168
		22	B	717	691	0.964	117	2169
		23	B	262	274	1.045	117	2170
		24	B	158	134	0.848	117	2171
CO	Carbon monoxide	1	Σ	2241	2170	0.968	118	2172
		1	Σ	2241	1743	0.778	118	2173
C3H7N	Cyclopropylamine	1	A'	3518	3348	0.952	119	2174
		2	A'	3279	3100	0.945	119	2175
		3	A'	3186	3032	0.952	119	2176
		4	A'	3101	2975	0.959	119	2177
		5	A'	1706	1617	0.948	119	2178
		6	A'	1542	1456	0.944	119	2179
		7	A'	1442	1374	0.953	119	2180
		8	A'	1270	1214	0.956	119	2181
		9	A'	1204	1168	0.970	119	2182
		10	A'	1079	1150	1.066	119	2183
		11	A'	1038	1020	0.982	119	2184
		12	A'	875	989	1.131	119	2185
		13	A'	839	805	0.960	119	2186
		14	A'	786	762	0.969	119	2187
		15	A'	414	408	0.986	119	2188
		16	A"	3606	3412	0.946	119	2189
		17	A"	3266	3100	0.949	119	2190
		18	A"	3181	3023	0.950	119	2191
		19	A"	1481	1424	0.961	119	2192
		20	A"	1297	1104	0.851	119	2193
		21	A"	1216	1045	0.860	119	2194
		22	A"	1147	1026	0.895	119	2195
		23	A"	1086	940	0.866	119	2196
		24	A"	929	884	0.951	119	2197
		25	A"	857	830	0.969	119	2198
		26	A"	404	396	0.981	119	2199
		27	A"	289	254	0.880	119	2200
C4H6	Cyclobutene	1	A1	3253	3060	0.941	120	2201
		2	A1	3086	2935	0.951	120	2202
		3	A1	1679	1570	0.935	120	2203
		4	A1	1523	1450	0.952	120	2204
		5	A1	1246	1276	1.024	120	2205
		6	A1	1160	1186	1.022	120	2206
		7	A1	1026	1113	1.085	120	2207
		8	A1	927	886	0.956	120	2208
		9	A2	3124	2955	0.946	120	2209
		10	A2	1191	1276	1.072	120	2210
		11	A2	1056	1081	1.024	120	2211
		12	A2	949	850	0.896	120	2212
		13	A2	320	325	1.014	120	2213
		14	B1	3138	2955	0.942	120	2214
		15	B1	1120	1074	0.959	120	2215
		16	B1	887	846	0.954	120	2216
		17	B1	658	635	0.965	120	2217
		18	B2	3220	3047	0.946	120	2218
		19	B2	3079	2916	0.947	120	2219
		20	B2	1499	1427	0.952	120	2220
		21	B2	1352	1294	0.957	120	2221
		22	B2	1254	1214	0.968	120	2222
		23	B2	928	888	0.956	120	2223
		24	B2	864	740	0.856	120	2224
H2CS	Thioformaldehyde	1	A1	3120	2971	0.952	121	2225
		2	A1	1534	1456	0.949	121	2226
		3	A1	1116	1059	0.949	121	2227
		4	B1	1043	990	0.949	121	2228
		5	B2	3208	3025	0.943	121	2229
		6	B2	1029	991	0.963	121	2230
CH3SiH3	methyl silane	1	A1	3082	2898	0.940	122	2231
		2	A1	2254	2166	0.961	122	2232
		3	A1	1334	1260	0.945	122	2233
		4	A1	945	940	0.995	122	2234
		5	A1	703	700	0.996	122	2235
		6	A2	195	187	0.958	122	2236
		7	E	3170	2982	0.941	122	2237
		8	E	2258	2169	0.961	122	2238
		9	E	1498	1403	0.936	122	2239
		10	E	959	980	1.022	122	2240
		11	E	905	868	0.959	122	2241
		12	E	520	540	1.038	122	2242
C4N2	2-Butynedinitrile	1	Σg	2431	2290	0.942	123	2243
		2	Σg	2256	2119	0.939	123	2244
		3	Σg	628	692	1.102	123	2245
		4	Σu	2392	2241	0.937	123	2246
		5	Σu	1211	1154	0.953	123	2247
		6	Πg	564	504	0.893	123	2248
		7	Πg	294	263	0.896	123	2249
		8	Πu	528	472	0.894	123	2250
		9	Πu	120	107	0.892	123	2251
BeO	beryllium oxide	1	Σ	1570	1457	0.928	124	2252
MgO	magnesium oxide	1	Σ	837	785	0.938	125	2253
H2	Hydrogen diatomic	1	Σg	4471	4401	0.984	126	2254
Si2H6	disilane	1	A1g	2256	2152	0.954	127	2255
		2	A1g	924	909	0.984	127	2256
		3	A1g	444	434	0.979	127	2257
		4	A1u	138	131	0.950	127	2258
		5	A2u	2246	2154	0.959	127	2259
		6	A2u	849	844	0.993	127	2260
		7	Eg	2259	2155	0.954	127	2261
		8	Eg	941	929	0.988	127	2262
		9	Eg	639	625	0.978	127	2263
		10	Eu	2269	2179	0.960	127	2264
		11	Eu	955	940	0.984	127	2265
		12	Eu	381	379	0.995	127	2266
CH3OCH2CN	Methoxyacetonitrile	1	A	3194	3018	0.945	128	2267
		2	A	3147	2945	0.936	128	2268
		3	A	3107	2922	0.940	128	2269
		4	A	3040	2245	0.738	128	2270
		5	A	3034	1472	0.485	128	2271
		6	A	2396	1439	0.601	128	2272
		7	A	1541	1431	0.929	128	2273
		8	A	1523	1368	0.898	128	2274
		9	A	1513	1199	0.792	128	2275
		10	A	1499	1127	0.752	128	2276
		11	A	1412	925	0.655	128	2277
		12	A	1332	890	0.668	128	2278
		13	A	1243	586	0.472	128	2279
		14	A	1201	404	0.336	128	2280
		15	A	1191	243	0.204	128	2281
		16	A	1047	2985	2.852	128	2282
		17	A	978	2958	3.025	128	2283
		18	A	917	1452	1.583	128	2284
		19	A	608	1287	2.117	128	2285
		20	A	395	1161	2.940	128	2286
		21	A	370	1016	2.748	128	2287
		22	A	258	347	1.345	128	2288
		23	A	178	170	0.956	128	2289
		24	A	119	113	0.950	128	2290
C5H8	1,3-Pentadiene, (E)-	1	A'	3280	3090	0.942	129	2291
		2	A'	3194	3015	0.944	129	2292
		3	A'	3184	3015	0.947	129	2293
		4	A'	3177	3015	0.949	129	2294
		5	A'	3173	3015	0.950	129	2295
		6	A'	3154	2940	0.932	129	2296
		7	A'	3058	2919	0.955	129	2297
		8	A'	1766	1661	0.941	129	2298
		9	A'	1710	1610	0.941	129	2299
		10	A'	1523	1433	0.941	129	2300
		11	A'	1477	1422	0.963	129	2301
		12	A'	1442	1385	0.960	129	2302
		13	A'	1354	1316	0.972	129	2303
		14	A'	1339	1299	0.970	129	2304
		15	A'	1311	1280	0.976	129	2305
		16	A'	1231	1166	0.947	129	2306
		17	A'	1125	1037	0.922	129	2307
		18	A'	1003	985	0.982	129	2308
		19	A'	923	862	0.934	129	2309
		20	A'	486	483	0.993	129	2310
		21	A'	453	418	0.923	129	2311
		22	A'	196	212	1.080	129	2312
		23	A"	3114	2971	0.954	129	2313
		24	A"	1509	1453	0.963	129	2314
		25	A"	1076	1017	0.945	129	2315
		26	A"	1059	1002	0.946	129	2316
		27	A"	994	912	0.917	129	2317
		28	A"	929	899	0.968	129	2318
		29	A"	852	820	0.963	129	2319
		30	A"	651	615	0.945	129	2320
		31	A"	261	361	1.384	129	2321
		32	A"	212	129	0.608	129	2322
CH2NH	Methanimine	1	A'	3467	3263	0.941	130	2323
		2	A'	3179	3024	0.951	130	2324
		3	A'	3074	2914	0.948	130	2325
		4	A'	1762	1638	0.930	130	2326
		5	A'	1523	1452	0.953	130	2327
		6	A'	1394	1344	0.964	130	2328
		7	A'	1087	1058	0.973	130	2329
		8	A"	1186	1127	0.950	130	2330
		9	A"	1102	1061	0.962	130	2331
CN	Cyano radical	1	Σ	2195	2069	0.942	131	2332
CF2	Difluoromethylene	1	A1	1281	1225	0.956	132	2333
		2	A1	671	667	0.995	132	2334
		3	B2	1184	1114	0.942	132	2335
		1	A1	1180	1225	1.038	132	2336
		2	A1	515	667	1.296	132	2337
		3	B2	1379	1114	0.808	132	2338
CF3	Trifluoromethyl radical	1	A1	1119	1089	0.973	133	2339
		2	A1	702	701	0.998	133	2340
		3	E	1322	1260	0.953	133	2341
		4	E	505	509	1.008	133	2342
C4H9N	Cyclobutylamine	1	A'	3507	3345	0.954	134	2343
		2	A'	3179	2975	0.936	134	2344
		3	A'	3147	2950	0.937	134	2345
		4	A'	3115	2918	0.937	134	2346
		5	A'	3098	2905	0.938	134	2347
		6	A'	3001	2887	0.962	134	2348
		7	A'	1702	1614	0.948	134	2349
		8	A'	1535	1467	0.956	134	2350
		9	A'	1505	1443	0.959	134	2351
		10	A'	1413	1390	0.983	134	2352
		11	A'	1318	1291	0.980	134	2353
		12	A'	1265	1237	0.978	134	2354
		13	A'	1185	1137	0.960	134	2355
		14	A'	1109	1120	1.010	134	2356
		15	A'	992	1050	1.058	134	2357
		16	A'	909	965	1.062	134	2358
		17	A'	894	788	0.882	134	2359
		18	A'	837	752	0.899	134	2360
		19	A'	674	606	0.899	134	2361
		20	A'	406	448	1.102	134	2362
		21	A'	167	174	1.043	134	2363
		22	A"	3598	3411	0.948	134	2364
		23	A"	3152	2970	0.942	134	2365
		24	A"	3093	2957	0.956	134	2366
		25	A"	1498	1452	0.969	134	2367
		26	A"	1374	1213	0.883	134	2368
		27	A"	1297	1185	0.913	134	2369
		28	A"	1281	1168	0.912	134	2370
		29	A"	1247	1036	0.831	134	2371
		30	A"	1187			134	2372
		31	A"	1051	925	0.880	134	2373
		32	A"	972	912	0.938	134	2374
		33	A"	944	883	0.935	134	2375
		34	A"	782	788	1.008	134	2376
		35	A"	395	354	0.897	134	2377
		36	A"	290	240	0.826	134	2378
SF6	Sulfur Hexafluoride	1	A1g	759	774	1.019	135	2379
		2	Eg	670	642	0.957	135	2380
		3	T1u	999	948	0.949	135	2381
		4	T1u	574	616	1.072	135	2382
		5	T2g	487	525	1.079	135	2383
		6	T2u	325	347	1.067	135	2384
HCO	Formyl radical	1	A'	2718	2434	0.896	136	2385
		2	A'	1986	1868	0.941	136	2386
		3	A'	1141	1081	0.948	136	2387
ClNO	Nitrosyl chloride	1	A'	1973	1800	0.912	137	2388
		2	A'	635	596	0.938	137	2389
		3	A'	346	332	0.959	137	2390
C3H4	cyclopropene	1	A1	3353	3158	0.942	138	2391
		2	A1	3083	2909	0.944	138	2392
		3	A1	1773	1653	0.932	138	2393
		4	A1	1559	1483	0.951	138	2394
		5	A1	1203	1110	0.922	138	2395
		6	A1	942	905	0.961	138	2396
		7	A2	1034	996	0.964	138	2397
		8	A2	867	820	0.946	138	2398
		9	B1	3145	2995	0.952	138	2399
		10	B1	1135	1088	0.959	138	2400
		11	B1	610	569	0.933	138	2401
		12	B2	3306	3124	0.945	138	2402
		13	B2	1096	1043	0.952	138	2403
		14	B2	1051	1011	0.962	138	2404
		15	B2	826	769	0.931	138	2405
C3H3	Propargyl radical	1	A1	3511	3322	0.946	139	2406
		6	B1	678	687	1.014	139	2407
		7	B1	433	490	1.132	139	2408
CS	carbon monosulfide	1	Σ	1320	1285	0.974	140	2409
HO2	Hydroperoxy radical	1	A'	3600	3436	0.954	141	2410
		2	A'	1487	1392	0.936	141	2411
		3	A'	1234	1098	0.890	141	2412
CH	Methylidyne	1	Σ	2844	2861	1.006	142	2413
		1	Σ	2844	3145	1.106	142	2414
		1	Σ	2844	2931	1.030	142	2415
		1	Σ	3199	2861	0.894	142	2416
		1	Σ	3199	3145	0.983	142	2417
		1	Σ	3199	2931	0.916	142	2418
OH	Hydroxyl radical	1	Σ	3723	3738	1.004	143	2419
NF2	Difluoroamino radical	1	A1	1161	1075	0.926	144	2420
		2	A1	587	573	0.977	144	2421
		3	B2	1032	942	0.913	144	2422
CF	Fluoromethylidyne	1	Σ	1349	1308	0.969	145	2423
CCl	carbon monochloride	1	Σ	873	877	1.005	146	2424
SiH2Cl2	dichlorosilane	1	A1	2318	2224	0.960	147	2425
		2	A1	957	954	0.996	147	2426
		3	A1	529	527	0.996	147	2427
		4	A1	187	188	1.005	147	2428
		5	A2	716	710	0.992	147	2429
		6	B1	2335	2237	0.958	147	2430
		7	B1	596	602	1.009	147	2431
		8	B2	889	876	0.985	147	2432
		9	B2	595	590	0.992	147	2433
CHOCHCHCH3	2-Butenal	1	A'	3220	3058	0.950	148	2434
		2	A'	3178	2995	0.942	148	2435
		3	A'	3161	2963	0.937	148	2436
		4	A'	3067	2938	0.958	148	2437
		5	A'	2925	2805	0.959	148	2438
		6	A'	1835	1720	0.937	148	2439
		7	A'	1747	1649	0.944	148	2440
		8	A'	1515	1455	0.961	148	2441
		9	A'	1447	1391	0.962	148	2442
		10	A'	1439	1375	0.956	148	2443
		11	A'	1346	1304	0.969	148	2444
		12	A'	1293	1253	0.969	148	2445
		13	A'	1187	1147	0.966	148	2446
		14	A'	1121	1074	0.958	148	2447
		15	A'	958	973	1.016	148	2448
		16	A'	547	539	0.985	148	2449
		17	A'	462	464	1.004	148	2450
		18	A'	208	230	1.106	148	2451
		19	A"	3126	2980	0.953	148	2452
		20	A"	1508	1455	0.965	148	2453
		21	A"	1084	1042	0.961	148	2454
		22	A"	1043	973	0.933	148	2455
		23	A"	1016	928	0.914	148	2456
		24	A"	798	780	0.977	148	2457
		25	A"	299	295	0.985	148	2458
		26	A"	202	173	0.857	148	2459
		27	A"	130	122	0.938	148	2460
C4H5N	Cyclopropanecarbonitrile	1	A'	3293	3120	0.948	149	2461
		2	A'	3217	3052	0.949	149	2462
		3	A'	3198	3044	0.952	149	2463
		4	A'	2392	2264	0.946	149	2464
		5	A'	1539	1468	0.954	149	2465
		6	A'	1412	1344	0.952	149	2466
		7	A'	1247	1195	0.958	149	2467
		8	A'	1157	1125	0.972	149	2468
		9	A'	1088	1049	0.964	149	2469
		10	A'	995	941	0.946	149	2470
		11	A'	828	808	0.976	149	2471
		12	A'	774	736	0.951	149	2472
		13	A'	539	527	0.977	149	2473
		14	A'	215	222	1.032	149	2474
		15	A"	3280	3094	0.943	149	2475
		16	A"	3194	3040	0.952	149	2476
		17	A"	1497	1442	0.964	149	2477
		18	A"	1220	1180	0.967	149	2478
		19	A"	1127	1070	0.949	149	2479
		20	A"	1102	1088	0.987	149	2480
		21	A"	935	880	0.941	149	2481
		22	A"	845	821	0.972	149	2482
		23	A"	561	543	0.967	149	2483
		24	A"	218	222	1.017	149	2484
C4H6	Methylenecyclopropane	1	A1	3181	3010	0.946	150	2485
		2	A1	3155	3002	0.952	150	2486
		3	A1	1883	1743	0.926	150	2487
		4	A1	1516	1437	0.948	150	2488
		5	A1	1472	1410	0.958	150	2489
		6	A1	1103	1036	0.939	150	2490
		7	A1	1058	1002	0.947	150	2491
		8	A1	773	723	0.935	150	2492
		9	A2	3227	3051	0.945	150	2493
		10	A2	1188	1144	0.963	150	2494
		11	A2	972	937	0.964	150	2495
		12	A2	623	616	0.989	150	2496
		13	B1	3239	3071	0.948	150	2497
		14	B1	1114	1072	0.963	150	2498
		15	B1	922	889	0.964	150	2499
		16	B1	767	748	0.975	150	2500
		17	B1	297	360	1.213	150	2501
		18	B2	3263	3086	0.946	150	2502
		19	B2	3154	2999	0.951	150	2503
		20	B2	1478	1353	0.915	150	2504
		21	B2	1165	1174	1.008	150	2505
		22	B2	1089	1125	1.033	150	2506
		23	B2	925	792	0.856	150	2507
		24	B2	355	290	0.816	150	2508
HCP	HCP	1	Σ	3411	3217	0.943	151	2509
		2	Σ	1363	1278	0.938	151	2510
		3	Π	742	674	0.909	151	2511
SO2	Sulfur dioxide	1	A1	1181	1151	0.975	152	2512
		2	A1	513	518	1.008	152	2513
		3	B2	1383	1362	0.984	152	2514
SO3	Sulfur trioxide	1	A1'	1064	1065	1.001	153	2515
		2	A2"	473	498	1.052	153	2516
		3	E'	1401	1391	0.993	153	2517
		4	E'	509	530	1.041	153	2518
AlCl3	Aluminum trichloride	1	A1'	385	375	0.973	154	2519
		2	A2"	199	183	0.919	154	2520
		3	E'	628	595	0.947	154	2521
		4	E'	147	150	1.020	154	2522
LiCl	lithium chloride	1	Σ	629	643	1.023	155	2523
LiH	Lithium Hydride	1	Σ	1391	1405	1.011	156	2524
ClFO3	Perchloryl fluoride	1	A1	1040	1061	1.020	157	2525
		2	A1	753	715	0.950	157	2526
		3	A1	514	549	1.068	157	2527
		4	E	1286	1315	1.022	157	2528
		5	E	547	589	1.076	157	2529
		6	E	363	405	1.114	157	2530
SiO2	silicon dioxide	2	Σu	1474	1416	0.961	158	2531
		3	Πu	273	273	0.998	158	2532
BF3	Borane, trifluoro-	1	A1'	897	888	0.989	159	2533
		2	A2"	688	691	1.004	159	2534
		3	E'	1506	1449	0.962	159	2535
		4	E'	480	480	0.999	159	2536
NaH	sodium hydride	1	Σ	1181	1172	0.993	160	2537
HCl	Hydrogen chloride	1	Σ	3000	2991	0.997	161	2538
NaCl	Sodium Chloride	1	Σ	359	365	1.017	162	2539
PF5	Phosphorus pentafluoride	1	A1'	800	816	1.020	163	2540
		2	A1'	682	648	0.950	163	2541
		3	A2"	1017	947	0.931	163	2542
		4	A2"	551	575	1.044	163	2543
		5	E'	1041	1024	0.984	163	2544
		6	E'	510	533	1.045	163	2545
		7	E'	174	174	0.997	163	2546
		8	E"	485	520	1.073	163	2547
HF	Hydrogen fluoride	1	Σ	4056	4138	1.020	164	2548
NH3	Ammonia	1	A1	3491	3337	0.956	165	2549
		2	A1	1132	950	0.839	165	2550
		3	E	3632	3444	0.948	165	2551
		4	E	1736	1627	0.937	165	2552
H2SO4	Sulfuric acid	1	A	3764	3563	0.947	166	2553
		2	A	1218	1216	0.998	166	2554
		3	A	1182	1136	0.961	166	2555
		4	A	819	831	1.016	166	2556
		5	A	528	548	1.038	166	2557
		6	A	422	422	1.000	166	2558
		7	A	354	379	1.069	166	2559
		8	A	233	224	0.962	166	2560
		9	B	3760	3567	0.949	166	2561
		10	B	1480	1452	0.982	166	2562
		11	B	1197	1157	0.967	166	2563
		12	B	885	882	0.996	166	2564
		13	B	528	558	1.057	166	2565
		14	B	476	506	1.062	166	2566
		15	B	310	288	0.929	166	2567
NaF	sodium fluoride	1	Σ	566	536	0.946	167	2568
MgH2	magnesium dihydride	2	Σu	1630	1572	0.964	168	2569
		3	Πu	452	440	0.973	168	2570
HNO3	Nitric acid	1	A'	3736	3550	0.950	169	2571
		2	A'	1862	1708	0.917	169	2572
		3	A'	1424	1331	0.935	169	2573
		4	A'	1372	1325	0.966	169	2574
		5	A'	964	879	0.912	169	2575
		6	A'	685	647	0.945	169	2576
		7	A'	602	579	0.962	169	2577
		8	A"	798	762	0.954	169	2578
		9	A"	520	456	0.877	169	2579
PCl3	Phosphorus trichloride	1	A1	514	504	0.980	170	2580
		2	A1	259	252	0.971	170	2581
		3	E	505	482	0.955	170	2582
		4	E	185	198	1.073	170	2583
H2O2	Hydrogen peroxide	1	A	3778	3599	0.953	171	2584
		2	A	1498	1402	0.936	171	2585
		3	A	1007	877	0.871	171	2586
		4	A	376	371	0.987	171	2587
		5	B	3780	3608	0.954	171	2588
		6	B	1366	1266	0.927	171	2589
N2	Nitrogen diatomic	1	Σg	2497	2359	0.944	172	2590
H2O	Water	1	A1	3804	3657	0.961	173	2591
		2	A1	1725	1595	0.925	173	2592
		3	B2	3929	3756	0.956	173	2593
F2	Fluorine diatomic	1	Σg	1100	917	0.833	174	2594
Cl2	Chlorine diatomic	1	Σg	552	560	1.015	175	2595
H2S	Hydrogen sulfide	1	A1	2748	2615	0.951	176	2596
		2	A1	1257	1183	0.941	176	2597
		3	B2	2770	2626	0.948	176	2598
F2O	Difluorine monoxide	1	A1	1064	928	0.872	177	2599
		2	A1	495	461	0.932	177	2600
		3	B2	959	831	0.867	177	2601
NF3	Nitrogen trifluoride	1	A1	1101	1032	0.938	178	2602
		2	A1	671	647	0.964	178	2603
		3	E	984	907	0.922	178	2604
		4	E	503	492	0.979	178	2605
PF3	Phosphorus trifluoride	1	A1	906	892	0.985	179	2606
		2	A1	462	487	1.054	179	2607
		3	E	895	860	0.961	179	2608
		4	E	323	344	1.066	179	2609
SiF4	Silicon tetrafluoride	1	A1	797	800	1.004	180	2610
		2	E	256	268	1.048	180	2611
		3	T2	1057	1032	0.976	180	2612
		4	T2	380	389	1.025	180	2613
AlF3	Aluminum trifluoride	1	A1'	710	690	0.972	181	2614
		2	A2"	294	297	1.010	181	2615
		3	E'	993	935	0.942	181	2616
		4	E'	257	263	1.022	181	2617
AlH3	aluminum trihydride	1	A1'	1941	1900	0.979	182	2618
		2	A2"	703	698	0.992	182	2619
		3	E'	1953	1883	0.964	182	2620
		4	E'	781	783	1.003	182	2621
BeH2	beryllium dihydride	2	Σu	2271	2159	0.951	183	2622
		3	Πu	725	698	0.963	183	2623
HSO3F	Fluorosulfonic acid	1	A	3754	3602	0.960	184	2624
		2	A	1492	1486	0.996	184	2625
		3	A	1243	1243	1.000	184	2626
		4	A	1192	1150	0.965	184	2627
		5	A	895	896	1.001	184	2628
		6	A	830	823	0.992	184	2629
		7	A	528	562	1.065	184	2630
		8	A	513	551	1.073	184	2631
		9	A	493	518	1.052	184	2632
		10	A	399	409	1.024	184	2633
		11	A	352	390	1.108	184	2634
		12	A	267	266	0.997	184	2635
LiF	lithium fluoride	1	Σ	1004	911	0.907	185	2636
FNO	Nitrosyl fluoride	1	A'	1949	1844	0.946	186	2637
		2	A'	874	766	0.877	186	2638
		3	A'	598	520	0.870	186	2639
ClF	Chlorine monofluoride	1	Σ	821	783	0.954	187	2640
ClF3	Chlorine trifluoride	1	A1	782	752	0.961	188	2641
		2	A1	569	529	0.930	188	2642
		3	A1	328	328	0.999	188	2643
		4	B1	326	328	1.007	188	2644
		5	B2	781	702	0.899	188	2645
		6	B2	426	442	1.038	188	2646
HOCl	hypochlorous acid	1	A'	3775	3609	0.956	189	2647
		2	A'	1318	1239	0.940	189	2648
		3	A'	766	724	0.946	189	2649
Cl2O	Dichlorine monoxide	1	A1	683	639	0.936	190	2650
		2	A1	303	296	0.978	190	2651
		3	B2	701	686	0.979	190	2652
SO2Cl2	Sulfuryl chloride	1	A1	1193	1205	1.010	191	2653
		2	A1	556	577	1.038	191	2654
		3	A1	391	408	1.042	191	2655
		4	A1	202	218	1.080	191	2656
		5	A2	264	282	1.067	191	2657
		6	B1	583	586	1.004	191	2658
		7	B1	370	388	1.050	191	2659
		8	B2	1441	1434	0.995	191	2660
		9	B2	352	362	1.028	191	2661
PH3	Phosphine	1	A1	2446	2323	0.950	192	2662
		2	A1	1051	992	0.944	192	2663
		3	E	2461	2328	0.946	192	2664
		4	E	1176	1118	0.950	192	2665
SiH4	Silane	1	A1	2269	2187	0.964	193	2666
		2	E	974	975	1.001	193	2667
		3	T2	2282	2191	0.960	193	2668
		4	T2	909	914	1.006	193	2669
N2O	Nitrous oxide	1	Σ	2433	2224	0.914	194	2670
		2	Σ	1386	1285	0.927	194	2671
		3	Π	624	589	0.944	194	2672
SiHCl3	Trichlorosilane	1	A1	2357	2261	0.959	195	2673
		2	A1	496	499	1.005	195	2674
		3	A1	253	254	1.002	195	2675
		4	E	814	811	0.996	195	2676
		5	E	607	600	0.988	195	2677
		6	E	175	176	1.004	195	2678
Cl3PO	Phosphoryl chloride	1	A1	1328	1322	0.996	196	2679
		2	A1	482	481	0.999	196	2680
		3	A1	270	266	0.986	196	2681
		4	E	600	590	0.984	196	2682
		5	E	331	333	1.007	196	2683
		6	E	186	187	1.003	196	2684
SiCl4	Silane, tetrachloro-	1	A1	422	424	1.006	197	2685
		2	E	148	150	1.016	197	2686
		3	T2	628	621	0.989	197	2687
		4	T2	222	221	0.993	197	2688
PCl5	Phosphorus pentachloride	1	A1'	392	395	1.009	198	2689
		2	A1'	284	370	1.303	198	2690
		3	A2"	454	465	1.023	198	2691
		4	A2"	303	299	0.987	198	2692
		5	E'	582	592	1.018	198	2693
		6	E'	271	273	1.009	198	2694
		7	E'	91	100	1.097	198	2695
		8	E"	262	261	0.998	198	2696
OClO	Chlorine dioxide	1	A1	964	946	0.981	199	2697
		2	A1	434	448	1.031	199	2698
		3	B2	1112	1110	0.998	199	2699
SiO	Silicon monoxide	1	Σ	1270	1242	0.978	200	2700
BCl3	Borane, trichloro-	1	A1'	483	471	0.976	201	2701
		2	A2"	458	460	1.004	201	2702
		3	E'	978	956	0.978	201	2703
		4	E'	263	243	0.924	201	2704
BHCl2	Borane, dichloro-	1	A1	2750	2617	0.952	202	2705
		2	A1	748	740	0.989	202	2706
		4	B1	787	784	0.996	202	2707
		5	B2	1123	1089	0.970	202	2708
		6	B2	920	892	0.969	202	2709
SiF	silicon monofluoride	1	Σ	879	857	0.975	203	2710
MgS	magnesium sulfide	1	Σ	539	529	0.980	204	2711
SiN	Silicon nitride	1	Σ	1192	1151	0.966	205	2712
C2	Carbon diatomic	1	Σg	1917	1855	0.968	206	2713
		1	Σg	1725	1855	1.076	206	2714
LiO	lithium oxide	1	Σ	859	815	0.949	207	2715
P2	Phosphorus diatomic	1	Σg	821	781	0.951	208	2716
P4	Phosphorus tetramer	1	A1	641	601	0.937	209	2717
		2	E	390	361	0.926	209	2718
		3	T2	492	467	0.948	209	2719
BS	boron sulfide	1	Σ	1206	1180	0.978	210	2720
AlS	Aluminum sulfide	1	Σ	623	617	0.991	211	2721
CP	Carbon monophosphide	1	Σ	1289	1240	0.962	212	2722
NaO	sodium monoxide	1	Σ	495	492	0.995	213	2723
SiS	silicon monosulfide	1	Σ	759	750	0.988	214	2724
BO	boron monoxide	1	Σ	1945	1885	0.969	215	2725
Si2	Silicon diatomic	1	Σg	564	511	0.906	216	2726
		1	Σg	626	511	0.816	216	2727
BH3	boron trihydride	2	A2"	1152	1148	0.996	217	2728
		3	E'	2737	2602	0.951	217	2729
		4	E'	1209	1197	0.990	217	2730
ClNO2	Nitryl chloride	1	A1	1411	1267	0.898	218	2731
		2	A1	819	793	0.968	218	2732
		3	A1	394	364	0.924	218	2733
		4	B1	686	652	0.949	218	2734
		5	B2	1876	1684	0.897	218	2735
		6	B2	426	408	0.959	218	2736
HCF	Fluoromethylene	1	A'	2777	2643	0.952	219	2737
		2	A'	1472	1403	0.953	219	2738
		3	A'	1266	1189	0.939	219	2739
		1	A'	3179	2643	0.831	219	2740
		2	A'	1324	1403	1.060	219	2741
		3	A'	1137	1189	1.045	219	2742
H2S2	HSSH	1	A	2687	2556	0.951	220	2743
		2	A	928	882	0.951	220	2744
		3	A	526	515	0.978	220	2745
		4	A	451	417	0.925	220	2746
		5	B	2689	2559	0.952	220	2747
		6	B	927	878	0.947	220	2748
SiH3Cl	chlorosilane	1	A1	2290	2201	0.961	221	2749
		2	A1	962	949	0.987	221	2750
		3	A1	554	551	0.995	221	2751
		4	E	2306	2195	0.952	221	2752
		5	E	952	954	1.002	221	2753
		6	E	664	664	1.000	221	2754
F3PO	Phosphoryl fluoride	1	A1	1433	1417	0.989	222	2755
		2	A1	864	873	1.011	222	2756
		3	A1	460	472	1.026	222	2757
		4	E	1006	991	0.985	222	2758
		5	E	452	482	1.066	222	2759
		6	E	314	336	1.070	222	2760
AlFCl2	Aluminum dichloride fluoride	1	A1	916	850	0.928	223	2761
		2	A1	439	450	1.025	223	2762
		3	A1	153	150	0.981	223	2763
		4	B1	230	220	0.959	223	2764
		5	B2	636	610	0.959	223	2765
		6	B2	206	200	0.970	223	2766
SiH3F	monofluorosilane	1	A1	2287	2206	0.964	224	2767
		2	A1	1037	990	0.954	224	2768
		3	A1	896	872	0.973	224	2769
		4	E	2294	2196	0.957	224	2770
		5	E	956	956	1.000	224	2771
		6	E	741	728	0.983	224	2772
SiCl2	Dichlorosilylene	1	A1	519	522	1.004	225	2773
		2	A1	198	201	1.013	225	2774
		3	B2	517	509	0.986	225	2775
AlCl	Aluminum monochloride	1	Σ	470	482	1.025	226	2776
AlF	Aluminum monofluoride	1	Σ	829	802	0.968	227	2777
BeF	Beryllium monofluoride	1	Σ	1287	1247	0.970	228	2778
BeH	beryllium monohydride	1	Σ	2064	2061	0.998	229	2779
BeS	beryllium sulfide	1	Σ	1026	998	0.973	230	2780
B2Cl4	Diboron tetrachloride	1	A1	1149	1122	0.977	231	2781
		2	A1	411	401	0.976	231	2782
		3	A1	176	176	1.002	231	2783
		5	B2	743	728	0.980	231	2784
		6	B2	298	289	0.969	231	2785
		7	E	939	917	0.976	231	2786
		8	E	496	512	1.031	231	2787
		9	E	98	104	1.062	231	2788
BHF2	Difluoroborane	1	A1	2748	2621	0.954	232	2789
		2	A1	1186	1164	0.982	232	2790
		3	A1	542	542	1.001	232	2791
		4	B1	942	924	0.980	232	2792
		5	B2	1481	1402	0.947	232	2793
PH2	Phosphino radical	1	A1	2412	2310	0.958	233	2794
		2	A1	1157	1102	0.953	233	2795
SiH3	silyl	1	A1	2235	2136	0.956	234	2796
		2	A1	756	728	0.963	234	2797
		3	E	2275	2185	0.960	234	2798
		4	E	933	922	0.989	234	2799
BH	Boron monohydride	1	Σ	2337	2367	1.013	235	2800
B2O2	Diboron dioxide	1	Σg	2156	2060	0.956	236	2801
		2	Σg	619	585	0.946	236	2802
		3	Σu	1982	1898	0.957	236	2803
		4	Πg	496	410	0.826	236	2804
		5	Πu	213	213	1.002	236	2805
NH2	Amino radical	1	A1	3376	3219	0.954	237	2806
		2	A1	1609	1497	0.931	237	2807
		3	B2	3487	3301	0.947	237	2808
NH	Imidogen	1	Σ	3311	3283	0.991	238	2809
		1	Σ	3311	3314	1.001	238	2810
		1	Σ	3339	3283	0.983	238	2811
		1	Σ	3339	3314	0.993	238	2812
SiH	Silylidyne	1	Σ	2057	2043	0.993	239	2813
N2F2	Dinitrogen difluoride, (E)-	1	Ag	1668	1523	0.913	240	2814
		2	Ag	1124	1018	0.905	240	2815
		3	Ag	639	603	0.944	240	2816
		4	Au	379	364	0.961	240	2817
		5	Bu	1086	991	0.912	240	2818
		6	Bu	434	423	0.975	240	2819
BeCl	beryllium chloride	1	Σ	847	847	1.000	241	2820
AlF2Cl	Aluminum chloride difluoride	1	A1	852	820	0.963	242	2821
		2	A1	511	500	0.979	242	2822
		3	A1	243	250	1.029	242	2823
		4	B1	261	260	0.996	242	2824
		5	B2	984	900	0.915	242	2825
		6	B2	190	200	1.052	242	2826
HPO	HPO	1	A'	2173	2095	0.964	243	2827
		2	A'	1233	1188	0.964	243	2828
		3	A'	1027	986	0.960	243	2829
SiH2	silicon dihydride	1	A1	2085	1996	0.957	244	2830
		2	A1	1040	999	0.960	244	2831
		3	B2	2090	1993	0.953	244	2832
		1	A1	2212	1996	0.902	244	2833
		2	A1	886	999	1.127	244	2834
		3	B2	2278	1993	0.875	244	2835
SO	Sulfur monoxide	1	Σ	1168	1151	0.985	245	2836
		1	Σ	1167	1151	0.986	245	2837
SH	Mercapto radical	1	Σ	2731	2696	0.987	246	2838
SiCl	Clorosilylidyne	1	Σ	527	536	1.016	247	2839
NF	nitrogen fluoride	1	Σ	1233	1141	0.926	248	2840
		1	Σ	1280	1141	0.892	248	2841
PH	phosphorus monohydride	1	Σ	2391	2364	0.989	249	2842
		1	Σ	2391	2415	1.010	249	2843
		1	Σ	2391	2403	1.005	249	2844
		1	Σ	2399	2364	0.985	249	2845
		1	Σ	2399	2415	1.007	249	2846
		1	Σ	2399	2403	1.002	249	2847
AlH	aluminum monohydride	1	Σ	1665	1682	1.010	250	2848
HOF	Hypofluorous acid	1	A'	3756	3537	0.942	251	2849
		2	A'	1444	1393	0.964	251	2850
		3	A'	1042	886	0.850	251	2851
HNO	Nitrosyl hydride	1	A'	2893	2684	0.928	252	2852
		2	A'	1744	1565	0.897	252	2853
		3	A'	1608	1501	0.933	252	2854
MgH	magnesium monohydride	1	Σ	1472	1493	1.014	253	2855
Li2	Lithium diatomic	1	Σg	338	351	1.040	254	2856
BH2	boron dihydride	2	A1	1020	954	0.935	255	2857
AlH2	aluminum dihydride	1	A1	1840	1770	0.962	256	2858
		2	A1	763	760	0.996	256	2859
		3	B2	1880	1807	0.961	256	2860
HBS	hydrogen boron sulfide	1	Σ	2875	2736	0.952	257	2861
		2	Σ	1205	1172	0.973	257	2862
MgF	Magnesium monofluoride	1	Σ	747	712	0.953	258	2863
MgCl	magnesium monochloride	1	Σ	450	462	1.027	259	2864
ClO	Monochlorine monoxide	1	Σ	866	854	0.985	260	2865
SCl	sulfur monochloride	1	Σ	580	575	0.990	261	2866
PF	phosphorus monofluoride	1	Σ	872	847	0.971	262	2867
		1	Σ	880	847	0.962	262	2868
SF	Monosulfur monofluoride	1	Σ	867	838	0.966	263	2869
PCl	phosphorus chloride	1	Σ	552	577	1.045	264	2870
		1	Σ	569	577	1.013	264	2871
PN	Phosphorus mononitride	1	Σ	1413	1337	0.946	265	2872
BCl	boron monochloride	1	Σ	827	840	1.015	266	2873
HBO	Boron hydride oxide	1	Σ	2938	2850	0.970	267	2874
		2	Σ	1891	1826	0.965	267	2875
		3	Π	772	756	0.979	267	2876
BeOH	beryllium hydroxide	2	A'	1277	1246	0.975	268	2877
SSO	Disulfur monoxide	1	A'	1205	1166	0.968	269	2878
		2	A'	700	679	0.969	269	2879
		3	A'	384	380	0.988	269	2880
S2	Sulfur diatomic	1	Σg	735	726	0.987	270	2881
		1	Σg	730	726	0.994	270	2882
Na2	Sodium diatomic	1	Σg	159	159	1.003	271	2883
ClS2	Sulfur chloride	1	A'	661	662	1.001	272	2884
		2	A'	431	450	1.044	272	2885
		3	A'	215	196	0.913	272	2886

How do we calculate the scaling factor?