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

Vibrational frequency scaling factors

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

Scale factor	How many		Source
	Molecules	Vibrations
0.924 ± 0.025	242	2038	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	3048	2782	0.913	1	1
		2	A1	1900	1746	0.919	1	2
		3	A1	1609	1500	0.932	1	3
		4	B1	1238	1167	0.943	1	4
		5	B2	3120	2843	0.911	1	5
		6	B2	1321	1249	0.945	1	6
CCl4	Carbon tetrachloride	1	A1	497	459	0.924	2	7
		2	E	239	217	0.908	2	8
		3	T2	881	776	0.881	2	9
		4	T2	343	314	0.916	2	10
C3H4O2	β–Propiolactone	1	A'	3229	3001	0.929	3	11
		2	A'	3221	2935	0.911	3	12
		3	A'	2055	1882	0.916	3	13
		4	A'	1626	1475	0.907	3	14
		5	A'	1557	1427	0.917	3	15
		6	A'	1448	1319	0.911	3	16
		7	A'	1321	1199	0.908	3	17
		8	A'	1216	1093	0.899	3	18
		9	A'	1086	1005	0.926	3	19
		10	A'	1052	924	0.879	3	20
		11	A'	959	891	0.929	3	21
		12	A'	799	746	0.934	3	22
		13	A'	525	513	0.978	3	23
		14	A"	3294	3028	0.919	3	24
		15	A"	3280	3000	0.915	3	25
		16	A"	1272	1184	0.931	3	26
		17	A"	1230	1139	0.926	3	27
		18	A"	1133	1046	0.923	3	28
		19	A"	846	790	0.934	3	29
		20	A"	548	490	0.894	3	30
		21	A"	182	113	0.620	3	31
HCOOH	Formic acid	1	A'	3836	3570	0.931	4	32
		2	A'	3222	2943	0.913	4	33
		3	A'	1949	1770	0.908	4	34
		4	A'	1485	1387	0.934	4	35
		5	A'	1388	1229	0.886	4	36
		6	A'	1215	1105	0.909	4	37
		7	A'	656	625	0.952	4	38
		8	A"	1116	1033	0.926	4	39
		9	A"	708	638	0.901	4	40
CH3COOH	Acetic acid	1	A'	3870	3583	0.926	5	41
		2	A'	3300	3051	0.924	5	42
		3	A'	3182	2944	0.925	5	43
		4	A'	1969	1788	0.908	5	44
		5	A'	1563	1430	0.915	5	45
		6	A'	1516	1382	0.911	5	46
		7	A'	1436	1264	0.880	5	47
		8	A'	1302	1182	0.908	5	48
		9	A'	1070	989	0.924	5	49
		10	A'	920	847	0.921	5	50
		11	A'	613	657	1.073	5	51
		12	A'	439			5	52
		13	A"	3257	2996	0.920	5	53
		14	A"	1565	1430	0.914	5	54
		15	A"	1136	1048	0.922	5	55
		16	A"	706	642	0.910	5	56
		17	A"	570	534	0.936	5	57
		18	A"	98	93	0.952	5	58
CH3OH	Methyl alcohol	1	A'	3886	3681	0.947	6	59
		2	A'	3230	3000	0.929	6	60
		3	A'	3099	2844	0.918	6	61
		4	A'	1590	1477	0.929	6	62
		5	A'	1558	1455	0.934	6	63
		6	A'	1445	1345	0.931	6	64
		7	A'	1139	1060	0.931	6	65
		8	A'	1110	1033	0.931	6	66
		9	A"	3157	2960	0.938	6	67
		10	A"	1577	1477	0.936	6	68
		11	A"	1223	1165	0.953	6	69
		12	A"	346	200	0.578	6	70
CH3COCH3	Acetone	1	A1	3279	3019	0.921	7	71
		2	A1	3160	2937	0.929	7	72
		3	A1	1932	1731	0.896	7	73
		4	A1	1562	1435	0.918	7	74
		5	A1	1484	1364	0.919	7	75
		6	A1	1146	1066	0.930	7	76
		7	A1	837	777	0.928	7	77
		8	A1	392	385	0.981	7	78
		9	A2	3222	2963	0.920	7	79
		10	A2	1555	1426	0.917	7	80
		11	A2	945	877	0.928	7	81
		12	A2	52	77	1.477	7	82
		13	B1	3229	2972	0.920	7	83
		14	B1	1576	1454	0.923	7	84
		15	B1	1191	1091	0.916	7	85
		16	B1	510	484	0.948	7	86
		17	B1	140	125	0.896	7	87
		18	B2	3278	3019	0.921	7	88
		19	B2	3153	2937	0.931	7	89
		20	B2	1555	1410	0.907	7	90
		21	B2	1494	1364	0.913	7	91
		22	B2	1320	1216	0.921	7	92
		23	B2	955	891	0.933	7	93
		24	B2	557	530	0.951	7	94
CHCl3	Chloroform	1	A1	3315	3034	0.915	8	95
		2	A1	719	680	0.945	8	96
		3	A1	396	366	0.925	8	97
		4	E	1351	1220	0.903	8	98
		5	E	858	774	0.902	8	99
		6	E	283	260	0.920	8	100
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3192	2951	0.924	9	101
		2	A1	1519	1386	0.912	9	102
		3	A1	1164	1075	0.924	9	103
		4	A1	565	526	0.931	9	104
		5	A1	374	344	0.920	9	105
		6	A2	330	214	0.648	9	106
		7	E	3288	3014	0.917	9	107
		8	E	1574	1457	0.926	9	108
		9	E	1187	1088	0.917	9	109
		10	E	810	724	0.894	9	110
		11	E	368	351	0.953	9	111
		12	E	262	239	0.913	9	112
CH4	Methane	1	A1	3102	2917	0.940	10	113
		2	E	1617	1534	0.949	10	114
		3	T2	3225	3019	0.936	10	115
		4	T2	1413	1306	0.924	10	116
C2H6	Ethane	1	A1g	3128	2896	0.926	11	117
		2	A1g	1510	1388	0.919	11	118
		3	A1g	1054	995	0.944	11	119
		4	A1u	325	289	0.888	11	120
		5	A2u	3125	2915	0.933	11	121
		6	A2u	1480	1370	0.926	11	122
		7	Eg	3189	2969	0.931	11	123
		8	Eg	1577	1468	0.931	11	124
		9	Eg	1282	1190	0.928	11	125
		10	Eu	3211	2974	0.926	11	126
		11	Eu	1582	1460	0.923	11	127
		12	Eu	856	822	0.960	11	128
C2H4	Ethylene	1	Ag	3248	3026	0.932	12	129
		2	Ag	1767	1623	0.919	12	130
		3	Ag	1433	1342	0.936	12	131
		4	Au	1088	1023	0.940	12	132
		5	B1u	3226	2989	0.926	12	133
		6	B1u	1535	1444	0.940	12	134
		7	B2g	980	940	0.959	12	135
		8	B2u	3328	3105	0.933	12	136
		9	B2u	860	826	0.960	12	137
		10	B3g	3305	3086	0.934	12	138
		11	B3g	1282	1217	0.949	12	139
		12	B3u	1010	949	0.940	12	140
C2H2	Acetylene	1	Σg	3601	3374	0.937	13	141
		2	Σg	2130	1974	0.927	13	142
		3	Σu	3497	3289	0.940	13	143
		4	Πg	519	612	1.179	13	144
		5	Πu	787	730	0.928	13	145
CH3Cl	Methyl chloride	1	A1	3172	2966	0.935	14	146
		2	A1	1479	1355	0.916	14	147
		3	A1	788	732	0.929	14	148
		4	E	3275	3042	0.929	14	149
		5	E	1556	1455	0.935	14	150
		6	E	1093	1015	0.929	14	151
CH3NH2	methyl amine	1	A'	3576	3361	0.940	15	152
		2	A'	3176	2961	0.932	15	153
		3	A'	3082	2820	0.915	15	154
		4	A'	1759	1623	0.923	15	155
		5	A'	1577	1473	0.934	15	156
		6	A'	1533	1430	0.933	15	157
		7	A'	1237	1130	0.913	15	158
		8	A'	1117	1044	0.934	15	159
		9	A'	924	780	0.844	15	160
		10	A"	3663	3427	0.936	15	161
		11	A"	3216	2985	0.928	15	162
		12	A"	1594	1485	0.932	15	163
		13	A"	1415	1335	0.943	15	164
		14	A"	1012	1195	1.181	15	165
		15	A"	338	268	0.793	15	166
HCN	Hydrogen cyanide	1	Σ	3559	3312	0.931	16	167
		2	Σ	2268	2089	0.921	16	168
		3	Π	766	712	0.929	16	169
CH3SH	Methanethiol	1	A'	3246	3000	0.924	17	170
		2	A'	3153	2931	0.930	17	171
		3	A'	2792	2597	0.930	17	172
		4	A'	1564	1475	0.943	17	173
		5	A'	1461	1335	0.914	17	174
		6	A'	1164	1074	0.923	17	175
		7	A'	844	803	0.952	17	176
		8	A'	764	708	0.927	17	177
		9	A"	3245	3000	0.925	17	178
		10	A"	1551	1430	0.922	17	179
		11	A"	1039	976	0.940	17	180
C3H8	Propane	1	A1	3214	2977	0.926	18	181
		2	A1	3137	2962	0.944	18	182
		3	A1	3134	2887	0.921	18	183
		4	A1	1599	1476	0.923	18	184
		5	A1	1578	1462	0.927	18	185
		6	A1	1508	1392	0.923	18	186
		7	A1	1241	1158	0.933	18	187
		8	A1	923	869	0.942	18	188
		9	A1	384	369	0.961	18	189
		10	A2	3204	2967	0.926	18	190
		11	A2	1575	1451	0.922	18	191
		12	A2	1380	1278	0.926	18	192
		13	A2	953	940	0.986	18	193
		14	A2	232	216	0.932	18	194
		15	B1	3214	2973	0.925	18	195
		16	B1	3168	2968	0.937	18	196
		17	B1	1592	1472	0.925	18	197
		18	B1	1285	1192	0.928	18	198
		19	B1	783	748	0.956	18	199
		20	B1	289	268	0.927	18	200
		21	B2	3212	2968	0.924	18	201
		22	B2	3131	2887	0.922	18	202
		23	B2	1582	1464	0.926	18	203
		24	B2	1499	1378	0.919	18	204
		25	B2	1444	1338	0.926	18	205
		26	B2	1121	1054	0.940	18	206
		27	B2	977	922	0.944	18	207
CH3CCH	propyne	1	A1	3571	3334	0.934	19	208
		2	A1	3144	2918	0.928	19	209
		3	A1	2323	2124	0.914	19	210
		4	A1	1498	1382	0.923	19	211
		5	A1	976	931	0.954	19	212
		6	E	3221	3008	0.934	19	213
		7	E	1563	1452	0.929	19	214
		8	E	1106	1053	0.952	19	215
		9	E	621	633	1.019	19	216
		10	E	325	328	1.008	19	217
CH3CH2Cl	Ethyl chloride	1	A'	3228	2967	0.919	20	218
		2	A'	3201	2946	0.920	20	219
		3	A'	3149	2881	0.915	20	220
		4	A'	1584	1463	0.924	20	221
		5	A'	1577	1448	0.918	20	222
		6	A'	1503	1385	0.921	20	223
		7	A'	1413	1289	0.912	20	224
		8	A'	1149	1081	0.941	20	225
		9	A'	1045	974	0.932	20	226
		10	A'	729	677	0.929	20	227
		11	A'	349	336	0.962	20	228
		12	A"	3266	3014	0.923	20	229
		13	A"	3239	2986	0.922	20	230
		14	A"	1569	1448	0.923	20	231
		15	A"	1347	1251	0.929	20	232
		16	A"	1152	974	0.846	20	233
		17	A"	826	786	0.951	20	234
		18	A"	278	251	0.903	20	235
CH2CHCl	Ethene, chloro-	1	A'	3364	3121	0.928	21	236
		2	A'	3331	3086	0.927	21	237
		3	A'	3270	3030	0.926	21	238
		4	A'	1767	1608	0.910	21	239
		5	A'	1481	1368	0.924	21	240
		6	A'	1376	1279	0.929	21	241
		7	A'	1100	1030	0.936	21	242
		8	A'	766	720	0.940	21	243
		9	A'	416	395	0.950	21	244
		10	A"	1026	941	0.917	21	245
		11	A"	973	896	0.920	21	246
		12	A"	661	620	0.938	21	247
CH2CHF	Ethene, fluoro-	1	A'	3384	3115	0.921	22	248
		2	A'	3328	3080	0.925	22	249
		3	A'	3286	3052	0.929	22	250
		4	A'	1819	1654	0.909	22	251
		5	A'	1491	1380	0.925	22	252
		6	A'	1395	1306	0.936	22	253
		7	A'	1235	1156	0.936	22	254
		8	A'	988	929	0.940	22	255
		9	A'	499	483	0.969	22	256
		10	A"	1014	940	0.927	22	257
		11	A"	927	863	0.931	22	258
		12	A"	760	711	0.935	22	259
CH3CH2NH2	Ethylamine	1	A'	3583	3345	0.934	23	260
		2	A'	3211	2985	0.930	23	261
		3	A'	3152	2840	0.901	23	262
		4	A'	3130	2860	0.914	23	263
		5	A'	1765	1622	0.919	23	264
		6	A'	1593	1487	0.934	23	265
		7	A'	1575	1465	0.930	23	266
		8	A'	1500	1378	0.919	23	267
		9	A'	1456	1397	0.959	23	268
		10	A'	1219	1016	0.833	23	269
		11	A'	1136	1086	0.956	23	270
		12	A'	960	892	0.929	23	271
		13	A'	927	773	0.834	23	272
		14	A'	420	403	0.959	23	273
		15	A"	3670	3412	0.930	23	274
		16	A"	3213	2924	0.910	23	275
		17	A"	3187	2906	0.912	23	276
		18	A"	1580	1455	0.921	23	277
		19	A"	1457	1238	0.850	23	278
		20	A"	1340	1293	0.965	23	279
		21	A"	1053	1117	1.061	23	280
		22	A"	811	816	1.006	23	281
		23	A"	319	259	0.813	23	282
		24	A"	270	218	0.808	23	283
CH3CN	Acetonitrile	1	A1	3166	2954	0.933	24	284
		2	A1	2475	2267	0.916	24	285
		3	A1	1498	1385	0.925	24	286
		4	A1	965	920	0.954	24	287
		5	E	3253	3009	0.925	24	288
		6	E	1557	1448	0.930	24	289
		7	E	1117	1041	0.932	24	290
		8	E	384	362	0.942	24	291
CH3CHO	Acetaldehyde	1	A'	3265	3014	0.923	25	292
		2	A'	3143	2923	0.930	25	293
		3	A'	3055	2716	0.889	25	294
		4	A'	1928	1743	0.904	25	295
		5	A'	1549	1433	0.925	25	296
		6	A'	1504	1395	0.927	25	297
		7	A'	1471	1352	0.919	25	298
		8	A'	1190	1114	0.936	25	299
		9	A'	945	867	0.917	25	300
		10	A'	528	509	0.964	25	301
		11	A"	3212	2964	0.923	25	302
		12	A"	1554	1431	0.921	25	303
		13	A"	1203	1102	0.916	25	304
		14	A"	819	764	0.933	25	305
		15	A"	148	150	1.015	25	306
CH3CH2SH	ethanethiol	1	A'	3226	2966	0.919	26	307
		2	A'	3175	2872	0.905	26	308
		3	A'	3147	2872	0.913	26	309
		4	A'	2813	2580	0.917	26	310
		5	A'	1588	1453	0.915	26	311
		6	A'	1580	1453	0.920	26	312
		7	A'	1504	1385	0.921	26	313
		8	A'	1399	1309	0.935	26	314
		9	A'	1177	1097	0.932	26	315
		10	A'	1052	978	0.929	26	316
		11	A'	920	870	0.946	26	317
		12	A'	726	660	0.909	26	318
		13	A'	320	332	1.037	26	319
		14	A"	3239	2966	0.916	26	320
		15	A"	3218	2930	0.910	26	321
		16	A"	1577	1453	0.921	26	322
		17	A"	1341	1269	0.947	26	323
		18	A"	1118	1049	0.938	26	324
		19	A"	831	745	0.897	26	325
CH2Cl2	Methylene chloride	1	A1	3244	2999	0.925	27	326
		2	A1	1554	1467	0.944	27	327
		3	A1	764	717	0.938	27	328
		4	A1	304	282	0.926	27	329
		5	A2	1267	1153	0.910	27	330
		6	B1	3321	3040	0.915	27	331
		7	B1	962	898	0.933	27	332
		8	B2	1399	1268	0.906	27	333
		9	B2	836	758	0.906	27	334
CH2F2	Methane, difluoro-	1	A1	3196	2948	0.922	28	335
		2	A1	1638	1508	0.921	28	336
		3	A1	1189	1111	0.935	28	337
		4	A1	541	529	0.978	28	338
		5	A2	1338	1262	0.943	28	339
		6	B1	3270	3014	0.922	28	340
		7	B1	1243	1178	0.948	28	341
		8	B2	1557	1435	0.921	28	342
		9	B2	1209	1090	0.902	28	343
CS2	Carbon disulfide	1	Σg	713	658	0.923	29	344
		2	Σu	1612	1535	0.952	29	345
		3	Πu	423	397	0.938	29	346
CH3SCH3	Dimethyl sulfide	1	A1	3251	2998	0.922	30	347
		2	A1	3149	2930	0.930	30	348
		3	A1	1574	1444	0.918	30	349
		4	A1	1476	1331	0.902	30	350
		5	A1	1124	973	0.866	30	351
		6	A1	750	695	0.927	30	352
		7	A1	283	282	0.995	30	353
		8	A2	3237	2952	0.912	30	354
		9	A2	1547	1420	0.918	30	355
		10	A2	1024	919	0.897	30	356
		12	B1	3232	2970	0.919	30	357
		13	B1	1558	1439	0.924	30	358
		14	B1	1061	973	0.917	30	359
		15	B1	195	182	0.933	30	360
		16	B2	3252	2998	0.922	30	361
		17	B2	3150	2930	0.930	30	362
		18	B2	1565	1444	0.923	30	363
		19	B2	1452	1315	0.906	30	364
		20	B2	979	903	0.922	30	365
		21	B2	808	743	0.919	30	366
C3H6	Cyclopropane	1	A1'	3253	3038	0.934	31	367
		2	A1'	1616	1479	0.915	31	368
		3	A1'	1283	1188	0.926	31	369
		4	A1"	1217	1126	0.925	31	370
		5	A2'	1157	1070	0.925	31	371
		6	A2"	3338	3103	0.930	31	372
		7	A2"	897	854	0.952	31	373
		8	E'	3240	3025	0.934	31	374
		9	E'	1554	1438	0.925	31	375
		10	E'	1142	1029	0.901	31	376
		11	E'	949	866	0.913	31	377
		12	E"	3319	3082	0.928	31	378
		13	E"	1277	1188	0.930	31	379
		14	E"	783	739	0.944	31	380
C2H4O	Ethylene oxide	1	A1	3224	3006	0.932	32	381
		2	A1	1634	1498	0.917	32	382
		3	A1	1373	1271	0.925	32	383
		4	A1	1237	1120	0.906	32	384
		5	A1	959	877	0.914	32	385
		6	A2	3300	3063	0.928	32	386
		7	A2	1237	1300	1.051	32	387
		8	A2	1096	860	0.785	32	388
		9	B1	3315	3065	0.925	32	389
		10	B1	1225	1142	0.932	32	390
		11	B1	858	822	0.959	32	391
		12	B2	3213	3006	0.936	32	392
		13	B2	1585	1472	0.929	32	393
		14	B2	1212	1151	0.949	32	394
		15	B2	933	892	0.956	32	395
CH3CHClCH3	Propane, 2-chloro-	1	A'	3258	3005	0.922	33	396
		2	A'	3240	2955	0.912	33	397
		3	A'	3216	2927	0.910	33	398
		4	A'	3160	2878	0.911	33	399
		5	A'	1595	1472	0.923	33	400
		6	A'	1583	1454	0.919	33	401
		7	A'	1517	1390	0.916	33	402
		8	A'	1389	1270	0.914	33	403
		9	A'	1261	1163	0.922	33	404
		10	A'	1154	1065	0.923	33	405
		11	A'	955	888	0.930	33	406
		12	A'	682	633	0.929	33	407
		13	A'	445	418	0.938	33	408
		14	A'	358	336	0.940	33	409
		15	A'	288	253	0.879	33	410
		16	A"	3254	2997	0.921	33	411
		17	A"	3232	2985	0.923	33	412
		18	A"	3155	2947	0.934	33	413
		19	A"	1575	1472	0.934	33	414
		20	A"	1571	1454	0.925	33	415
		21	A"	1505	1377	0.915	33	416
		22	A"	1442	1334	0.925	33	417
		23	A"	1216	1123	0.923	33	418
		24	A"	1011	972	0.961	33	419
		25	A"	993	936	0.943	33	420
		26	A"	342	317	0.928	33	421
		27	A"	258	276	1.069	33	422
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3299	3035	0.920	34	423
		2	A1	1782	1627	0.913	34	424
		3	A1	1489	1400	0.940	34	425
		4	A1	642	603	0.939	34	426
		5	A1	318	299	0.941	34	427
		6	A2	740	686	0.928	34	428
		7	B1	971	875	0.901	34	429
		8	B1	498	460	0.924	34	430
		9	B2	3395	3130	0.922	34	431
		10	B2	1180	1095	0.928	34	432
		11	B2	859	800	0.931	34	433
		12	B2	397	372	0.937	34	434
CH3COCl	Acetyl Chloride	1	A'	3289	3027	0.920	35	435
		2	A'	3178	2948	0.928	35	436
		3	A'	1989	1818	0.914	35	437
		4	A'	1554	1415	0.911	35	438
		5	A'	1491	1368	0.918	35	439
		6	A'	1196	1108	0.926	35	440
		7	A'	1032	956	0.927	35	441
		8	A'	657	604	0.919	35	442
		9	A'	484	445	0.919	35	443
		10	A'	363	348	0.960	35	444
		11	A"	3261	2990	0.917	35	445
		12	A"	1556	1431	0.920	35	446
		13	A"	1114	1032	0.926	35	447
		14	A"	547	518	0.946	35	448
		15	A"	146	166	1.139	35	449
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3329	3070	0.922	36	450
		2	A1	1902	1728	0.909	36	451
		3	A1	1485	1360	0.916	36	452
		4	A1	990	926	0.935	36	453
		5	A1	562	550	0.978	36	454
		6	A2	765	714	0.934	36	455
		7	B1	877	803	0.915	36	456
		8	B1	657	611	0.931	36	457
		9	B2	3431	3154	0.919	36	458
		10	B2	1433	1302	0.908	36	459
		11	B2	1019	955	0.937	36	460
		12	B2	452	438	0.968	36	461
CCl2O	Phosgene	1	A1	1983	1827	0.921	37	462
		2	A1	617	567	0.920	37	463
		3	A1	325	285	0.878	37	464
		4	B1	623	580	0.931	37	465
		5	B2	951	849	0.893	37	466
		6	B2	479	440	0.918	37	467
CHF3	Methane, trifluoro-	1	A1	3301	3036	0.920	38	468
		2	A1	1216	1117	0.918	38	469
		3	A1	730	700	0.959	38	470
		4	E	1512	1372	0.907	38	471
		5	E	1276	1152	0.903	38	472
		6	E	524	507	0.967	38	473
N(CH3)3	Trimethylamine	1	A1	3196	2953	0.924	39	474
		2	A1	3074	2775	0.903	39	475
		3	A1	1598	1459	0.913	39	476
		4	A1	1576	1444	0.916	39	477
		5	A1	1285	1186	0.923	39	478
		6	A1	890	828	0.930	39	479
		7	A1	384	367	0.955	39	480
		8	A2	3235	2977	0.920	39	481
		9	A2	1584	1453	0.917	39	482
		10	A2	1123	1046	0.932	39	483
		11	A2	259	255	0.984	39	484
		12	E	3240	2981	0.920	39	485
		13	E	3191	2953	0.926	39	486
		14	E	3061	2776	0.907	39	487
		15	E	1604	1471	0.917	39	488
		16	E	1576	1444	0.916	39	489
		17	E	1533	1409	0.919	39	490
		18	E	1394	1275	0.915	39	491
		19	E	1183	1103	0.933	39	492
		20	E	1125	1043	0.927	39	493
		21	E	446	424	0.949	39	494
		22	E	287	281	0.980	39	495
CFCl3	Trichloromonofluoromethane	1	A1	1211	1085	0.896	40	496
		2	A1	572	535	0.935	40	497
		3	A1	378	350	0.926	40	498
		4	E	943	847	0.898	40	499
		5	E	424	394	0.930	40	500
		6	E	266	241	0.906	40	501
CF2Cl2	difluorodichloromethane	1	A1	1226	1101	0.898	41	502
		2	A1	704	667	0.947	41	503
		3	A1	484	458	0.946	41	504
		4	A1	283	262	0.927	41	505
		5	A2	342	322	0.940	41	506
		6	B1	1010	902	0.893	41	507
		7	B1	464	437	0.942	41	508
		8	B2	1302	1159	0.890	41	509
		9	B2	458	446	0.973	41	510
CF3Cl	Methane, chlorotrifluoro-	1	A1	1218	1105	0.907	42	511
		2	A1	829	781	0.942	42	512
		3	A1	506	476	0.941	42	513
		4	E	1360	1212	0.891	42	514
		5	E	583	563	0.966	42	515
		6	E	367	350	0.954	42	516
CF4	Carbon tetrafluoride	1	A1	966	909	0.941	43	517
		2	E	450	435	0.966	43	518
		3	T2	1418	1280	0.903	43	519
		4	T2	655	631	0.964	43	520
C2F6	hexafluoroethane	1	A1g	1588	1420	0.894	44	521
		2	A1g	864	809	0.936	44	522
		3	A1g	370	349	0.943	44	523
		4	A1u	71	68	0.961	44	524
		5	A2u	1214	1117	0.920	44	525
		6	A2u	748	714	0.955	44	526
		7	Eg	1386	1237	0.893	44	527
		8	Eg	655	620	0.947	44	528
		9	Eg	400	380	0.949	44	529
		10	Eu	1396	1251	0.896	44	530
		11	Eu	545	523	0.959	44	531
		12	Eu	224	216	0.965	44	532
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3246	2974	0.916	45	533
		2	A'	3238	2953	0.912	45	534
		3	A'	3197	2940	0.920	45	535
		4	A'	3160	2876	0.910	45	536
		5	A'	3043	2757	0.906	45	537
		6	A'	1944	1752	0.901	45	538
		7	A'	1605	1474	0.918	45	539
		8	A'	1600	1449	0.906	45	540
		9	A'	1521	1399	0.920	45	541
		10	A'	1504	1381	0.918	45	542
		11	A'	1403	1329	0.947	45	543
		12	A'	1260	1182	0.938	45	544
		13	A'	1253	1138	0.909	45	545
		14	A'	988	922	0.933	45	546
		15	A'	893	800	0.895	45	547
		16	A'	571	632	1.106	45	548
		17	A'	372	395	1.062	45	549
		18	A'	347	272	0.784	45	550
		19	A'	249	212	0.852	45	551
		20	A"	3244	2990	0.922	45	552
		21	A"	3231	2982	0.923	45	553
		22	A"	3156	2885	0.914	45	554
		23	A"	1588	1467	0.924	45	555
		24	A"	1583	1452	0.917	45	556
		25	A"	1501	1437	0.958	45	557
		26	A"	1434	1290	0.900	45	558
		27	A"	1215	1109	0.912	45	559
		28	A"	1047	965	0.922	45	560
		29	A"	1014	942	0.929	45	561
		30	A"	984	933	0.948	45	562
		31	A"	345	351	1.016	45	563
		32	A"	226	227	1.003	45	564
		33	A"	63	75	1.190	45	565
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3306	3022	0.914	46	566
		2	A	3271	3004	0.918	46	567
		3	A	3265	2991	0.916	46	568
		4	A	3245	2970	0.915	46	569
		5	A	3236	2949	0.911	46	570
		6	A	3179	2908	0.915	46	571
		7	A	1593	1462	0.918	46	572
		8	A	1587	1459	0.919	46	573
		9	A	1576	1446	0.918	46	574
		10	A	1519	1391	0.916	46	575
		11	A	1470	1347	0.916	46	576
		12	A	1423	1286	0.904	46	577
		13	A	1360	1238	0.911	46	578
		14	A	1306	1181	0.905	46	579
		15	A	1218	1120	0.920	46	580
		16	A	1169	1076	0.921	46	581
		17	A	1105	1023	0.926	46	582
		18	A	976	890	0.912	46	583
		19	A	931	850	0.913	46	584
		20	A	821	750	0.913	46	585
		21	A	743	685	0.921	46	586
		22	A	435	417	0.959	46	587
		23	A	377	358	0.950	46	588
		24	A	302	285	0.944	46	589
		25	A	267	250	0.936	46	590
		26	A	221	203	0.917	46	591
		27	A	119	108	0.908	46	592
CHClCCl2	Trichloroethylene	1	A'	3372	3082	0.914	47	593
		2	A'	1783	1586	0.889	47	594
		3	A'	1371	1247	0.909	47	595
		4	A'	1026	931	0.907	47	596
		5	A'	909	840	0.924	47	597
		6	A'	674	630	0.935	47	598
		7	A'	412	384	0.932	47	599
		8	A'	295	277	0.937	47	600
		9	A'	184	178	0.967	47	601
		10	A"	892	780	0.875	47	602
		11	A"	509	451	0.886	47	603
		12	A"	221	215	0.973	47	604
CH3COOCH3	methyl acetate	1	A'	3307	3035	0.918	48	605
		2	A'	3305	3031	0.917	48	606
		3	A'	3196	2966	0.928	48	607
		4	A'	3188	2964	0.930	48	608
		5	A'	1953	1771	0.907	48	609
		6	A'	1596	1460	0.915	48	610
		7	A'	1575	1440	0.914	48	611
		8	A'	1567	1430	0.913	48	612
		9	A'	1506	1375	0.913	48	613
		10	A'	1392	1248	0.897	48	614
		11	A'	1286	1159	0.901	48	615
		12	A'	1168	1060	0.908	48	616
		13	A'	1056	980	0.928	48	617
		14	A'	923	844	0.914	48	618
		15	A'	680	639	0.940	48	619
		16	A'	444	429	0.967	48	620
		17	A'	300	303	1.010	48	621
		18	A"	3283	3005	0.915	48	622
		19	A"	3264	2994	0.917	48	623
		20	A"	1587	1460	0.920	48	624
		21	A"	1570	1430	0.911	48	625
		22	A"	1249	1187	0.950	48	626
		23	A"	1137	1036	0.911	48	627
		24	A"	640	607	0.948	48	628
		25	A"	188	187	0.997	48	629
		26	A"	162	136	0.840	48	630
		27	A"	88	110	1.256	48	631
CH3CH2CH2CH3	Butane	1	Ag	3223	2965	0.920	49	632
		1	A	3236	2965	0.916	49	633
		2	Ag	3147	2872	0.913	49	634
		2	A	3220	2872	0.892	49	635
		3	Ag	3133	2853	0.911	49	636
		3	A	3175	2853	0.899	49	637
		4	Ag	1596	1460	0.915	49	638
		4	A	3151	1460	0.463	49	639
		5	Ag	1583	1442	0.911	49	640
		5	A	3139	1442	0.459	49	641
		6	Ag	1511	1382	0.915	49	642
		6	A	1603	1382	0.862	49	643
		7	Ag	1490	1361	0.914	49	644
		7	A	1599	1361	0.851	49	645
		8	Ag	1237	1151	0.931	49	646
		8	A	1581	1151	0.728	49	647
		9	Ag	1132	1059	0.935	49	648
		9	A	1510	1059	0.702	49	649
		10	Ag	890	837	0.940	49	650
		10	A	1472	837	0.569	49	651
		11	Ag	445	425	0.955	49	652
		11	A	1386	425	0.307	49	653
		12	Au	3223	2968	0.921	49	654
		12	A	1270	2968	2.337	49	655
		13	Au	3183	2930	0.920	49	656
		13	A	1153	2930	2.540	49	657
		14	Au	1591	1461	0.918	49	658
		14	A	1051	1461	1.391	49	659
		15	Au	1363	1257	0.923	49	660
		15	A	880	1257	1.428	49	661
		16	Au	1011	948	0.937	49	662
		16	A	837	948	1.132	49	663
		17	Au	767	731	0.953	49	664
		17	A	336	731	2.174	49	665
		18	Au	237	194	0.817	49	666
		18	A	281	194	0.691	49	667
		19	Au	126	102	0.810	49	668
		19	A	116	102	0.881	49	669
		20	Bg	3219	2965	0.921	49	670
		20	B	3227	2965	0.919	49	671
		21	Bg	3163	2912	0.921	49	672
		21	B	3222	2912	0.904	49	673
		22	Bg	1590	1460	0.918	49	674
		22	B	3180	1460	0.459	49	675
		23	Bg	1402	1300	0.927	49	676
		23	B	3147	1300	0.413	49	677
		24	Bg	1285	1180	0.918	49	678
		24	B	3136	1180	0.376	49	679
		25	Bg	853	803	0.942	49	680
		25	B	1598	803	0.503	49	681
		26	Bg	274	225	0.821	49	682
		26	B	1590	225	0.142	49	683
		27	Bu	3224	2968	0.921	49	684
		27	B	1579	2968	1.880	49	685
		28	Bu	3145	2870	0.913	49	686
		28	B	1513	2870	1.897	49	687
		29	Bu	3139	2853	0.909	49	688
		29	B	1453	2853	1.964	49	689
		30	Bu	1604	1461	0.911	49	690
		30	B	1361	1461	1.074	49	691
		31	Bu	1583	1461	0.923	49	692
		31	B	1222	1461	1.196	49	693
		32	Bu	1509	1379	0.914	49	694
		32	B	1025	1379	1.345	49	695
		33	Bu	1398	1290	0.923	49	696
		33	B	1018	1290	1.267	49	697
		34	Bu	1083	1009	0.932	49	698
		34	B	786	1009	1.283	49	699
		35	Bu	1030	964	0.936	49	700
		35	B	456	964	2.114	49	701
		36	Bu	273	271	0.994	49	702
		36	B	226	271	1.200	49	703
CH2CHCHCH2	1,3-Butadiene	1	Ag	3350	3087	0.922	50	704
		2	Ag	3270	3003	0.918	50	705
		3	Ag	3253	2992	0.920	50	706
		4	Ag	1833	1630	0.889	50	707
		5	Ag	1553	1438	0.926	50	708
		6	Ag	1383	1280	0.926	50	709
		7	Ag	1289	1196	0.928	50	710
		8	Ag	939	894	0.952	50	711
		9	Ag	535	512	0.958	50	712
		10	Au	1094	1013	0.926	50	713
		11	Au	987	908	0.920	50	714
		12	Au	553	522	0.944	50	715
		13	Au	158	162	1.025	50	716
		14	Bg	1045	976	0.934	50	717
		15	Bg	988	912	0.923	50	718
		16	Bg	807	770	0.954	50	719
		17	Bu	3350	3101	0.926	50	720
		18	Bu	3269	3055	0.935	50	721
		19	Bu	3260	2984	0.915	50	722
		20	Bu	1757	1596	0.908	50	723
		21	Bu	1491	1381	0.926	50	724
		22	Bu	1386	1294	0.934	50	725
		23	Bu	1051	990	0.942	50	726
		24	Bu	307	301	0.980	50	727
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3227	2957	0.916	51	728
		2	Ag	1583	1445	0.913	51	729
		3	Ag	1450	1304	0.899	51	730
		4	Ag	1128	1052	0.932	51	731
		5	Ag	844	754	0.894	51	732
		6	Ag	320	300	0.937	51	733
		7	Au	3306	3005	0.909	51	734
		8	Au	1230	1123	0.913	51	735
		9	Au	817	773	0.946	51	736
		10	Au	128	123	0.961	51	737
		11	Bg	3286	3005	0.915	51	738
		12	Bg	1376	1264	0.919	51	739
		13	Bg	1087	989	0.909	51	740
		14	Bu	3232	2983	0.923	51	741
		15	Bu	1583	1461	0.923	51	742
		16	Bu	1353	1232	0.911	51	743
		17	Bu	795	728	0.916	51	744
		18	Bu	230	222	0.965	51	745
C3H3N	acrylonitrile	1	A'	3377	3125	0.925	52	746
		2	A'	3316	3078	0.928	52	747
		3	A'	3284	3042	0.926	52	748
		4	A'	2472	2239	0.906	52	749
		5	A'	1787	1615	0.904	52	750
		6	A'	1519	1416	0.932	52	751
		7	A'	1386	1282	0.925	52	752
		8	A'	1165	1096	0.941	52	753
		9	A'	917	869	0.948	52	754
		10	A'	598	570	0.953	52	755
		11	A'	246	242	0.984	52	756
		12	A"	1051	972	0.925	52	757
		13	A"	1040	954	0.917	52	758
		14	A"	734	683	0.930	52	759
		15	A"	361	362	1.004	52	760
C3H6O	2-Propen-1-ol	1	A	3928	3675	0.936	53	761
		2	A	3351	3102	0.926	53	762
		3	A	3286	3022	0.920	53	763
		4	A	3264	2995	0.917	53	764
		5	A	3149	2934	0.932	53	765
		6	A	3105	2866	0.923	53	766
		7	A	1826	1654	0.905	53	767
		8	A	1613	1453	0.901	53	768
		9	A	1560	1414	0.907	53	769
		10	A	1505	1384	0.919	53	770
		11	A	1380	1320	0.957	53	771
		12	A	1340	1293	0.965	53	772
		13	A	1309	1191	0.910	53	773
		14	A	1222	1132	0.926	53	774
		15	A	1153	1110	0.963	53	775
		16	A	1080	1038	0.961	53	776
		17	A	1028	995	0.968	53	777
		18	A	1006	919	0.913	53	778
		19	A	966	885	0.916	53	779
		20	A	683	606	0.887	53	780
		21	A	467	554	1.186	53	781
		22	A	347	377	1.086	53	782
		23	A	281	277	0.985	53	783
		24	A	117	188	1.613	53	784
C2H2O2	Ethanedial	1	Ag	3142	2843	0.905	54	785
		2	Ag	1941	1745	0.899	54	786
		3	Ag	1448	1338	0.924	54	787
		4	Ag	1156	1065	0.921	54	788
		5	Ag	593	551	0.928	54	789
		6	Au	860	801	0.931	54	790
		7	Au	152	127	0.837	54	791
		8	Bg	1128	1048	0.929	54	792
		9	Bu	3139	2835	0.903	54	793
		10	Bu	1910	1732	0.907	54	794
		11	Bu	1412	1312	0.929	54	795
		12	Bu	353	339	0.961	54	796
CH3OCHO	methyl formate	1	A'	3298	3045	0.923	55	797
		2	A'	3166	2969	0.938	55	798
		3	A'	3129	2943	0.941	55	799
		4	A'	1977	1754	0.887	55	800
		5	A'	1592	1454	0.913	55	801
		6	A'	1572	1445	0.919	55	802
		7	A'	1514	1371	0.906	55	803
		8	A'	1338	1207	0.902	55	804
		9	A'	1221	1166	0.955	55	805
		10	A'	1112	925	0.832	55	806
		11	A'	666	767	1.152	55	807
		12	A'	362	318	0.878	55	808
		13	A"	3243	3012	0.929	55	809
		14	A"	1592	1443	0.906	55	810
		15	A"	1239	1168	0.943	55	811
		16	A"	1111	1032	0.929	55	812
		17	A"	175	332	1.901	55	813
		18	A"	59	130	2.193	55	814
C3H2N2	Malononitrile	1	A1	3193	2935	0.919	56	815
		2	A1	2515	2275	0.905	56	816
		3	A1	1547	1395	0.902	56	817
		4	A1	951	890	0.936	56	818
		5	A1	610	582	0.954	56	819
		6	A1	154	167	1.087	56	820
		7	A2	1313	1220	0.929	56	821
		8	A2	388	367	0.946	56	822
		9	B1	3243	2968	0.915	56	823
		10	B1	1004	933	0.929	56	824
		11	B1	356	337	0.948	56	825
		12	B2	2511	2275	0.906	56	826
		13	B2	1434	1318	0.919	56	827
		14	B2	1042	982	0.943	56	828
		15	B2	387	366	0.946	56	829
C4H5N	Pyrrole	1	A1	3812	3531	0.926	57	830
		2	A1	3392	3149	0.928	57	831
		3	A1	3369	3128	0.928	57	832
		4	A1	1601	1472	0.919	57	833
		5	A1	1515	1401	0.925	57	834
		6	A1	1238	1148	0.927	57	835
		7	A1	1152	1075	0.933	57	836
		8	A1	1094	1017	0.930	57	837
		9	A1	937	882	0.941	57	838
		10	A2	891	864	0.970	57	839
		11	A2	736	692	0.940	57	840
		12	A2	642	614	0.956	57	841
		13	B1	873	827	0.947	57	842
		14	B1	778	722	0.929	57	843
		15	B1	664	621	0.935	57	844
		16	B1	480	475	0.989	57	845
		17	B2	3386	3143	0.928	57	846
		18	B2	3358	3119	0.929	57	847
		19	B2	1688	1519	0.900	57	848
		20	B2	1562	1424	0.912	57	849
		21	B2	1386	1288	0.929	57	850
		22	B2	1228	1134	0.924	57	851
		23	B2	1136	1049	0.923	57	852
		24	B2	914	866	0.947	57	853
C4H4O	Furan	1	A1	3418	3161	0.925	58	854
		2	A1	3386	3140	0.927	58	855
		3	A1	1626	1491	0.917	58	856
		4	A1	1509	1384	0.917	58	857
		5	A1	1233	1140	0.924	58	858
		6	A1	1148	1066	0.929	58	859
		7	A1	1074	995	0.926	58	860
		8	A1	923	871	0.943	58	861
		9	A2	891	838	0.941	58	862
		10	A2	787	728	0.925	58	863
		11	A2	624	603	0.967	58	864
		12	B1	896	863	0.964	58	865
		13	B1	809	745	0.920	58	866
		14	B1	642	613	0.955	58	867
		15	B2	3412	3154	0.924	58	868
		16	B2	3374	3129	0.927	58	869
		17	B2	1714	1556	0.908	58	870
		18	B2	1364	1267	0.929	58	871
		19	B2	1304	1180	0.905	58	872
		20	B2	1135	1040	0.916	58	873
		21	B2	927	873	0.942	58	874
C4H4S	Thiophene	1	A1	3380	3126	0.925	59	875
		2	A1	3343	3098	0.927	59	876
		3	A1	1551	1409	0.908	59	877
		4	A1	1489	1360	0.913	59	878
		5	A1	1175	1083	0.922	59	879
		6	A1	1102	1036	0.940	59	880
		7	A1	889	872	0.981	59	881
		8	A1	645	608	0.943	59	882
		9	A2	947	867	0.915	59	883
		10	A2	744	688	0.925	59	884
		11	A2	585	567	0.970	59	885
		12	B1	941	839	0.891	59	886
		13	B1	770	712	0.925	59	887
		14	B1	470	452	0.961	59	888
		15	B2	3377	3125	0.925	59	889
		16	B2	3329	3086	0.927	59	890
		17	B2	1678	1504	0.896	59	891
		18	B2	1360	1256	0.923	59	892
		19	B2	1177	1085	0.922	59	893
		20	B2	934	903	0.967	59	894
		21	B2	797	751	0.942	59	895
CH2CHCH3	Propene	1	A'	3333	3090	0.927	60	896
		2	A'	3255	3013	0.926	60	897
		3	A'	3242	2991	0.922	60	898
		4	A'	3218	2954	0.918	60	899
		5	A'	3131	2871	0.917	60	900
		6	A'	1810	1650	0.912	60	901
		7	A'	1578	1470	0.931	60	902
		8	A'	1529	1420	0.929	60	903
		9	A'	1491	1378	0.924	60	904
		10	A'	1386	1297	0.936	60	905
		11	A'	1250	1171	0.937	60	906
		12	A'	991	963	0.972	60	907
		13	A'	970	920	0.948	60	908
		14	A'	440	428	0.972	60	909
		15	A"	3194	2954	0.925	60	910
		16	A"	1563	1443	0.923	60	911
		17	A"	1129	1045	0.925	60	912
		18	A"	1065	991	0.930	60	913
		19	A"	979	912	0.931	60	914
		20	A"	609	578	0.949	60	915
		21	A"	199	174	0.874	60	916
CH3OCH3	Dimethyl ether	1	A1	3246	2996	0.923	61	917
		2	A1	3105	2817	0.907	61	918
		3	A1	1605	1464	0.912	61	919
		4	A1	1577	1452	0.921	61	920
		5	A1	1335	1244	0.932	61	921
		6	A1	1010	928	0.918	61	922
		7	A1	435	418	0.960	61	923
		8	A2	3156	2952	0.935	61	924
		9	A2	1571	1464	0.932	61	925
		10	A2	1220	1150	0.943	61	926
		11	A2	215	203	0.944	61	927
		12	B1	3154	2925	0.927	61	928
		13	B1	1582	1464	0.925	61	929
		14	B1	1257	1179	0.938	61	930
		15	B1	266	242	0.911	61	931
		16	B2	3244	2996	0.924	61	932
		17	B2	3093	2817	0.911	61	933
		18	B2	1587	1464	0.922	61	934
		19	B2	1541	1452	0.942	61	935
		20	B2	1288	1227	0.953	61	936
		21	B2	1183	1102	0.932	61	937
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3261	2989	0.917	62	938
		2	A1	3237	2941	0.908	62	939
		3	A1	3140	2911	0.927	62	940
		4	A1	1833	1661	0.906	62	941
		5	A1	1592	1470	0.923	62	942
		6	A1	1533	1416	0.924	62	943
		7	A1	1501	1366	0.910	62	944
		8	A1	1144	1064	0.930	62	945
		9	A1	857	801	0.935	62	946
		10	A1	392	383	0.976	62	947
		11	A2	3195	2970	0.930	62	948
		12	A2	1561	1459	0.934	62	949
		13	A2	1077	1076	0.999	62	950
		14	A2	739			62	951
		15	A2	174	193	1.107	62	952
		16	B1	3198	2945	0.921	62	953
		17	B1	1578	1444	0.915	62	954
		18	B1	1172	1079	0.921	62	955
		19	B1	968	890	0.919	62	956
		20	B1	452	429	0.949	62	957
		21	B1	211	196	0.929	62	958
		22	B2	3340	3086	0.924	62	959
		23	B2	3236	2980	0.921	62	960
		24	B2	3134	2893	0.923	62	961
		25	B2	1578	1458	0.924	62	962
		26	B2	1509	1381	0.915	62	963
		27	B2	1374	1282	0.933	62	964
		28	B2	1034	1043	1.008	62	965
		29	B2	1019	974	0.956	62	966
		30	B2	453	430	0.949	62	967
CH3CH2CHO	Propanal	1	A'	3248	2981	0.918	63	968
		2	A'	3170	2904	0.916	63	969
		3	A'	3139	2895	0.922	63	970
		4	A'	3064	2809	0.917	63	971
		5	A'	1933	1743	0.902	63	972
		6	A'	1589	1460	0.919	63	973
		7	A'	1556	1416	0.910	63	974
		8	A'	1518	1390	0.916	63	975
		9	A'	1495	1376	0.921	63	976
		10	A'	1461	1335	0.914	63	977
		11	A'	1176	1093	0.929	63	978
		12	A'	1059	993	0.937	63	979
		13	A'	911	848	0.931	63	980
		14	A'	703	668	0.950	63	981
		15	A'	275	271	0.985	63	982
		16	A"	3256	2992	0.919	63	983
		17	A"	3171	2942	0.928	63	984
		18	A"	1586	1451	0.915	63	985
		19	A"	1353	1250	0.924	63	986
		20	A"	1222	1118	0.915	63	987
		21	A"	953	892	0.936	63	988
		22	A"	718	660	0.919	63	989
		23	A"	246	220	0.895	63	990
		24	A"	141	135	0.956	63	991
C4H9N	Pyrrolidine	1	A'	3661	3356	0.917	64	992
		2	A'	3248	2975	0.916	64	993
		3	A'	3215	2927	0.911	64	994
		4	A'	3196	2889	0.904	64	995
		5	A'	3082	2824	0.916	64	996
		6	A'	1633	1484	0.909	64	997
		7	A'	1607	1447	0.901	64	998
		8	A'	1490	1292	0.867	64	999
		9	A'	1408	1273	0.904	64	1000
		10	A'	1329	1228	0.924	64	1001
		11	A'	1306	1181	0.904	64	1002
		12	A'	1137	974	0.857	64	1003
		13	A'	1062	920	0.866	64	1004
		14	A'	1006	901	0.896	64	1005
		15	A'	960	871	0.907	64	1006
		16	A'	943	832	0.882	64	1007
		17	A'	816	789	0.967	64	1008
		18	A'	611	579	0.948	64	1009
		19	A'	309	299	0.969	64	1010
		20	A"	3228	2967	0.919	64	1011
		21	A"	3209	2916	0.909	64	1012
		22	A"	3185	2879	0.904	64	1013
		23	A"	3077	2818	0.916	64	1014
		24	A"	1615	1459	0.903	64	1015
		25	A"	1584	1412	0.891	64	1016
		26	A"	1530	1341	0.876	64	1017
		27	A"	1414	1268	0.897	64	1018
		28	A"	1392	1211	0.870	64	1019
		29	A"	1325	1203	0.908	64	1020
		30	A"	1278	1171	0.916	64	1021
		31	A"	1210	1099	0.909	64	1022
		32	A"	1174	1023	0.871	64	1023
		33	A"	992	883	0.890	64	1024
		34	A"	921	848	0.920	64	1025
		35	A"	664	600	0.904	64	1026
		36	A"	64	65	1.021	64	1027
CO2	Carbon dioxide	1	Σg	1442	1333	0.924	65	1028
		2	Σu	2514	2349	0.934	65	1029
		3	Πu	690	667	0.967	65	1030
C2H5N	Aziridine	1	A'	3619	3338	0.922	66	1031
		2	A'	3324	3079	0.926	66	1032
		3	A'	3235	3015	0.932	66	1033
		4	A'	1619	1482	0.915	66	1034
		5	A'	1365	1237	0.906	66	1035
		6	A'	1323	1211	0.916	66	1036
		7	A'	1195	1090	0.912	66	1037
		8	A'	1060	998	0.942	66	1038
		9	A'	943	856	0.907	66	1039
		10	A'	822	773	0.941	66	1040
		11	A"	3311	3079	0.930	66	1041
		12	A"	3226	3015	0.935	66	1042
		13	A"	1578	1463	0.927	66	1043
		14	A"	1344	1268	0.944	66	1044
		15	A"	1217	1131	0.930	66	1045
		16	A"	1180	1095	0.928	66	1046
		17	A"	967	904	0.935	66	1047
		18	A"	946	817	0.864	66	1048
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3360	3077	0.916	67	1049
		2	A1	1777	1587	0.893	67	1050
		3	A1	1297	1179	0.909	67	1051
		4	A1	763	711	0.931	67	1052
		5	A1	178	173	0.974	67	1053
		6	A2	980	876	0.894	67	1054
		7	A2	441	406	0.921	67	1055
		8	B1	772	697	0.903	67	1056
		9	B2	3338	3072	0.920	67	1057
		10	B2	1411	1303	0.924	67	1058
		11	B2	922	857	0.930	67	1059
		12	B2	604	571	0.945	67	1060
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3360	3073	0.915	68	1061
		2	Ag	1773	1578	0.890	68	1062
		3	Ag	1383	1274	0.921	68	1063
		4	Ag	916	846	0.924	68	1064
		5	Ag	371	350	0.944	68	1065
		6	Au	1000	900	0.900	68	1066
		7	Au	228	227	0.997	68	1067
		8	Bg	849	763	0.898	68	1068
		9	Bu	3354	3090	0.921	68	1069
		10	Bu	1311	1200	0.916	68	1070
		11	Bu	885	828	0.935	68	1071
		12	Bu	253	250	0.990	68	1072
C5H8	Spiropentane	1	A1	3253	3000	0.922	69	1073
		2	A1	1594	1423	0.893	69	1074
		3	A1	1178	1160	0.985	69	1075
		4	A1	1124	1037	0.922	69	1076
		5	A1	646	588	0.911	69	1077
		6	A2	3326	3070	0.923	69	1078
		7	A2	1244	1174	0.944	69	1079
		8	A2	891	919	1.031	69	1080
		9	B1	3326	3066	0.922	69	1081
		10	B1	1255	1166	0.929	69	1082
		11	B1	1087	888	0.817	69	1083
		12	B1	310	300	0.967	69	1084
		13	B2	3252	3000	0.922	69	1085
		14	B2	1704	1521	0.893	69	1086
		15	B2	1524	1415	0.929	69	1087
		16	B2	1106	990	0.895	69	1088
		17	B2	980	872	0.890	69	1089
		18	E	3338	3067	0.919	69	1090
		19	E	3246	2985	0.920	69	1091
		20	E	1555	1431	0.920	69	1092
		21	E	1265	1150	0.909	69	1093
		22	E	1161	1049	0.904	69	1094
		23	E	954	870	0.912	69	1095
		24	E	834	780	0.936	69	1096
		25	E	326	308	0.944	69	1097
C8H8	cubane	1	A1g	3282	2995	0.913	70	1098
		2	A1g	1086	1002	0.923	70	1099
		3	A2u	3246	2978	0.917	70	1100
		4	A2u	1093	839	0.768	70	1101
		5	Eg	1215	1083	0.891	70	1102
		6	Eg	979	912	0.931	70	1103
		7	Eu	1223	1151	0.941	70	1104
		8	Eu	652	617	0.946	70	1105
		9	T1g	1234	1130	0.916	70	1106
		10	T1u	3264	2978	0.912	70	1107
		11	T1u	1370	1230	0.898	70	1108
		12	T1u	925	853	0.922	70	1109
		13	T2g	3256	2970	0.912	70	1110
		14	T2g	1324	1182	0.893	70	1111
		15	T2g	904	821	0.908	70	1112
		16	T2g	711	665	0.935	70	1113
		17	T2u	1173	1036	0.883	70	1114
		18	T2u	905	829	0.916	70	1115
C3H4N2	1H-Pyrazole	1	A'	3815	3523	0.924	71	1116
		2	A'	3406	3155	0.926	71	1117
		3	A'	3387	3137	0.926	71	1118
		4	A'	3374	3126	0.926	71	1119
		5	A'	1681	1531	0.911	71	1120
		6	A'	1593	1447	0.908	71	1121
		7	A'	1522	1395	0.917	71	1122
		8	A'	1487	1358	0.914	71	1123
		9	A'	1365	1254	0.918	71	1124
		10	A'	1261	1159	0.919	71	1125
		11	A'	1213	1121	0.924	71	1126
		12	A'	1122	1054	0.939	71	1127
		13	A'	1117	1009	0.903	71	1128
		14	A'	984	924	0.939	71	1129
		15	A'	964	908	0.942	71	1130
		16	A"	932	879	0.943	71	1131
		17	A"	890	833	0.936	71	1132
		18	A"	802	745	0.929	71	1133
		19	A"	725	674	0.930	71	1134
		20	A"	661	623	0.943	71	1135
		21	A"	547	516	0.943	71	1136
C3H3NO	Isoxazole	1	A'	3424	3140	0.917	72	1137
		2	A'	3401	3128	0.920	72	1138
		3	A'	3381	3086	0.913	72	1139
		4	A'	1727	1653	0.957	72	1140
		5	A'	1581	1560	0.987	72	1141
		6	A'	1495	1432	0.958	72	1142
		7	A'	1336	1373	1.027	72	1143
		8	A'	1246	1217	0.977	72	1144
		9	A'	1192	1128	0.946	72	1145
		10	A'	1105	1089	0.986	72	1146
		11	A'	1017	1021	1.004	72	1147
		12	A'	971	856	0.881	72	1148
		13	A'	964			72	1149
		14	A"	953	1033	1.084	72	1150
		15	A"	933	889	0.952	72	1151
		16	A"	827	764	0.924	72	1152
		17	A"	675	632	0.937	72	1153
		18	A"	629	595	0.947	72	1154
C3H4N2	1H-Imidazole	1	A'	3808	3517	0.923	73	1155
		2	A'	3411	3143	0.921	73	1156
		3	A'	3384	3123	0.923	73	1157
		4	A'	3381	3110	0.920	73	1158
		5	A'	1676	1448	0.864	73	1159
		6	A'	1613	1404	0.870	73	1160
		7	A'	1544	1328	0.860	73	1161
		8	A'	1465	1265	0.864	73	1162
		9	A'	1360	1188	0.874	73	1163
		10	A'	1228	1098	0.894	73	1164
		11	A'	1219	1062	0.871	73	1165
		12	A'	1167	1013	0.868	73	1166
		13	A'	1139	988	0.867	73	1167
		14	A'	986	923	0.936	73	1168
		15	A'	948	898	0.947	73	1169
		16	A"	908	831	0.915	73	1170
		17	A"	880	758	0.861	73	1171
		18	A"	775	674	0.870	73	1172
		19	A"	709	663	0.935	73	1173
		20	A"	668	621	0.930	73	1174
		21	A"	531	539	1.016	73	1175
C3H3NO	Oxazole	1	A'	3439	3170	0.922	74	1176
		2	A'	3416	3144	0.920	74	1177
		3	A'	3402	3141	0.923	74	1178
		4	A'	1708	1537	0.900	74	1179
		5	A'	1652	1504	0.910	74	1180
		6	A'	1456	1324	0.909	74	1181
		7	A'	1351	1252	0.927	74	1182
		8	A'	1271	1139	0.896	74	1183
		9	A'	1193	1086	0.910	74	1184
		10	A'	1177	1078	0.916	74	1185
		11	A'	1141	1046	0.917	74	1186
		12	A'	974	899	0.923	74	1187
		13	A'	957	854	0.893	74	1188
		14	A"	929	907	0.977	74	1189
		15	A"	907	830	0.915	74	1190
		16	A"	817	750	0.919	74	1191
		17	A"	689	647	0.940	74	1192
		18	A"	647	607	0.938	74	1193
C2H3N3	1H-1,2,4-Triazole	1	A'	3811			75	1194
		2	A'	3404	3140	0.923	75	1195
		3	A'	3398	3110	0.915	75	1196
		4	A'	1681	1540	0.916	75	1197
		5	A'	1583	1495	0.944	75	1198
		6	A'	1504	1473	0.979	75	1199
		7	A'	1419	1390	0.979	75	1200
		8	A'	1357	1280	0.944	75	1201
		9	A'	1259	1190	0.946	75	1202
		10	A'	1222	1155	0.945	75	1203
		11	A'	1159	1070	0.923	75	1204
		12	A'	1038	965	0.930	75	1205
		13	A'	1009	930	0.922	75	1206
		14	A"	965	990	1.026	75	1207
		15	A"	923	885	0.959	75	1208
		16	A"	732	693	0.946	75	1209
		17	A"	715	660	0.923	75	1210
		18	A"	586	640	1.093	75	1211
CH2N4	1H-Tetrazole	1	A'	3811	3447	0.904	76	1212
		2	A'	3432	3102	0.904	76	1213
		3	A'	1632	1441	0.883	76	1214
		4	A'	1577	1384	0.878	76	1215
		5	A'	1439	1259	0.875	76	1216
		6	A'	1372	1159	0.845	76	1217
		7	A'	1224	1084	0.886	76	1218
		8	A'	1170	1015	0.868	76	1219
		9	A'	1158	1002	0.866	76	1220
		10	A'	1072	969	0.904	76	1221
		11	A'	1043	925	0.887	76	1222
		12	A"	929	906	0.976	76	1223
		13	A"	779	663	0.851	76	1224
		14	A"	727	658	0.905	76	1225
		15	A"	618	578	0.935	76	1226
C4H4N2	Pyrazine	1	Ag	3335	3055	0.916	77	1227
		2	Ag	1754	1580	0.901	77	1228
		3	Ag	1328	1233	0.928	77	1229
		4	Ag	1106	1016	0.918	77	1230
		5	Ag	633	602	0.951	77	1231
		6	Au	1051	960	0.913	77	1232
		7	Au	390	350	0.896	77	1233
		8	B1g	1002	927	0.925	77	1234
		9	B1u	3313	3012	0.909	77	1235
		10	B1u	1616	1483	0.918	77	1236
		11	B1u	1231	1130	0.918	77	1237
		12	B1u	1086	1018	0.937	77	1238
		13	B2g	1029	983	0.956	77	1239
		14	B2g	797	756	0.949	77	1240
		15	B2u	3329	3069	0.922	77	1241
		16	B2u	1528	1411	0.923	77	1242
		17	B2u	1207	1149	0.952	77	1243
		18	B2u	1155	1063	0.921	77	1244
		19	B3g	3312	3040	0.918	77	1245
		20	B3g	1711	1525	0.891	77	1246
		21	B3g	1450	1346	0.928	77	1247
		22	B3g	752	704	0.936	77	1248
		23	B3u	855	785	0.918	77	1249
		24	B3u	458	418	0.912	77	1250
N2H4	Hydrazine	1	A	3662	3398	0.928	78	1251
		2	A	3557	3329	0.936	78	1252
		3	A	1781	1642	0.922	78	1253
		4	A	1406	1275	0.907	78	1254
		5	A	1186	1076	0.907	78	1255
		6	A	931	780	0.838	78	1256
		7	A	436	377	0.865	78	1257
		8	B	3667	3350	0.914	78	1258
		9	B	3543	3314	0.935	78	1259
		10	B	1768	1628	0.921	78	1260
		11	B	1371	1275	0.930	78	1261
		12	B	1094	966	0.883	78	1262
CF2O	Carbonic difluoride	1	A1	2107	1928	0.915	79	1263
		2	A1	1039	965	0.928	79	1264
		3	A1	598	584	0.976	79	1265
		4	B1	817	774	0.948	79	1266
		5	B2	1386	1249	0.901	79	1267
		6	B2	648	626	0.967	79	1268
CH3CF3	Ethane, 1,1,1-trifluoro-	1	A1	3204	2974	0.928	80	1269
		2	A1	1546	1412	0.913	80	1270
		3	A1	1391	1278	0.919	80	1271
		4	A1	885	828	0.936	80	1272
		5	A1	627	606	0.966	80	1273
		6	A2	258	225	0.872	80	1274
		7	E	3299	3042	0.922	80	1275
		8	E	1579	1450	0.919	80	1276
		9	E	1371	1230	0.897	80	1277
		10	E	1057	964	0.912	80	1278
		11	E	561	540	0.962	80	1279
		12	E	379	365	0.962	80	1280
C2N2	Cyanogen	1	Σg	2589	2330	0.900	81	1281
		2	Σg	906	846	0.934	81	1282
		3	Σu	2385	2158	0.905	81	1283
		4	Πg	558	503	0.901	81	1284
		5	Πu	256	234	0.913	81	1285
CH2CCH2	allene	1	A1	3250	3015	0.928	82	1286
		2	A1	1563	1443	0.923	82	1287
		3	A1	1153	1073	0.931	82	1288
		4	B1	916	865	0.944	82	1289
		5	B2	3247	3007	0.926	82	1290
		6	B2	2143	1957	0.913	82	1291
		7	B2	1503	1398	0.930	82	1292
		8	E	3328	3086	0.927	82	1293
		9	E	1075	999	0.929	82	1294
		10	E	923	841	0.911	82	1295
		11	E	384	355	0.925	82	1296
CH2CO	Ketene	1	A1	3306	3070	0.929	83	1297
		2	A1	2314	2152	0.930	83	1298
		3	A1	1496	1388	0.928	83	1299
		4	A1	1223	1118	0.914	83	1300
		5	B1	650	588	0.904	83	1301
		6	B1	566	528	0.932	83	1302
		7	B2	3407	3166	0.929	83	1303
		8	B2	1054	977	0.926	83	1304
		9	B2	459	433	0.943	83	1305
OCS	Carbonyl sulfide	1	Σ	2214	2062	0.932	84	1306
		2	Σ	905	859	0.949	84	1307
		3	Π	529	520	0.983	84	1308
C3O2	Carbon suboxide	1	Σg	2400	2196	0.915	85	1309
		2	Σg	825	786	0.953	85	1310
		3	Σu	2471	2258	0.914	85	1311
		4	Σu	1745	1573	0.901	85	1312
		5	Πg	630	573	0.910	85	1313
		6	Πu	634	550	0.867	85	1314
		7	Πu	101	61	0.605	85	1315
ClCN	chlorocyanogen	1	Σ	2435	2216	0.910	86	1316
		2	Σ	778	744	0.957	86	1317
		3	Π	392	378	0.964	86	1318
CH3COF	Acetyl fluoride	1	A'	3303	3043	0.921	87	1319
		2	A'	3182	2955	0.929	87	1320
		3	A'	2040	1870	0.916	87	1321
		4	A'	1560	1440	0.923	87	1322
		5	A'	1504	1378	0.916	87	1323
		6	A'	1319	1188	0.901	87	1324
		7	A'	1080	1000	0.926	87	1325
		8	A'	908	826	0.910	87	1326
		9	A'	628	598	0.952	87	1327
		10	A'	428	420	0.981	87	1328
		11	A"	3258	3004	0.922	87	1329
		12	A"	1562	1437	0.920	87	1330
		13	A"	1138	1054	0.926	87	1331
		14	A"	598	567	0.948	87	1332
		15	A"	146	123	0.842	87	1333
CH2CHCHClCH3	1-Butene, 3-chloro-	1	?a	3363	3088	0.918	88	1334
		2	?a	3290	3017	0.917	88	1335
		3	?a	3274	3011	0.920	88	1336
		4	?a	3263	2990	0.916	88	1337
		5	?a	3250	2974	0.915	88	1338
		6	?a	3232	2967	0.918	88	1339
		7	?a	3168	2927	0.924	88	1340
		8	?a	1824	1645	0.902	88	1341
		9	?a	1588	1452	0.915	88	1342
		10	?a	1581	1447	0.915	88	1343
		11	?a	1544	1424	0.922	88	1344
		12	?a	1511	1375	0.910	88	1345
		13	?a	1415	1297	0.917	88	1346
		14	?a	1390	1283	0.923	88	1347
		15	?a	1358	1233	0.908	88	1348
		16	?a	1270	1174	0.925	88	1349
		17	?a	1180	1090	0.924	88	1350
		18	?a	1114	1025	0.920	88	1351
		19	?a	1079	988	0.916	88	1352
		20	?a	1037	966	0.932	88	1353
		21	?a	1019	931	0.914	88	1354
		22	?a	930	864	0.929	88	1355
		23	?a	772	708	0.917	88	1356
		24	?a	686	625	0.912	88	1357
		25	?a	485	456	0.941	88	1358
		26	?a	340	319	0.938	88	1359
		27	?a	322	305	0.948	88	1360
		28	?a	301	283	0.941	88	1361
		29	?a	270	245	0.906	88	1362
		30	?a	102	92	0.905	88	1363
C5H8	1,4-Pentadiene	1	A	3354	3080	0.918	89	1364
		2	A	3278	3012	0.919	89	1365
		3	A	3264	3012	0.923	89	1366
		4	A	3146	2900	0.922	89	1367
		5	A	1826	1644	0.901	89	1368
		6	A	1575	1433	0.910	89	1369
		7	A	1533	1413	0.922	89	1370
		8	A	1391	1295	0.931	89	1371
		9	A	1333	1263	0.947	89	1372
		10	A	1148	1120	0.976	89	1373
		11	A	1083	995	0.919	89	1374
		12	A	1005	918	0.913	89	1375
		13	A	965	876	0.908	89	1376
		14	A	713	562	0.788	89	1377
		15	A	390	421	1.080	89	1378
		16	A	312	137	0.439	89	1379
		17	A	92	102	1.111	89	1380
		18	B	3354	3080	0.918	89	1381
		19	B	3276	3012	0.919	89	1382
		20	B	3264	3012	0.923	89	1383
		21	B	3190	2982	0.935	89	1384
		22	B	1816	1640	0.903	89	1385
		23	B	1540	1413	0.917	89	1386
		24	B	1408	1314	0.933	89	1387
		25	B	1378	1280	0.929	89	1388
		26	B	1240	1060	0.855	89	1389
		27	B	1086	995	0.916	89	1390
		28	B	1024	995	0.972	89	1391
		29	B	1004	920	0.916	89	1392
		30	B	947	760	0.802	89	1393
		31	B	643	721	1.122	89	1394
		32	B	472	421	0.892	89	1395
		33	B	102	331	3.231	89	1396
CH3F	Methyl fluoride	1	A1	3137	2930	0.934	90	1397
		2	A1	1571	1464	0.932	90	1398
		3	A1	1137	1049	0.923	90	1399
		4	E	3226	3006	0.932	90	1400
		5	E	1575	1467	0.931	90	1401
		6	E	1241	1182	0.953	90	1402
CH3PH2	Methyl phosphine	1	A'	3231	3000	0.928	91	1403
		2	A'	3138	2938	0.936	91	1404
		3	A'	2489	2297	0.923	91	1405
		4	A'	1550	1450	0.935	91	1406
		5	A'	1427	1238	0.867	91	1407
		6	A'	1166	1086	0.932	91	1408
		7	A'	1055	977	0.926	91	1409
		8	A'	776	740	0.953	91	1410
		9	A'	721	677	0.939	91	1411
		10	A"	3221	2992	0.929	91	1412
		11	A"	2495	2312	0.927	91	1413
		12	A"	1554	1450	0.933	91	1414
		13	A"	1087	1017	0.935	91	1415
		15	A"	241	207	0.859	91	1416
C5H8	1,2-Butadiene, 3-methyl-	1	A1	3259	2987	0.916	92	1417
		2	A1	3257	2941	0.903	92	1418
		3	A1	3150	2916	0.926	92	1419
		4	A1	2181	1996	0.915	92	1420
		5	A1	1609	1470	0.914	92	1421
		6	A1	1567	1438	0.918	92	1422
		7	A1	1514	1369	0.905	92	1423
		8	A1	1397	1286	0.921	92	1424
		9	A1	1086	973	0.896	92	1425
		10	A1	775	726	0.937	92	1426
		11	A1	355	349	0.983	92	1427
		12	A2	3208	2941	0.917	92	1428
		13	A2	1569	1470	0.937	92	1429
		14	A2	1061	985	0.928	92	1430
		15	A2	649	617	0.951	92	1431
		17	B1	3336	3051	0.915	92	1432
		18	B1	3210	2941	0.916	92	1433
		19	B1	1584	1470	0.928	92	1434
		20	B1	1169	1068	0.914	92	1435
		21	B1	1090	1004	0.921	92	1436
		22	B1	480	443	0.923	92	1437
		23	B1	279	187	0.670	92	1438
		25	B2	3256	2941	0.903	92	1439
		26	B2	3146	2916	0.927	92	1440
		27	B2	1581	1470	0.930	92	1441
		28	B2	1499	1369	0.913	92	1442
		29	B2	1299	1191	0.917	92	1443
		30	B2	1028	968	0.942	92	1444
		31	B2	946	848	0.896	92	1445
		32	B2	635	554	0.872	92	1446
		33	B2	194	187	0.962	92	1447
CH3SSCH3	Disulfide, dimethyl	1	A	3277	2990	0.912	93	1448
		2	A	3261	2983	0.915	93	1449
		3	A	3172	2913	0.918	93	1450
		4	A	1568	1426	0.910	93	1451
		5	A	1556	1419	0.912	93	1452
		6	A	1468	1311	0.893	93	1453
		7	A	1053	955	0.907	93	1454
		8	A	1049	949	0.904	93	1455
		9	A	768	694	0.904	93	1456
		10	A	545	509	0.934	93	1457
		11	A	247	240	0.970	93	1458
		12	A	162	134	0.828	93	1459
		13	A	100	117	1.173	93	1460
		14	B	3276	2990	0.913	93	1461
		15	B	3260	2983	0.915	93	1462
		16	B	3169	2915	0.920	93	1463
		17	B	1572	1430	0.910	93	1464
		18	B	1549	1415	0.913	93	1465
		19	B	1461	1303	0.892	93	1466
		20	B	1055	955	0.905	93	1467
		21	B	1044	949	0.909	93	1468
		22	B	762	691	0.906	93	1469
		23	B	278	274	0.984	93	1470
		24	B	172	134	0.777	93	1471
CO	Carbon monoxide	1	Σ	2295	2170	0.945	94	1472
		1	Σ	2295	1743	0.760	94	1473
C3H7N	Cyclopropylamine	1	A'	3610	3348	0.927	95	1474
		2	A'	3355	3100	0.924	95	1475
		3	A'	3265	3032	0.929	95	1476
		4	A'	3202	2975	0.929	95	1477
		5	A'	1766	1617	0.916	95	1478
		6	A'	1612	1456	0.903	95	1479
		7	A'	1505	1374	0.913	95	1480
		8	A'	1316	1214	0.923	95	1481
		9	A'	1250	1168	0.935	95	1482
		10	A'	1145	1150	1.004	95	1483
		11	A'	1076	1020	0.948	95	1484
		12	A'	927	989	1.066	95	1485
		13	A'	870	805	0.925	95	1486
		14	A'	820	762	0.930	95	1487
		15	A'	429	408	0.950	95	1488
		16	A"	3697	3412	0.923	95	1489
		17	A"	3343	3100	0.927	95	1490
		18	A"	3256	3023	0.928	95	1491
		19	A"	1544	1424	0.922	95	1492
		20	A"	1346	1104	0.820	95	1493
		21	A"	1269	1045	0.824	95	1494
		22	A"	1207	1026	0.850	95	1495
		23	A"	1154	940	0.815	95	1496
		24	A"	972	884	0.909	95	1497
		25	A"	896	830	0.926	95	1498
		26	A"	420	396	0.943	95	1499
		27	A"	299	254	0.849	95	1500
C4H6	Cyclobutene	1	A1	3330	3060	0.919	96	1501
		2	A1	3166	2935	0.927	96	1502
		3	A1	1739	1570	0.903	96	1503
		4	A1	1590	1450	0.912	96	1504
		5	A1	1309	1276	0.974	96	1505
		6	A1	1198	1186	0.990	96	1506
		7	A1	1059	1113	1.051	96	1507
		8	A1	953	886	0.929	96	1508
		9	A2	3203	2955	0.922	96	1509
		10	A2	1239	1276	1.029	96	1510
		11	A2	1102	1081	0.981	96	1511
		12	A2	971	850	0.876	96	1512
		13	A2	322	325	1.009	96	1513
		14	B1	3218	2955	0.918	96	1514
		15	B1	1163	1074	0.923	96	1515
		16	B1	921	846	0.919	96	1516
		17	B1	688	635	0.922	96	1517
		18	B2	3297	3047	0.924	96	1518
		19	B2	3158	2916	0.923	96	1519
		20	B2	1565	1427	0.912	96	1520
		21	B2	1404	1294	0.922	96	1521
		22	B2	1310	1214	0.926	96	1522
		23	B2	956	888	0.929	96	1523
		24	B2	895	740	0.827	96	1524
H2CS	Thioformaldehyde	1	A1	3189	2971	0.932	97	1525
		2	A1	1585	1456	0.918	97	1526
		3	A1	1151	1059	0.921	97	1527
		4	B1	1064	990	0.930	97	1528
		5	B2	3278	3025	0.923	97	1529
		6	B2	1063	991	0.932	97	1530
CH3SiH3	methyl silane	1	A1	3120	2898	0.929	98	1531
		2	A1	2301	2166	0.941	98	1532
		3	A1	1392	1260	0.905	98	1533
		4	A1	981	940	0.958	98	1534
		5	A1	718	700	0.975	98	1535
		6	A2	198	187	0.944	98	1536
		7	E	3205	2982	0.931	98	1537
		8	E	2303	2169	0.942	98	1538
		9	E	1537	1403	0.913	98	1539
		10	E	992	980	0.988	98	1540
		11	E	939	868	0.925	98	1541
		12	E	540	540	0.999	98	1542
BeO	beryllium oxide	1	Σ	1614	1457	0.903	99	1543
MgO	magnesium oxide	1	Σ	841	785	0.934	100	1544
NaOH	sodium hydroxide	1	Σ	3955	3637	0.920	101	1545
		2	Σ	614	540	0.879	101	1546
		3	Π	177	300	1.691	101	1547
H2	Hydrogen diatomic	1	Σg	4381	4401	1.005	102	1548
Si2H6	disilane	1	A1g	2294	2152	0.938	103	1549
		2	A1g	964	909	0.943	103	1550
		3	A1g	458	434	0.948	103	1551
		4	A1u	134	131	0.976	103	1552
		5	A2u	2281	2154	0.944	103	1553
		6	A2u	887	844	0.950	103	1554
		7	Eg	2295	2155	0.939	103	1555
		8	Eg	967	929	0.961	103	1556
		9	Eg	663	625	0.944	103	1557
		10	Eu	2303	2179	0.946	103	1558
		11	Eu	982	940	0.957	103	1559
		12	Eu	388	379	0.977	103	1560
CH3OCH2CN	Methoxyacetonitrile	1	A	3288	3018	0.918	104	1561
		2	A	3252	2945	0.905	104	1562
		3	A	3215	2922	0.909	104	1563
		4	A	3155	2245	0.712	104	1564
		5	A	3143	1472	0.468	104	1565
		6	A	2497	1439	0.576	104	1566
		7	A	1605	1431	0.892	104	1567
		8	A	1591	1368	0.860	104	1568
		9	A	1586	1199	0.756	104	1569
		10	A	1571	1127	0.718	104	1570
		11	A	1476	925	0.627	104	1571
		12	A	1388	890	0.641	104	1572
		13	A	1306	586	0.449	104	1573
		14	A	1254	404	0.322	104	1574
		15	A	1241	243	0.196	104	1575
		16	A	1100	2985	2.714	104	1576
		17	A	1015	2958	2.916	104	1577
		18	A	950	1452	1.528	104	1578
		19	A	628	1287	2.049	104	1579
		20	A	414	1161	2.805	104	1580
		21	A	381	1016	2.668	104	1581
		22	A	270	347	1.284	104	1582
		23	A	183	170	0.927	104	1583
		24	A	121	113	0.935	104	1584
CH2NH	Methanimine	1	A'	3519	3263	0.927	105	1585
		2	A'	3254	3024	0.929	105	1586
		3	A'	3151	2914	0.925	105	1587
		4	A'	1788	1638	0.917	105	1588
		5	A'	1555	1452	0.934	105	1589
		6	A'	1436	1344	0.936	105	1590
		7	A'	1114	1058	0.950	105	1591
		8	A"	1209	1127	0.932	105	1592
		9	A"	1129	1061	0.940	105	1593
CN	Cyano radical	1	Σ	2607	2069	0.794	106	1594
CF2	Difluoromethylene	1	A'	1328	1225	0.922	107	1595
		1	A1	1206	1225	1.016	107	1596
		2	A'	1231	667	0.542	107	1597
		2	A1	524	667	1.273	107	1598
		3	A'	690	1114	1.615	107	1599
		3	B2	1408	1114	0.791	107	1600
CF3	Trifluoromethyl radical	1	A1	1167	1089	0.933	108	1601
		2	A1	727	701	0.965	108	1602
		3	E	1382	1260	0.912	108	1603
		4	E	523	509	0.973	108	1604
C4H9N	Cyclobutylamine	1	A'	3612	3345	0.926	109	1605
		2	A'	3265	2975	0.911	109	1606
		3	A'	3232	2950	0.913	109	1607
		4	A'	3202	2918	0.911	109	1608
		5	A'	3183	2905	0.913	109	1609
		6	A'	3113	2887	0.927	109	1610
		7	A'	1769	1614	0.912	109	1611
		8	A'	1608	1467	0.913	109	1612
		9	A'	1575	1443	0.916	109	1613
		10	A'	1483	1390	0.937	109	1614
		11	A'	1387	1291	0.931	109	1615
		12	A'	1315	1237	0.941	109	1616
		13	A'	1240	1137	0.917	109	1617
		14	A'	1154	1120	0.971	109	1618
		15	A'	1026	1050	1.023	109	1619
		16	A'	956	965	1.010	109	1620
		17	A'	942	788	0.837	109	1621
		18	A'	880	752	0.854	109	1622
		19	A'	710	606	0.854	109	1623
		20	A'	426	448	1.051	109	1624
		21	A'	186	174	0.936	109	1625
		22	A"	3700	3411	0.922	109	1626
		23	A"	3236	2970	0.918	109	1627
		24	A"	3179	2957	0.930	109	1628
		25	A"	1571	1452	0.924	109	1629
		26	A"	1439	1213	0.843	109	1630
		27	A"	1359	1185	0.872	109	1631
		28	A"	1342	1168	0.870	109	1632
		29	A"	1296	1036	0.799	109	1633
		30	A"	1237			109	1634
		31	A"	1093	925	0.847	109	1635
		32	A"	1003	912	0.909	109	1636
		33	A"	981	883	0.900	109	1637
		34	A"	820	788	0.961	109	1638
		35	A"	410	354	0.864	109	1639
		36	A"	306	240	0.784	109	1640
SF6	Sulfur Hexafluoride	1	A1g	818	774	0.946	110	1641
		2	Eg	716	642	0.896	110	1642
		3	T1u	1068	948	0.887	110	1643
		4	T1u	616	616	0.998	110	1644
		5	T2g	523	525	1.003	110	1645
		6	T2u	352	347	0.986	110	1646
HCO	Formyl radical	1	A'	2787	2434	0.873	111	1647
		2	A'	2064	1868	0.905	111	1648
		3	A'	1166	1081	0.927	111	1649
ClNO	Nitrosyl chloride	1	A'	1969	1800	0.914	112	1650
		2	A'	656	596	0.908	112	1651
		3	A'	348	332	0.953	112	1652
C3H3	Propargyl radical	1	A1	3580	3322	0.928	113	1653
		6	B1	641	687	1.072	113	1654
		7	B1	546	490	0.897	113	1655
CS	carbon monosulfide	1	Σ	1385	1285	0.928	114	1656
HO2	Hydroperoxy radical	1	A'	3730	3436	0.921	115	1657
		2	A'	1525	1392	0.913	115	1658
		3	A'	1214	1098	0.904	115	1659
CH	Methylidyne	1	Σ	2856	2861	1.002	116	1660
		1	Σ	3207	2861	0.892	116	1661
		1	Σ	2856	3145	1.101	116	1662
		1	Σ	3207	3145	0.981	116	1663
		1	Σ	2856	2931	1.026	116	1664
		1	Σ	3207	2931	0.914	116	1665
OH	Hydroxyl radical	1	Σ	3715	3738	1.006	117	1666
NF2	Difluoroamino radical	1	A1	1192	1075	0.902	118	1667
		2	A1	605	573	0.948	118	1668
		3	B2	1096	942	0.860	118	1669
CF	Fluoromethylidyne	1	Σ	1359	1308	0.962	119	1670
CCl	carbon monochloride	1	Σ	886	877	0.989	120	1671
SiH2Cl2	dichlorosilane	1	A1	2386	2224	0.932	121	1672
		2	A1	1001	954	0.954	121	1673
		3	A1	549	527	0.960	121	1674
		4	A1	195	188	0.964	121	1675
		5	A2	750	710	0.946	121	1676
		6	B1	2401	2237	0.932	121	1677
		7	B1	626	602	0.961	121	1678
		8	B2	931	876	0.941	121	1679
		9	B2	617	590	0.957	121	1680
CHOCHCHCH3	2-Butenal	1	A'	3307	3058	0.925	122	1681
		2	A'	3263	2995	0.918	122	1682
		3	A'	3248	2963	0.912	122	1683
		4	A'	3157	2938	0.931	122	1684
		5	A'	3066	2805	0.915	122	1685
		6	A'	1924	1720	0.894	122	1686
		7	A'	1830	1649	0.901	122	1687
		8	A'	1581	1455	0.920	122	1688
		9	A'	1515	1391	0.918	122	1689
		10	A'	1505	1375	0.914	122	1690
		11	A'	1405	1304	0.928	122	1691
		12	A'	1355	1253	0.925	122	1692
		13	A'	1234	1147	0.929	122	1693
		14	A'	1153	1074	0.931	122	1694
		15	A'	997	973	0.976	122	1695
		16	A'	567	539	0.950	122	1696
		17	A'	481	464	0.965	122	1697
		18	A'	218	230	1.055	122	1698
		19	A"	3221	2980	0.925	122	1699
		20	A"	1572	1455	0.925	122	1700
		21	A"	1145	1042	0.910	122	1701
		22	A"	1086	973	0.896	122	1702
		23	A"	1060	928	0.876	122	1703
		24	A"	828	780	0.942	122	1704
		25	A"	297	295	0.995	122	1705
		26	A"	202	173	0.858	122	1706
		27	A"	129	122	0.943	122	1707
C4H5N	Cyclopropanecarbonitrile	1	A'	3374	3120	0.925	123	1708
		2	A'	3312	3052	0.922	123	1709
		3	A'	3282	3044	0.928	123	1710
		4	A'	2491	2264	0.909	123	1711
		5	A'	1611	1468	0.911	123	1712
		6	A'	1475	1344	0.911	123	1713
		7	A'	1293	1195	0.924	123	1714
		8	A'	1206	1125	0.933	123	1715
		9	A'	1160	1049	0.904	123	1716
		10	A'	1026	941	0.917	123	1717
		11	A'	858	808	0.942	123	1718
		12	A'	800	736	0.920	123	1719
		13	A'	557	527	0.947	123	1720
		14	A'	223	222	0.997	123	1721
		15	A"	3362	3094	0.920	123	1722
		16	A"	3275	3040	0.928	123	1723
		17	A"	1560	1442	0.924	123	1724
		18	A"	1273	1180	0.927	123	1725
		19	A"	1194	1070	0.896	123	1726
		20	A"	1173	1088	0.927	123	1727
		21	A"	997	880	0.883	123	1728
		22	A"	886	821	0.927	123	1729
		23	A"	577	543	0.941	123	1730
		24	A"	226	222	0.982	123	1731
C4H6	Methylenecyclopropane	1	A1	3257	3010	0.924	124	1732
		2	A1	3237	3002	0.927	124	1733
		3	A1	1951	1743	0.894	124	1734
		4	A1	1576	1437	0.912	124	1735
		5	A1	1525	1410	0.925	124	1736
		6	A1	1140	1036	0.909	124	1737
		7	A1	1116	1002	0.898	124	1738
		8	A1	793	723	0.911	124	1739
		9	A2	3309	3051	0.922	124	1740
		10	A2	1237	1144	0.925	124	1741
		11	A2	1011	937	0.927	124	1742
		12	A2	652	616	0.945	124	1743
		13	B1	3321	3071	0.925	124	1744
		14	B1	1163	1072	0.922	124	1745
		15	B1	969	889	0.918	124	1746
		16	B1	801	748	0.934	124	1747
		17	B1	309	360	1.167	124	1748
		18	B2	3339	3086	0.924	124	1749
		19	B2	3232	2999	0.928	124	1750
		20	B2	1538	1353	0.880	124	1751
		21	B2	1213	1174	0.968	124	1752
		22	B2	1153	1125	0.976	124	1753
		23	B2	960	792	0.825	124	1754
		24	B2	371	290	0.782	124	1755
HCP	HCP	1	Σ	3450	3217	0.932	125	1756
		2	Σ	1385	1278	0.923	125	1757
		3	Π	744	674	0.907	125	1758
SO2	Sulfur dioxide	1	A1	1257	1151	0.916	126	1759
		2	A1	545	518	0.950	126	1760
		3	B2	1467	1362	0.928	126	1761
SO3	Sulfur trioxide	1	A1'	1144	1065	0.931	127	1762
		2	A2"	517	498	0.964	127	1763
		3	E'	1485	1391	0.937	127	1764
		4	E'	546	530	0.972	127	1765
AlCl3	Aluminum trichloride	1	A1'	400	375	0.938	128	1766
		2	A2"	211	183	0.867	128	1767
		3	E'	648	595	0.918	128	1768
		4	E'	155	150	0.968	128	1769
LiCl	lithium chloride	1	Σ	638	643	1.008	129	1770
LiH	Lithium Hydride	1	Σ	1348	1405	1.042	130	1771
ClFO3	Perchloryl fluoride	1	A1	1116	1061	0.951	131	1772
		2	A1	828	715	0.864	131	1773
		3	A1	573	549	0.958	131	1774
		4	E	1361	1315	0.966	131	1775
		5	E	601	589	0.981	131	1776
		6	E	403	405	1.004	131	1777
SiO2	silicon dioxide	2	Σu	1532	1416	0.924	132	1778
		3	Πu	299	273	0.912	132	1779
BF3	Borane, trifluoro-	1	A1'	917	888	0.969	133	1780
		2	A2"	718	691	0.962	133	1781
		3	E'	1538	1449	0.942	133	1782
		4	E'	493	480	0.973	133	1783
NaH	sodium hydride	1	Σ	1138	1172	1.030	134	1784
HCl	Hydrogen chloride	1	Σ	3025	2991	0.989	135	1785
NaCl	Sodium Chloride	1	Σ	370	365	0.986	136	1786
HF	Hydrogen fluoride	1	Σ	4080	4138	1.014	137	1787
NH3	Ammonia	1	A1	3514	3337	0.950	138	1788
		2	A1	1181	950	0.804	138	1789
		3	E	3651	3444	0.943	138	1790
		4	E	1765	1627	0.922	138	1791
H2SO4	Sulfuric acid	1	A	3891	3563	0.916	139	1792
		2	A	1284	1216	0.947	139	1793
		3	A	1249	1136	0.910	139	1794
		4	A	892	831	0.932	139	1795
		5	A	574	548	0.955	139	1796
		6	A	453	422	0.931	139	1797
		7	A	382	379	0.990	139	1798
		8	A	253	224	0.884	139	1799
		9	B	3885	3567	0.918	139	1800
		10	B	1547	1452	0.939	139	1801
		11	B	1264	1157	0.915	139	1802
		12	B	954	882	0.924	139	1803
		13	B	575	558	0.971	139	1804
		14	B	512	506	0.988	139	1805
		15	B	333	288	0.865	139	1806
NaF	sodium fluoride	1	Σ	589	536	0.910	140	1807
MgH2	magnesium dihydride	2	Σu	1598	1572	0.983	141	1808
		3	Πu	449	440	0.978	141	1809
HNO3	Nitric acid	1	A'	3848	3550	0.923	142	1810
		2	A'	1934	1708	0.883	142	1811
		3	A'	1510	1331	0.881	142	1812
		4	A'	1444	1325	0.917	142	1813
		5	A'	1050	879	0.837	142	1814
		6	A'	731	647	0.884	142	1815
		7	A'	637	579	0.909	142	1816
		8	A"	836	762	0.912	142	1817
		9	A"	526	456	0.867	142	1818
PCl3	Phosphorus trichloride	1	A1	541	504	0.932	143	1819
		2	A1	278	252	0.907	143	1820
		3	E	543	482	0.888	143	1821
		4	E	198	198	1.001	143	1822
H2O2	Hydrogen peroxide	1	A	3853	3599	0.934	144	1823
		2	A	1527	1402	0.918	144	1824
		3	A	1021	877	0.859	144	1825
		4	A	370	371	1.003	144	1826
		5	B	3852	3608	0.937	144	1827
		6	B	1392	1266	0.910	144	1828
N2	Nitrogen diatomic	1	Σg	2517	2359	0.937	145	1829
H2O	Water	1	A1	3822	3657	0.957	146	1830
		2	A1	1757	1595	0.908	146	1831
		3	B2	3942	3756	0.953	146	1832
F2	Fluorine diatomic	1	Σg	1069	917	0.857	147	1833
Cl2	Chlorine diatomic	1	Σg	553	560	1.012	148	1834
H2S	Hydrogen sulfide	1	A1	2766	2615	0.945	149	1835
		2	A1	1278	1183	0.926	149	1836
		3	B2	2785	2626	0.943	149	1837
F2O	Difluorine monoxide	1	A1	1081	928	0.859	150	1838
		2	A1	511	461	0.903	150	1839
		3	B2	1048	831	0.793	150	1840
NF3	Nitrogen trifluoride	1	A1	1158	1032	0.891	151	1841
		2	A1	707	647	0.915	151	1842
		3	E	1105	907	0.821	151	1843
		4	E	534	492	0.921	151	1844
PF3	Phosphorus trifluoride	1	A1	947	892	0.942	152	1845
		2	A1	489	487	0.996	152	1846
		3	E	930	860	0.925	152	1847
		4	E	343	344	1.003	152	1848
SiF4	Silicon tetrafluoride	1	A1	827	800	0.967	153	1849
		2	E	267	268	1.003	153	1850
		3	T2	1086	1032	0.951	153	1851
		4	T2	396	389	0.983	153	1852
AlH3	aluminum trihydride	1	A1'	1945	1900	0.977	154	1853
		2	A2"	714	698	0.978	154	1854
		3	E'	1960	1883	0.961	154	1855
		4	E'	797	783	0.983	154	1856
BeH2	beryllium dihydride	2	Σu	2278	2159	0.948	155	1857
		3	Πu	723	698	0.965	155	1858
HSO3F	Fluorosulfonic acid	1	A	3876	3602	0.929	156	1859
		2	A	1561	1486	0.952	156	1860
		3	A	1309	1243	0.949	156	1861
		4	A	1256	1150	0.916	156	1862
		5	A	961	896	0.932	156	1863
		6	A	898	823	0.917	156	1864
		7	A	572	562	0.983	156	1865
		8	A	560	551	0.984	156	1866
		9	A	529	518	0.980	156	1867
		10	A	428	409	0.955	156	1868
		11	A	381	390	1.025	156	1869
		12	A	291	266	0.913	156	1870
LiF	lithium fluoride	1	Σ	1014	911	0.898	157	1871
FNO	Nitrosyl fluoride	1	A'	1976	1844	0.933	158	1872
		2	A'	905	766	0.846	158	1873
		3	A'	642	520	0.810	158	1874
ClF	Chlorine monofluoride	1	Σ	832	783	0.942	159	1875
ClF3	Chlorine trifluoride	1	A1	862	752	0.873	160	1876
		2	A1	619	529	0.854	160	1877
		3	A1	372	328	0.883	160	1878
		4	B1	347	328	0.946	160	1879
		5	B2	816	702	0.861	160	1880
		6	B2	472	442	0.936	160	1881
HOCl	hypochlorous acid	1	A'	3836	3609	0.941	161	1882
		2	A'	1357	1239	0.913	161	1883
		3	A'	785	724	0.923	161	1884
Cl2O	Dichlorine monoxide	1	A1	708	639	0.902	162	1885
		2	A1	320	296	0.925	162	1886
		3	B2	809	686	0.848	162	1887
SO2Cl2	Sulfuryl chloride	1	A1	1260	1205	0.957	163	1888
		2	A1	605	577	0.953	163	1889
		3	A1	434	408	0.940	163	1890
		4	A1	223	218	0.977	163	1891
		5	A2	288	282	0.980	163	1892
		6	B1	648	586	0.904	163	1893
		7	B1	411	388	0.943	163	1894
		8	B2	1511	1434	0.949	163	1895
		9	B2	381	362	0.949	163	1896
PH3	Phosphine	1	A1	2472	2323	0.940	164	1897
		2	A1	1072	992	0.926	164	1898
		3	E	2482	2328	0.938	164	1899
		4	E	1168	1118	0.958	164	1900
SiH4	Silane	1	A1	2290	2187	0.955	165	1901
		2	E	989	975	0.985	165	1902
		3	T2	2303	2191	0.951	165	1903
		4	T2	941	914	0.971	165	1904
N2O	Nitrous oxide	1	Σ	2469	2224	0.901	166	1905
		2	Σ	1393	1285	0.922	166	1906
		3	Π	636	589	0.927	166	1907
SiHCl3	Trichlorosilane	1	A1	2435	2261	0.929	167	1908
		2	A1	517	499	0.965	167	1909
		3	A1	265	254	0.958	167	1910
		4	E	859	811	0.944	167	1911
		5	E	633	600	0.948	167	1912
		6	E	183	176	0.962	167	1913
Cl3PO	Phosphoryl chloride	1	A1	1386	1322	0.954	168	1914
		2	A1	516	481	0.933	168	1915
		3	A1	287	266	0.926	168	1916
		4	E	643	590	0.917	168	1917
		5	E	355	333	0.938	168	1918
		6	E	199	187	0.939	168	1919
SiCl4	Silane, tetrachloro-	1	A1	441	424	0.960	169	1920
		2	E	155	150	0.969	169	1921
		3	T2	654	621	0.949	169	1922
		4	T2	233	221	0.948	169	1923
OClO	Chlorine dioxide	1	A1	1021	946	0.926	170	1924
		2	A1	465	448	0.962	170	1925
		3	B2	1204	1110	0.922	170	1926
SiO	Silicon monoxide	1	Σ	1318	1242	0.942	171	1927
BCl3	Borane, trichloro-	1	A1'	499	471	0.943	172	1928
		2	A2"	483	460	0.953	172	1929
		3	E'	1016	956	0.941	172	1930
		4	E'	274	243	0.887	172	1931
BHCl2	Borane, dichloro-	1	A1	2810	2617	0.931	173	1932
		2	A1	772	740	0.958	173	1933
		4	B1	830	784	0.945	173	1934
		5	B2	1174	1089	0.927	173	1935
		6	B2	953	892	0.936	173	1936
SiF	silicon monofluoride	1	Σ	899	857	0.954	174	1937
MgS	magnesium sulfide	1	Σ	531	529	0.996	175	1938
SiN	Silicon nitride	1	Σ	1319	1151	0.873	176	1939
C2	Carbon diatomic	1	Σg	1958	1855	0.947	177	1940
		1	Σg	1749	1855	1.061	177	1941
LiO	lithium oxide	1	Σ	860	815	0.947	178	1942
P2	Phosphorus diatomic	1	Σg	840	781	0.930	179	1943
P4	Phosphorus tetramer	1	A1	669	601	0.897	180	1944
		2	E	393	361	0.919	180	1945
		3	T2	506	467	0.923	180	1946
BS	boron sulfide	1	Σ	1248	1180	0.946	181	1947
AlS	Aluminum sulfide	1	Σ	640	617	0.964	182	1948
CP	Carbon monophosphide	1	Σ	1157	1240	1.071	183	1949
NaO	sodium monoxide	1	Σ	504	492	0.977	184	1950
SiS	silicon monosulfide	1	Σ	797	750	0.941	185	1951
BO	boron monoxide	1	Σ	2020	1885	0.933	186	1952
Si2	Silicon diatomic	1	Σg	574	511	0.890	187	1953
		1	Σg	623	511	0.820	187	1954
BH3	boron trihydride	2	A2"	1174	1148	0.977	188	1955
		3	E'	2758	2602	0.943	188	1956
		4	E'	1236	1197	0.968	188	1957
ClNO2	Nitryl chloride	1	A1	1453	1267	0.872	189	1958
		2	A1	867	793	0.914	189	1959
		3	A1	464	364	0.784	189	1960
		4	B1	728	652	0.895	189	1961
		5	B2	1894	1684	0.889	189	1962
		6	B2	461	408	0.886	189	1963
HCF	Fluoromethylene	1	A'	2885	2643	0.916	190	1964
		1	A'	3247	2643	0.814	190	1965
		2	A'	1493	1403	0.940	190	1966
		2	A'	1320	1403	1.063	190	1967
		3	A'	1279	1189	0.930	190	1968
		3	A'	1170	1189	1.017	190	1969
H2S2	HSSH	1	A	2770	2556	0.923	191	1970
		2	A	959	882	0.919	191	1971
		3	A	542	515	0.950	191	1972
		4	A	447	417	0.934	191	1973
		5	B	2769	2559	0.924	191	1974
		6	B	960	878	0.915	191	1975
SiH3Cl	chlorosilane	1	A1	2339	2201	0.941	192	1976
		2	A1	996	949	0.952	192	1977
		3	A1	570	551	0.967	192	1978
		4	E	2353	2195	0.933	192	1979
		5	E	986	954	0.968	192	1980
		6	E	687	664	0.966	192	1981
F3PO	Phosphoryl fluoride	1	A1	1495	1417	0.948	193	1982
		2	A1	913	873	0.957	193	1983
		3	A1	483	472	0.977	193	1984
		4	E	1048	991	0.946	193	1985
		5	E	483	482	0.999	193	1986
		6	E	332	336	1.011	193	1987
AlFCl2	Aluminum dichloride fluoride	1	A1	940	850	0.904	194	1988
		2	A1	455	450	0.989	194	1989
		3	A1	160	150	0.935	194	1990
		4	B1	243	220	0.906	194	1991
		5	B2	658	610	0.927	194	1992
		6	B2	215	200	0.932	194	1993
SiH3F	monofluorosilane	1	A1	2346	2206	0.940	195	1994
		2	A1	1063	990	0.931	195	1995
		3	A1	912	872	0.956	195	1996
		4	E	2352	2196	0.934	195	1997
		5	E	995	956	0.960	195	1998
		6	E	765	728	0.952	195	1999
SiCl2	Dichlorosilylene	1	A1	545	522	0.957	196	2000
		2	A1	213	201	0.943	196	2001
		3	B2	541	509	0.941	196	2002
AlCl	Aluminum monochloride	1	Σ	497	482	0.969	197	2003
AlF	Aluminum monofluoride	1	Σ	851	802	0.942	198	2004
BeF	Beryllium monofluoride	1	Σ	1298	1247	0.961	199	2005
BeH	beryllium monohydride	1	Σ	2079	2061	0.991	200	2006
BeS	beryllium sulfide	1	Σ	1055	998	0.946	201	2007
BHF2	Difluoroborane	1	A1	2825	2621	0.928	202	2008
		2	A1	1205	1164	0.966	202	2009
		3	A1	552	542	0.981	202	2010
		4	B1	981	924	0.941	202	2011
		5	B2	1503	1402	0.933	202	2012
PH2	Phosphino radical	1	A1	2430	2310	0.950	203	2013
		2	A1	1166	1102	0.945	203	2014
SiH3	silyl	1	A1	2260	2136	0.945	204	2015
		2	A1	785	728	0.928	204	2016
		3	E	2297	2185	0.951	204	2017
		4	E	953	922	0.967	204	2018
BH	Boron monohydride	1	Σ	2381	2367	0.994	205	2019
B2O2	Diboron dioxide	1	Σg	2237	2060	0.921	206	2020
		2	Σg	632	585	0.925	206	2021
		3	Σu	2048	1898	0.926	206	2022
		4	Πg	515	410	0.796	206	2023
		5	Πu	223	213	0.957	206	2024
NH2	Amino radical	1	A1	3395	3219	0.948	207	2025
		2	A1	1637	1497	0.915	207	2026
		3	B2	3500	3301	0.943	207	2027
NH	Imidogen	1	Σ	3287	3283	0.999	208	2028
		1	Σ	3360	3283	0.977	208	2029
		1	Σ	3287	3314	1.008	208	2030
		1	Σ	3360	3314	0.986	208	2031
SiH	Silylidyne	1	Σ	2060	2043	0.991	209	2032
N2F2	Dinitrogen difluoride, (E)-	1	Ag	1788	1523	0.852	210	2033
		2	Ag	1187	1018	0.858	210	2034
		3	Ag	664	603	0.908	210	2035
		4	Au	397	364	0.916	210	2036
		5	Bu	1142	991	0.868	210	2037
		6	Bu	455	423	0.930	210	2038
BeCl	beryllium chloride	1	Σ	882	847	0.960	211	2039
AlF2Cl	Aluminum chloride difluoride	1	A1	876	820	0.936	212	2040
		2	A1	529	500	0.945	212	2041
		3	A1	252	250	0.993	212	2042
		4	B1	276	260	0.942	212	2043
		5	B2	1006	900	0.895	212	2044
		6	B2	196	200	1.021	212	2045
HPO	HPO	1	A'	2289	2095	0.915	213	2046
		2	A'	1257	1188	0.945	213	2047
		3	A'	1060	986	0.930	213	2048
SiH2	silicon dihydride	1	A1	2106	1996	0.948	214	2049
		1	A1	2235	1996	0.893	214	2050
		2	A1	1044	999	0.957	214	2051
		2	A1	903	999	1.106	214	2052
		3	B2	2109	1993	0.945	214	2053
		3	B2	2294	1993	0.869	214	2054
SO	Sulfur monoxide	1	Σ	1209	1151	0.952	215	2055
		1	Σ	1171	1151	0.983	215	2056
SH	Mercapto radical	1	Σ	2722	2696	0.991	216	2057
SiCl	Clorosilylidyne	1	Σ	545	536	0.983	217	2058
NF	nitrogen fluoride	1	Σ	1199	1141	0.952	218	2059
		1	Σ	1284	1141	0.889	218	2060
PH	phosphorus monohydride	1	Σ	2374	2364	0.996	219	2061
		1	Σ	2421	2364	0.976	219	2062
		1	Σ	2374	2415	1.017	219	2063
		1	Σ	2421	2415	0.997	219	2064
		1	Σ	2374	2403	1.012	219	2065
		1	Σ	2421	2403	0.992	219	2066
AlH	aluminum monohydride	1	Σ	1701	1682	0.989	220	2067
HOF	Hypofluorous acid	1	A'	3823	3537	0.925	221	2068
		2	A'	1470	1393	0.948	221	2069
		3	A'	1052	886	0.842	221	2070
HNO	Nitrosyl hydride	1	A'	3081	2684	0.871	222	2071
		2	A'	1759	1565	0.890	222	2072
		3	A'	1634	1501	0.918	222	2073
MgH	magnesium monohydride	1	Σ	1451	1493	1.029	223	2074
Li2	Lithium diatomic	1	Σg	346	351	1.016	224	2075
BH2	boron dihydride	2	A1	1059	954	0.901	225	2076
AlH2	aluminum dihydride	1	A1	1859	1770	0.952	226	2077
		2	A1	772	760	0.984	226	2078
		3	B2	1898	1807	0.952	226	2079
HBS	hydrogen boron sulfide	1	Σ	2910	2736	0.940	227	2080
		2	Σ	1246	1172	0.941	227	2081
MgF	Magnesium monofluoride	1	Σ	764	712	0.931	228	2082
MgCl	magnesium monochloride	1	Σ	472	462	0.979	229	2083
ClO	Monochlorine monoxide	1	Σ	838	854	1.019	230	2084
SCl	sulfur monochloride	1	Σ	573	575	1.003	231	2085
PF	phosphorus monofluoride	1	Σ	881	847	0.961	232	2086
		1	Σ	902	847	0.939	232	2087
SF	Monosulfur monofluoride	1	Σ	874	838	0.958	233	2088
PCl	phosphorus chloride	1	Σ	551	577	1.046	234	2089
		1	Σ	582	577	0.992	234	2090
PN	Phosphorus mononitride	1	Σ	1443	1337	0.926	235	2091
BCl	boron monochloride	1	Σ	869	840	0.967	236	2092
HBO	Boron hydride oxide	1	Σ	2983	2850	0.955	237	2093
		2	Σ	1934	1826	0.944	237	2094
		3	Π	789	756	0.958	237	2095
BeOH	beryllium hydroxide	2	A'	1291	1246	0.965	238	2096
SSO	Disulfur monoxide	1	A'	1271	1166	0.918	239	2097
		2	A'	749	679	0.906	239	2098
		3	A'	407	380	0.934	239	2099
S2	Sulfur diatomic	1	Σg	756	726	0.960	240	2100
		1	Σg	742	726	0.979	240	2101
Na2	Sodium diatomic	1	Σg	157	159	1.014	241	2102
ClS2	Sulfur chloride	1	A'	626	662	1.057	242	2103
		2	A'	483	450	0.932	242	2104
		3	A'	228	196	0.859	242	2105

How do we calculate the scaling factor?