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

Vibrational frequency scaling factors

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

Scale factor	How many		Source
	Molecules	Vibrations
0.947 ± 0.046	256	2328	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	2992	2782	0.930	1	1
		2	A1	1855	1746	0.941	1	2
		3	A1	1585	1500	0.946	1	3
		4	B1	1207	1167	0.967	1	4
		5	B2	3064	2843	0.928	1	5
		6	B2	1301	1249	0.960	1	6
CCl4	Carbon tetrachloride	1	A1	481	459	0.955	2	7
		2	E	233	217	0.933	2	8
		3	T2	848	776	0.915	2	9
		4	T2	333	314	0.942	2	10
C3H4O2	β–Propiolactone	1	A'	3138	3001	0.956	3	11
		2	A'	3129	2935	0.938	3	12
		3	A'	1997	1882	0.943	3	13
		4	A'	1580	1475	0.933	3	14
		5	A'	1515	1427	0.942	3	15
		6	A'	1395	1319	0.946	3	16
		19	A"	826	790	0.956	3	17
		20	A"	528	490	0.928	3	18
		21	A"	177	113	0.638	3	19
		13	A'	508	513	1.010	3	20
		14	A"	3202	3028	0.946	3	21
		15	A"	3187	3000	0.941	3	22
		16	A"	1233	1184	0.960	3	23
		17	A"	1188	1139	0.959	3	24
		18	A"	1096	1046	0.954	3	25
		7	A'	1274	1199	0.941	3	26
		8	A'	1171	1093	0.934	3	27
		9	A'	1052	1005	0.955	3	28
		10	A'	1009	924	0.916	3	29
		11	A'	929	891	0.959	3	30
		12	A'	773	746	0.965	3	31
HCOOH	Formic acid	1	A'	3729	3570	0.957	4	32
		2	A'	3145	2943	0.936	4	33
		3	A'	1906	1770	0.928	4	34
		4	A'	1453	1387	0.955	4	35
		5	A'	1364	1229	0.901	4	36
		6	A'	1182	1105	0.935	4	37
		7	A'	641	625	0.974	4	38
		8	A"	1078	1033	0.958	4	39
		9	A"	696	638	0.917	4	40
CH3COOH	Acetic acid	1	A'	3740	3583	0.958	5	41
		2	A'	3221	3051	0.947	5	42
		3	A'	3104	2944	0.949	5	43
		4	A'	1921	1788	0.931	5	44
		5	A'	1528	1430	0.936	5	45
		6	A'	1476	1382	0.936	5	46
		13	A"	3180	2996	0.942	5	47
		14	A"	1527	1430	0.937	5	48
		15	A"	1107	1048	0.947	5	49
		16	A"	689	642	0.932	5	50
		17	A"	557	534	0.959	5	51
		18	A"	100	93	0.934	5	52
		7	A'	1404	1264	0.900	5	53
		8	A'	1270	1182	0.931	5	54
		9	A'	1042	989	0.949	5	55
		10	A'	897	847	0.945	5	56
		11	A'	597	657	1.100	5	57
		12	A'	429			5	58
CH3OH	Methyl alcohol	1	A'	3799	3681	0.969	6	59
		2	A'	3177	3000	0.944	6	60
		3	A'	3045	2844	0.934	6	61
		4	A'	1564	1477	0.944	6	62
		5	A'	1531	1455	0.950	6	63
		6	A'	1427	1345	0.943	6	64
		7	A'	1118	1060	0.948	6	65
		8	A'	1091	1033	0.947	6	66
		9	A"	3104	2960	0.954	6	67
		10	A"	1551	1477	0.952	6	68
		11	A"	1201	1165	0.970	6	69
		12	A"	345	200	0.580	6	70
CH3COCH3	Acetone	1	A1	3201	3019	0.943	7	71
		2	A1	3083	2937	0.953	7	72
		3	A1	1873	1731	0.924	7	73
		4	A1	1528	1435	0.939	7	74
		5	A1	1445	1364	0.944	7	75
		6	A1	1118	1066	0.954	7	76
		19	B2	3078	2937	0.954	7	77
		20	B2	1521	1410	0.927	7	78
		21	B2	1453	1364	0.939	7	79
		22	B2	1290	1216	0.942	7	80
		23	B2	933	891	0.955	7	81
		24	B2	545	530	0.973	7	82
		13	B1	3153	2972	0.943	7	83
		14	B1	1539	1454	0.945	7	84
		15	B1	1160	1091	0.941	7	85
		16	B1	495	484	0.977	7	86
		17	B1	143	125	0.877	7	87
		18	B2	3200	3019	0.943	7	88
		7	A1	818	777	0.949	7	89
		8	A1	385	385	1.000	7	90
		9	A2	3147	2963	0.941	7	91
		10	A2	1519	1426	0.939	7	92
		11	A2	926	877	0.947	7	93
		12	A2	69	77	1.118	7	94
CHCl3	Chloroform	1	A1	3227	3034	0.940	8	95
		2	A1	703	680	0.968	8	96
		3	A1	386	366	0.949	8	97
		4	E	1318	1220	0.926	8	98
		5	E	833	774	0.929	8	99
		6	E	276	260	0.942	8	100
C6H6	Benzene	1	A1g	3232	3062	0.947	9	101
		2	A1g	1037	992	0.956	9	102
		3	A2g	1399	1326	0.948	9	103
		4	A2u	692	673	0.972	9	104
		5	B1u	3197	3068	0.960	9	105
		6	B1u	1031	1010	0.980	9	106
		19	E2u	923	975	1.056	9	107
		20	E2u	404	410	1.015	9	108
		13	E1u	1553	1486	0.957	9	109
		14	E1u	1089	1038	0.953	9	110
		15	E2g	3206	3047	0.950	9	111
		16	E2g	1697	1596	0.940	9	112
		17	E2g	1231	1178	0.957	9	113
		18	E2g	626	606	0.968	9	114
		7	B2g	914	995	1.088	9	115
		8	B2g	571	703	1.231	9	116
		9	B2u	1334	1310	0.982	9	117
		10	B2u	1197	1150	0.961	9	118
		11	E1g	856	849	0.992	9	119
		12	E1u	3222	3063	0.951	9	120
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3108	2951	0.950	10	121
		2	A1	1476	1386	0.939	10	122
		3	A1	1138	1075	0.945	10	123
		4	A1	550	526	0.957	10	124
		5	A1	364	344	0.945	10	125
		6	A2	324	214	0.661	10	126
		7	E	3203	3014	0.941	10	127
		8	E	1532	1457	0.951	10	128
		9	E	1155	1088	0.942	10	129
		10	E	785	724	0.923	10	130
		11	E	359	351	0.977	10	131
		12	E	255	239	0.937	10	132
CH4	Methane	1	A1	3076	2917	0.948	11	133
		2	E	1605	1534	0.956	11	134
		3	T2	3201	3019	0.943	11	135
		4	T2	1402	1306	0.931	11	136
C2H6	Ethane	1	A1g	3079	2896	0.941	12	137
		2	A1g	1487	1388	0.934	12	138
		3	A1g	1043	995	0.954	12	139
		4	A1u	323	289	0.894	12	140
		5	A2u	3078	2915	0.947	12	141
		6	A2u	1459	1370	0.939	12	142
		7	Eg	3144	2969	0.944	12	143
		8	Eg	1554	1468	0.945	12	144
		9	Eg	1264	1190	0.941	12	145
		10	Eu	3164	2974	0.940	12	146
		11	Eu	1559	1460	0.936	12	147
		12	Eu	845	822	0.973	12	148
C2H4	Ethylene	1	Ag	3198	3026	0.946	13	149
		2	Ag	1731	1623	0.938	13	150
		3	Ag	1409	1342	0.953	13	151
		4	Au	1062	1023	0.963	13	152
		5	B1u	3179	2989	0.940	13	153
		6	B1u	1514	1444	0.954	13	154
		7	B2g	944	940	0.995	13	155
		8	B2u	3280	3105	0.947	13	156
		9	B2u	849	826	0.973	13	157
		10	B3g	3257	3086	0.947	13	158
		11	B3g	1262	1217	0.964	13	159
		12	B3u	981	949	0.967	13	160
C2H2	Acetylene	1	Σg	3550	3374	0.950	14	161
		2	Σg	2077	1974	0.950	14	162
		3	Σu	3451	3289	0.953	14	163
		4	Πg	443	612	1.380	14	164
		5	Πu	757	730	0.964	14	165
CH3Cl	Methyl chloride	1	A1	3123	2966	0.950	15	166
		2	A1	1458	1355	0.929	15	167
		3	A1	780	732	0.939	15	168
		4	E	3225	3042	0.943	15	169
		5	E	1533	1455	0.949	15	170
		6	E	1077	1015	0.942	15	171
CH3NH2	methyl amine	1	A'	3502	3361	0.960	16	172
		2	A'	3123	2961	0.948	16	173
		3	A'	3030	2820	0.931	16	174
		4	A'	1735	1623	0.936	16	175
		5	A'	1552	1473	0.949	16	176
		6	A'	1508	1430	0.948	16	177
		13	A"	1396	1335	0.956	16	178
		14	A"	998	1195	1.198	16	179
		15	A"	337	268	0.796	16	180
		7	A'	1221	1130	0.925	16	181
		8	A'	1098	1044	0.950	16	182
		9	A'	918	780	0.849	16	183
		10	A"	3590	3427	0.954	16	184
		11	A"	3164	2985	0.943	16	185
		12	A"	1569	1485	0.947	16	186
HCN	Hydrogen cyanide	1	Σ	3503	3312	0.946	17	187
		2	Σ	2201	2089	0.949	17	188
		3	Π	734	712	0.969	17	189
CH3SH	Methanethiol	1	A'	3199	3000	0.938	18	190
		2	A'	3105	2931	0.944	18	191
		3	A'	2728	2597	0.952	18	192
		4	A'	1541	1475	0.957	18	193
		5	A'	1440	1335	0.927	18	194
		6	A'	1145	1074	0.938	18	195
		7	A'	833	803	0.965	18	196
		8	A'	752	708	0.942	18	197
		9	A"	3197	3000	0.938	18	198
		10	A"	1528	1430	0.936	18	199
		11	A"	1025	976	0.953	18	200
C3H8	Propane	1	A1	3152	2977	0.944	19	201
		2	A1	3072	2962	0.964	19	202
		3	A1	3071	2887	0.940	19	203
		4	A1	1567	1476	0.942	19	204
		5	A1	1547	1462	0.945	19	205
		6	A1	1477	1392	0.943	19	206
		25	B2	1416	1338	0.945	19	207
		26	B2	1105	1054	0.954	19	208
		27	B2	957	922	0.963	19	209
		19	B1	769	748	0.973	19	210
		20	B1	285	268	0.941	19	211
		21	B2	3150	2968	0.942	19	212
		22	B2	3069	2887	0.941	19	213
		23	B2	1550	1464	0.944	19	214
		24	B2	1467	1378	0.939	19	215
		13	A2	936	940	1.004	19	216
		14	A2	229	216	0.942	19	217
		15	B1	3152	2973	0.943	19	218
		16	B1	3106	2968	0.956	19	219
		17	B1	1560	1472	0.943	19	220
		18	B1	1261	1192	0.945	19	221
		7	A1	1217	1158	0.951	19	222
		8	A1	908	869	0.957	19	223
		9	A1	378	369	0.975	19	224
		10	A2	3143	2967	0.944	19	225
		11	A2	1544	1451	0.940	19	226
		12	A2	1353	1278	0.945	19	227
CH3CCH	propyne	7	E	1535	1452	0.946	20	228
		8	E	1082	1053	0.973	20	229
		9	E	552	633	1.146	20	230
		10	E	275	328	1.193	20	231
		1	A1	3502	3334	0.952	20	232
		2	A1	3082	2918	0.947	20	233
		3	A1	2257	2124	0.941	20	234
		4	A1	1469	1382	0.941	20	235
		5	A1	959	931	0.971	20	236
		6	E	3159	3008	0.952	20	237
CH3CH2Cl	Ethyl chloride	1	A'	3166	2967	0.937	21	238
		2	A'	3132	2946	0.941	21	239
		3	A'	3086	2881	0.934	21	240
		4	A'	1554	1463	0.941	21	241
		5	A'	1546	1448	0.936	21	242
		6	A'	1472	1385	0.941	21	243
		13	A"	3175	2986	0.941	21	244
		14	A"	1539	1448	0.941	21	245
		15	A"	1321	1251	0.947	21	246
		16	A"	1131	974	0.861	21	247
		17	A"	812	786	0.968	21	248
		18	A"	275	251	0.911	21	249
		7	A'	1387	1289	0.929	21	250
		8	A'	1128	1081	0.958	21	251
		9	A'	1029	974	0.947	21	252
		10	A'	720	677	0.941	21	253
		11	A'	343	336	0.979	21	254
		12	A"	3197	3014	0.943	21	255
CH2CHCl	Ethene, chloro-	1	A'	3298	3121	0.946	22	256
		2	A'	3261	3086	0.946	22	257
		3	A'	3205	3030	0.945	22	258
		4	A'	1716	1608	0.937	22	259
		5	A'	1450	1368	0.944	22	260
		6	A'	1348	1279	0.949	22	261
		7	A'	1078	1030	0.955	22	262
		8	A'	752	720	0.957	22	263
		9	A'	407	395	0.971	22	264
		10	A"	988	941	0.952	22	265
		11	A"	923	896	0.971	22	266
		12	A"	638	620	0.972	22	267
CH2CHF	Ethene, fluoro-	1	A'	3317	3115	0.939	23	268
		2	A'	3255	3080	0.946	23	269
		3	A'	3219	3052	0.948	23	270
		4	A'	1768	1654	0.935	23	271
		5	A'	1460	1380	0.945	23	272
		6	A'	1363	1306	0.958	23	273
		7	A'	1208	1156	0.957	23	274
		8	A'	966	929	0.962	23	275
		9	A'	487	483	0.992	23	276
		10	A"	971	940	0.968	23	277
		11	A"	879	863	0.982	23	278
		12	A"	734	711	0.969	23	279
CH3CH2NH2	Ethylamine	1	A'	3483	3345	0.960	24	280
		2	A'	3147	2985	0.948	24	281
		3	A'	3083	2840	0.921	24	282
		4	A'	3065	2860	0.933	24	283
		5	A'	1732	1622	0.937	24	284
		6	A'	1560	1487	0.953	24	285
		19	A"	1428	1238	0.867	24	286
		20	A"	1315	1293	0.984	24	287
		21	A"	1035	1117	1.079	24	288
		22	A"	796	816	1.025	24	289
		23	A"	317	259	0.818	24	290
		24	A"	268	218	0.814	24	291
		13	A'	909	773	0.850	24	292
		14	A'	413	403	0.976	24	293
		15	A"	3573	3412	0.955	24	294
		16	A"	3148	2924	0.929	24	295
		17	A"	3121	2906	0.931	24	296
		18	A"	1548	1455	0.940	24	297
		7	A'	1543	1465	0.949	24	298
		8	A'	1466	1378	0.940	24	299
		9	A'	1425	1397	0.981	24	300
		10	A'	1200	1016	0.847	24	301
		11	A'	1114	1086	0.975	24	302
		12	A'	952	892	0.937	24	303
CH3CN	Acetonitrile	1	A1	3102	2954	0.952	25	304
		2	A1	2391	2267	0.948	25	305
		3	A1	1468	1385	0.944	25	306
		4	A1	948	920	0.970	25	307
		5	E	3188	3009	0.944	25	308
		6	E	1528	1448	0.948	25	309
		7	E	1092	1041	0.953	25	310
		8	E	364	362	0.995	25	311
CH3CHO	Acetaldehyde	1	A'	3199	3014	0.942	26	312
		2	A'	3079	2923	0.949	26	313
		3	A'	2982	2716	0.911	26	314
		4	A'	1873	1743	0.930	26	315
		5	A'	1520	1433	0.943	26	316
		6	A'	1473	1395	0.947	26	317
		13	A"	1171	1102	0.941	26	318
		14	A"	800	764	0.955	26	319
		15	A"	146	150	1.029	26	320
		7	A'	1439	1352	0.940	26	321
		8	A'	1166	1114	0.955	26	322
		9	A'	928	867	0.934	26	323
		10	A'	519	509	0.981	26	324
		11	A"	3150	2964	0.941	26	325
		12	A"	1524	1431	0.939	26	326
CH3CH2SH	ethanethiol	1	A'	3165	2966	0.937	27	327
		2	A'	3109	2872	0.924	27	328
		3	A'	3085	2872	0.931	27	329
		4	A'	2727	2580	0.946	27	330
		5	A'	1557	1453	0.933	27	331
		6	A'	1549	1453	0.938	27	332
		19	A"	817	745	0.912	27	333
		13	A'	315	332	1.054	27	334
		14	A"	3176	2966	0.934	27	335
		15	A"	3155	2930	0.929	27	336
		16	A"	1546	1453	0.940	27	337
		17	A"	1314	1269	0.965	27	338
		18	A"	1097	1049	0.956	27	339
		7	A'	1472	1385	0.941	27	340
		8	A'	1372	1309	0.954	27	341
		9	A'	1153	1097	0.951	27	342
		10	A'	1035	978	0.945	27	343
		11	A'	899	870	0.968	27	344
		12	A'	713	660	0.926	27	345
CH2Cl2	Methylene chloride	1	A1	3174	2999	0.945	28	346
		2	A1	1523	1467	0.963	28	347
		3	A1	749	717	0.957	28	348
		4	A1	299	282	0.945	28	349
		5	A2	1241	1153	0.929	28	350
		6	B1	3249	3040	0.936	28	351
		7	B1	944	898	0.951	28	352
		8	B2	1372	1268	0.924	28	353
		9	B2	820	758	0.924	28	354
CH2F2	Methane, difluoro-	1	A1	3118	2948	0.946	29	355
		2	A1	1603	1508	0.941	29	356
		3	A1	1162	1111	0.956	29	357
		4	A1	529	529	0.999	29	358
		5	A2	1306	1262	0.966	29	359
		6	B1	3190	3014	0.945	29	360
		7	B1	1216	1178	0.969	29	361
		8	B2	1522	1435	0.943	29	362
		9	B2	1184	1090	0.921	29	363
HNCO	Isocyanic acid	1	A'	3726	3538	0.950	30	364
		2	A'	2385	2269	0.951	30	365
		3	A'	1364	1327	0.973	30	366
		4	A'	796	777	0.976	30	367
		5	A'	564	577	1.024	30	368
		6	A"	625	656	1.049	30	369
CS2	Carbon disulfide	1	Σg	701	658	0.939	31	370
		2	Σu	1603	1535	0.958	31	371
		3	Πu	410	397	0.968	31	372
CH3SCH3	Dimethyl sulfide	1	A1	3187	2998	0.941	32	373
		2	A1	3084	2930	0.950	32	374
		3	A1	1542	1444	0.936	32	375
		4	A1	1446	1331	0.920	32	376
		5	A1	1100	973	0.885	32	377
		6	A1	734	695	0.947	32	378
		20	B2	961	903	0.940	32	379
		21	B2	790	743	0.940	32	380
		14	B1	1041	973	0.934	32	381
		15	B1	189	182	0.961	32	382
		16	B2	3188	2998	0.940	32	383
		17	B2	3087	2930	0.949	32	384
		18	B2	1534	1444	0.942	32	385
		19	B2	1422	1315	0.924	32	386
		7	A1	280	282	1.006	32	387
		8	A2	3173	2952	0.930	32	388
		9	A2	1515	1420	0.937	32	389
		10	A2	1005	919	0.915	32	390
		12	B1	3168	2970	0.938	32	391
		13	B1	1526	1439	0.943	32	392
C3H6	Cyclopropane	1	A1'	3190	3038	0.952	33	393
		2	A1'	1584	1479	0.934	33	394
		3	A1'	1260	1188	0.943	33	395
		4	A1"	1192	1126	0.945	33	396
		5	A2'	1126	1070	0.950	33	397
		6	A2"	3276	3103	0.947	33	398
		13	E"	1252	1188	0.949	33	399
		14	E"	769	739	0.960	33	400
		7	A2"	882	854	0.968	33	401
		8	E'	3179	3025	0.951	33	402
		9	E'	1525	1438	0.943	33	403
		10	E'	1118	1029	0.921	33	404
		11	E'	930	866	0.932	33	405
		12	E"	3258	3082	0.946	33	406
C2H4O	Ethylene oxide	1	A1	3154	3006	0.953	34	407
		2	A1	1597	1498	0.938	34	408
		3	A1	1338	1271	0.950	34	409
		4	A1	1202	1120	0.932	34	410
		5	A1	933	877	0.940	34	411
		6	A2	3230	3063	0.948	34	412
		13	B2	1552	1472	0.949	34	413
		14	B2	1176	1151	0.979	34	414
		15	B2	902	892	0.989	34	415
		7	A2	1211	1300	1.074	34	416
		8	A2	1068	860	0.805	34	417
		9	B1	3244	3065	0.945	34	418
		10	B1	1195	1142	0.956	34	419
		11	B1	841	822	0.978	34	420
		12	B2	3145	3006	0.956	34	421
CH2CCl2	Ethene, 1,1-dichloro-	11	B2	837	800	0.956	35	422
		12	B2	386	372	0.964	35	423
		5	A1	310	299	0.963	35	424
		6	A2	709	686	0.968	35	425
		7	B1	908	875	0.964	35	426
		8	B1	474	460	0.970	35	427
		9	B2	3316	3130	0.944	35	428
		10	B2	1150	1095	0.952	35	429
		1	A1	3221	3035	0.942	35	430
		2	A1	1719	1627	0.946	35	431
		3	A1	1450	1400	0.966	35	432
		4	A1	625	603	0.965	35	433
CH3COCl	Acetyl Chloride	1	A'	3211	3027	0.943	36	434
		2	A'	3102	2948	0.950	36	435
		3	A'	1930	1818	0.942	36	436
		4	A'	1520	1415	0.931	36	437
		5	A'	1451	1368	0.943	36	438
		6	A'	1170	1108	0.947	36	439
		13	A"	1086	1032	0.950	36	440
		14	A"	530	518	0.978	36	441
		15	A"	145	166	1.144	36	442
		7	A'	1009	956	0.948	36	443
		8	A'	643	604	0.939	36	444
		9	A'	471	445	0.945	36	445
		10	A'	355	348	0.981	36	446
		11	A"	3184	2990	0.939	36	447
		12	A"	1519	1431	0.942	36	448
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3250	3070	0.945	37	449
		2	A1	1849	1728	0.935	37	450
		3	A1	1445	1360	0.941	37	451
		4	A1	957	926	0.968	37	452
		5	A1	545	550	1.009	37	453
		6	A2	741	714	0.964	37	454
		7	B1	822	803	0.977	37	455
		8	B1	614	611	0.995	37	456
		9	B2	3351	3154	0.941	37	457
		10	B2	1395	1302	0.933	37	458
		11	B2	991	955	0.964	37	459
		12	B2	438	438	0.999	37	460
CCl2O	Phosgene	1	A1	1923	1827	0.950	38	461
		2	A1	597	567	0.950	38	462
		3	A1	317	285	0.900	38	463
		4	B1	600	580	0.966	38	464
		5	B2	922	849	0.921	38	465
		6	B2	466	440	0.945	38	466
CHF3	Methane, trifluoro-	1	A1	3207	3036	0.947	39	467
		2	A1	1185	1117	0.943	39	468
		3	A1	711	700	0.985	39	469
		4	E	1472	1372	0.932	39	470
		5	E	1242	1152	0.927	39	471
		6	E	511	507	0.993	39	472
N(CH3)3	Trimethylamine	1	A1	3118	2953	0.947	40	473
		2	A1	2994	2775	0.927	40	474
		3	A1	1557	1459	0.937	40	475
		4	A1	1532	1444	0.943	40	476
		5	A1	1250	1186	0.949	40	477
		6	A1	866	828	0.956	40	478
		19	E	1150	1103	0.959	40	479
		20	E	1094	1043	0.953	40	480
		21	E	438	424	0.968	40	481
		22	E	283	281	0.992	40	482
		13	E	3114	2953	0.948	40	483
		14	E	2983	2776	0.930	40	484
		15	E	1563	1471	0.941	40	485
		16	E	1536	1444	0.940	40	486
		17	E	1490	1409	0.946	40	487
		18	E	1352	1275	0.943	40	488
		7	A1	382	367	0.960	40	489
		8	A2	3158	2977	0.943	40	490
		9	A2	1544	1453	0.941	40	491
		10	A2	1091	1046	0.959	40	492
		11	A2	253	255	1.006	40	493
		12	E	3163	2981	0.942	40	494
CFCl3	Trichloromonofluoromethane	1	A1	1167	1085	0.930	41	495
		2	A1	553	535	0.967	41	496
		3	A1	367	350	0.953	41	497
		4	E	910	847	0.931	41	498
		5	E	410	394	0.961	41	499
		6	E	259	241	0.932	41	500
CF2Cl2	difluorodichloromethane	1	A1	1185	1101	0.929	42	501
		2	A1	681	667	0.980	42	502
		3	A1	469	458	0.977	42	503
		4	A1	275	262	0.953	42	504
		5	A2	332	322	0.971	42	505
		6	B1	977	902	0.923	42	506
		7	B1	449	437	0.973	42	507
		8	B2	1258	1159	0.922	42	508
		9	B2	445	446	1.003	42	509
CF3Cl	Methane, chlorotrifluoro-	1	A1	1181	1105	0.935	43	510
		2	A1	801	781	0.975	43	511
		3	A1	489	476	0.973	43	512
		4	E	1317	1212	0.920	43	513
		5	E	565	563	0.996	43	514
		6	E	356	350	0.983	43	515
CF4	Carbon tetrafluoride	1	A1	932	909	0.975	44	516
		2	E	437	435	0.995	44	517
		3	T2	1376	1280	0.930	44	518
		4	T2	635	631	0.993	44	519
C2F6	hexafluoroethane	10	Eu	1341	1251	0.933	45	520
		11	Eu	524	523	0.998	45	521
		12	Eu	216	216	1.001	45	522
		4	A1u	67	68	1.014	45	523
		5	A2u	1169	1117	0.955	45	524
		6	A2u	716	714	0.997	45	525
		7	Eg	1333	1237	0.928	45	526
		8	Eg	629	620	0.985	45	527
		9	Eg	384	380	0.989	45	528
		1	A1g	1520	1420	0.934	45	529
		2	A1g	826	809	0.979	45	530
		3	A1g	357	349	0.977	45	531
C5H8	1,3-Butadiene, 2-methyl-	31	A"	395	290	0.735	46	532
		32	A"	213	153	0.720	46	533
		25	A"	1097	1034	0.943	46	534
		26	A"	1020	991	0.972	46	535
		27	A"	928	907	0.978	46	536
		28	A"	914	907	0.992	46	537
		29	A"	782	757	0.968	46	538
		30	A"	645	615	0.954	46	539
		19	A'	810	770	0.951	46	540
		20	A'	540	530	0.981	46	541
		21	A'	431	396	0.919	46	542
		22	A'	287	196	0.683	46	543
		23	A"	3139	2949	0.940	46	544
		24	A"	1534	1451	0.946	46	545
		13	A'	1458	1363	0.935	46	546
		14	A'	1373	1313	0.956	46	547
		15	A'	1358	1303	0.960	46	548
		16	A'	1117	1072	0.960	46	549
		17	A'	1036	1012	0.977	46	550
		18	A'	991	953	0.962	46	551
		7	A'	3073	2904	0.945	46	552
		8	A'	1766	1638	0.928	46	553
		9	A'	1709	1607	0.940	46	554
		10	A'	1556	1464	0.941	46	555
		11	A'	1505	1420	0.943	46	556
		12	A'	1479	1389	0.939	46	557
		1	A'	3277	3095	0.945	46	558
		2	A'	3266	3095	0.948	46	559
		3	A'	3198	3000	0.938	46	560
		4	A'	3185	3000	0.942	46	561
		5	A'	3176	3000	0.944	46	562
		6	A'	3167	2984	0.942	46	563
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3162	2974	0.940	47	564
		2	A'	3153	2953	0.937	47	565
		3	A'	3106	2940	0.947	47	566
		4	A'	3074	2876	0.936	47	567
		5	A'	2945	2757	0.936	47	568
		6	A'	1869	1752	0.937	47	569
		31	A"	336	351	1.043	47	570
		32	A"	221	227	1.028	47	571
		33	A"	60	75	1.253	47	572
		25	A"	1455	1437	0.987	47	573
		26	A"	1394	1290	0.925	47	574
		27	A"	1179	1109	0.941	47	575
		28	A"	1018	965	0.948	47	576
		29	A"	978	942	0.963	47	577
		30	A"	956	933	0.976	47	578
		19	A'	242	212	0.876	47	579
		20	A"	3161	2990	0.946	47	580
		21	A"	3148	2982	0.947	47	581
		22	A"	3072	2885	0.939	47	582
		23	A"	1545	1467	0.949	47	583
		24	A"	1541	1452	0.942	47	584
		13	A'	1218	1138	0.935	47	585
		14	A'	964	922	0.957	47	586
		15	A'	872	800	0.918	47	587
		16	A'	557	632	1.134	47	588
		17	A'	362	395	1.091	47	589
		18	A'	340	272	0.800	47	590
		7	A'	1562	1474	0.944	47	591
		8	A'	1557	1449	0.931	47	592
		9	A'	1476	1399	0.948	47	593
		10	A'	1459	1381	0.946	47	594
		11	A'	1363	1329	0.975	47	595
		12	A'	1226	1182	0.964	47	596
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3210	3022	0.941	48	597
		2	A	3186	3004	0.943	48	598
		3	A	3179	2991	0.941	48	599
		4	A	3150	2970	0.943	48	600
		5	A	3142	2949	0.939	48	601
		6	A	3094	2908	0.940	48	602
		25	A	263	250	0.952	48	603
		26	A	216	203	0.939	48	604
		27	A	117	108	0.920	48	605
		19	A	910	850	0.934	48	606
		20	A	806	750	0.931	48	607
		21	A	730	685	0.938	48	608
		22	A	426	417	0.979	48	609
		23	A	368	358	0.973	48	610
		24	A	295	285	0.967	48	611
		13	A	1324	1238	0.935	48	612
		14	A	1271	1181	0.929	48	613
		15	A	1190	1120	0.941	48	614
		16	A	1139	1076	0.945	48	615
		17	A	1077	1023	0.949	48	616
		18	A	952	890	0.935	48	617
		7	A	1550	1462	0.943	48	618
		8	A	1545	1459	0.945	48	619
		9	A	1534	1446	0.943	48	620
		10	A	1475	1391	0.943	48	621
		11	A	1429	1347	0.943	48	622
		12	A	1386	1286	0.928	48	623
CHClCCl2	Trichloroethylene	1	A'	3278	3082	0.940	49	624
		2	A'	1712	1586	0.926	49	625
		3	A'	1332	1247	0.936	49	626
		4	A'	996	931	0.934	49	627
		5	A'	884	840	0.950	49	628
		6	A'	653	630	0.965	49	629
		7	A'	399	384	0.963	49	630
		8	A'	287	277	0.965	49	631
		9	A'	179	178	0.996	49	632
		10	A"	833	780	0.936	49	633
		11	A"	479	451	0.942	49	634
		12	A"	211	215	1.019	49	635
CH3COOCH3	methyl acetate	1	A'	3217	3035	0.943	50	636
		2	A'	3216	3031	0.943	50	637
		3	A'	3104	2966	0.956	50	638
		4	A'	3102	2964	0.956	50	639
		5	A'	1899	1771	0.933	50	640
		6	A'	1551	1460	0.942	50	641
		25	A"	182	187	1.026	50	642
		26	A"	158	136	0.858	50	643
		27	A"	85	110	1.300	50	644
		19	A"	3178	2994	0.942	50	645
		20	A"	1540	1460	0.948	50	646
		21	A"	1527	1430	0.937	50	647
		22	A"	1208	1187	0.983	50	648
		23	A"	1102	1036	0.940	50	649
		24	A"	615	607	0.986	50	650
		13	A'	1026	980	0.955	50	651
		14	A'	892	844	0.946	50	652
		15	A'	662	639	0.965	50	653
		16	A'	434	429	0.989	50	654
		17	A'	295	303	1.026	50	655
		18	A"	3189	3005	0.942	50	656
		7	A'	1529	1440	0.942	50	657
		8	A'	1522	1430	0.940	50	658
		9	A'	1458	1375	0.943	50	659
		10	A'	1347	1248	0.927	50	660
		11	A'	1244	1159	0.932	50	661
		12	A'	1129	1060	0.939	50	662
CH3CH2CH2CH3	Butane	1	Ag	3151	2965	0.941	51	663
		1	A	3162	2965	0.938	51	664
		2	Ag	3071	2872	0.935	51	665
		2	A	3147	2872	0.913	51	666
		3	Ag	3057	2853	0.933	51	667
		3	A	3099	2853	0.920	51	668
		34	Bu	1062	1009	0.951	51	669
		34	B	768	1009	1.314	51	670
		35	Bu	1007	964	0.958	51	671
		35	B	448	964	2.152	51	672
		36	Bu	267	271	1.014	51	673
		36	B	222	271	1.222	51	674
		31	Bu	1546	1461	0.945	51	675
		31	B	1193	1461	1.225	51	676
		32	Bu	1470	1379	0.938	51	677
		32	B	1005	1379	1.372	51	678
		33	Bu	1363	1290	0.947	51	679
		33	B	995	1290	1.296	51	680
		28	Bu	3070	2870	0.935	51	681
		28	B	1473	2870	1.948	51	682
		29	Bu	3064	2853	0.931	51	683
		29	B	1417	2853	2.014	51	684
		30	Bu	1567	1461	0.932	51	685
		30	B	1329	1461	1.100	51	686
		25	Bg	835	803	0.962	51	687
		25	B	1560	803	0.515	51	688
		26	Bg	269	225	0.838	51	689
		26	B	1552	225	0.145	51	690
		27	Bu	3151	2968	0.942	51	691
		27	B	1542	2968	1.924	51	692
		22	Bg	1552	1460	0.941	51	693
		22	B	3105	1460	0.470	51	694
		23	Bg	1367	1300	0.951	51	695
		23	B	3072	1300	0.423	51	696
		24	Bg	1257	1180	0.939	51	697
		24	B	3060	1180	0.386	51	698
		19	Au	123	102	0.827	51	699
		19	A	113	102	0.901	51	700
		20	Bg	3146	2965	0.942	51	701
		20	B	3154	2965	0.940	51	702
		21	Bg	3089	2912	0.943	51	703
		21	B	3148	2912	0.925	51	704
		16	Au	989	948	0.959	51	705
		16	A	820	948	1.156	51	706
		17	Au	750	731	0.974	51	707
		17	A	329	731	2.221	51	708
		18	Au	232	194	0.835	51	709
		18	A	277	194	0.699	51	710
		13	Au	3109	2930	0.942	51	711
		13	A	1132	2930	2.588	51	712
		14	Au	1553	1461	0.941	51	713
		14	A	1026	1461	1.424	51	714
		15	Au	1330	1257	0.945	51	715
		15	A	862	1257	1.458	51	716
		10	Ag	872	837	0.960	51	717
		10	A	1434	837	0.584	51	718
		11	Ag	437	425	0.973	51	719
		11	A	1352	425	0.314	51	720
		12	Au	3149	2968	0.942	51	721
		12	A	1241	2968	2.392	51	722
		7	Ag	1452	1361	0.937	51	723
		7	A	1561	1361	0.872	51	724
		8	Ag	1208	1151	0.953	51	725
		8	A	1544	1151	0.746	51	726
		9	Ag	1112	1059	0.952	51	727
		9	A	1471	1059	0.720	51	728
		4	Ag	1558	1460	0.937	51	729
		4	A	3075	1460	0.475	51	730
		5	Ag	1546	1442	0.933	51	731
		5	A	3062	1442	0.471	51	732
		6	Ag	1471	1382	0.940	51	733
		6	A	1565	1382	0.883	51	734
CH2CHCHCH2	1,3-Butadiene	1	Ag	3272	3087	0.943	52	735
		2	Ag	3190	3003	0.941	52	736
		3	Ag	3173	2992	0.943	52	737
		4	Ag	1769	1630	0.921	52	738
		5	Ag	1514	1438	0.950	52	739
		6	Ag	1346	1280	0.951	52	740
		19	Bu	3180	2984	0.938	52	741
		20	Bu	1698	1596	0.940	52	742
		21	Bu	1452	1381	0.951	52	743
		22	Bu	1352	1294	0.957	52	744
		23	Bu	1026	990	0.965	52	745
		24	Bu	300	301	1.003	52	746
		13	Au	153	162	1.055	52	747
		14	Bg	995	976	0.981	52	748
		15	Bg	929	912	0.981	52	749
		16	Bg	770	770	1.000	52	750
		17	Bu	3273	3101	0.948	52	751
		18	Bu	3189	3055	0.958	52	752
		7	Ag	1260	1196	0.949	52	753
		8	Ag	917	894	0.975	52	754
		9	Ag	522	512	0.980	52	755
		10	Au	1045	1013	0.969	52	756
		11	Au	929	908	0.978	52	757
		12	Au	531	522	0.984	52	758
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3145	2957	0.940	53	759
		2	Ag	1546	1445	0.935	53	760
		3	Ag	1416	1304	0.921	53	761
		4	Ag	1107	1052	0.951	53	762
		5	Ag	829	754	0.909	53	763
		6	Ag	313	300	0.958	53	764
		13	Bg	1064	989	0.929	53	765
		14	Bu	3151	2983	0.947	53	766
		15	Bu	1547	1461	0.945	53	767
		16	Bu	1320	1232	0.933	53	768
		17	Bu	782	728	0.931	53	769
		18	Bu	225	222	0.989	53	770
		7	Au	3221	3005	0.933	53	771
		8	Au	1201	1123	0.935	53	772
		9	Au	801	773	0.966	53	773
		10	Au	126	123	0.974	53	774
		11	Bg	3202	3005	0.939	53	775
		12	Bg	1343	1264	0.941	53	776
C3H6O	2-Propen-1-ol	1	A	3791	3675	0.969	54	777
		2	A	3269	3102	0.949	54	778
		3	A	3203	3022	0.944	54	779
		4	A	3183	2995	0.941	54	780
		5	A	3065	2934	0.957	54	781
		6	A	3022	2866	0.948	54	782
		19	A	943	885	0.938	54	783
		20	A	657	606	0.921	54	784
		21	A	455	554	1.217	54	785
		22	A	338	377	1.115	54	786
		23	A	278	277	0.996	54	787
		24	A	111	188	1.691	54	788
		13	A	1276	1191	0.933	54	789
		14	A	1192	1132	0.949	54	790
		15	A	1115	1110	0.995	54	791
		16	A	1030	1038	1.007	54	792
		17	A	1001	995	0.994	54	793
		18	A	949	919	0.968	54	794
		7	A	1764	1654	0.938	54	795
		8	A	1574	1453	0.923	54	796
		9	A	1519	1414	0.931	54	797
		10	A	1466	1384	0.943	54	798
		11	A	1342	1320	0.984	54	799
		12	A	1306	1293	0.990	54	800
C2H2O2	Ethanedial	1	Ag	3050	2843	0.932	55	801
		2	Ag	1858	1745	0.939	55	802
		3	Ag	1411	1338	0.948	55	803
		4	Ag	1127	1065	0.945	55	804
		5	Ag	579	551	0.951	55	805
		6	Au	826	801	0.969	55	806
		7	Au	153	127	0.831	55	807
		8	Bg	1077	1048	0.973	55	808
		9	Bu	3046	2835	0.931	55	809
		10	Bu	1835	1732	0.944	55	810
		11	Bu	1376	1312	0.953	55	811
		12	Bu	344	339	0.987	55	812
CH3OCHO	methyl formate	1	A'	3214	3045	0.947	56	813
		2	A'	3082	2969	0.963	56	814
		3	A'	3037	2943	0.969	56	815
		4	A'	1921	1754	0.913	56	816
		5	A'	1551	1454	0.937	56	817
		6	A'	1528	1445	0.946	56	818
		13	A"	3159	3012	0.953	56	819
		14	A"	1551	1443	0.930	56	820
		15	A"	1202	1168	0.972	56	821
		16	A"	1063	1032	0.971	56	822
		17	A"	172	332	1.936	56	823
		18	A"	48	130	2.685	56	824
		7	A'	1472	1371	0.931	56	825
		8	A'	1294	1207	0.933	56	826
		9	A'	1180	1166	0.988	56	827
		10	A'	1077	925	0.859	56	828
		11	A'	648	767	1.183	56	829
		12	A'	357	318	0.890	56	830
C5H12	Pentane	1	A1	3151	2973	0.944	57	831
		2	A1	3071	2892	0.942	57	832
		3	A1	3065	2866	0.935	57	833
		4	A1	3048	2866	0.940	57	834
		5	A1	1568	1480	0.944	57	835
		6	A1	1551	1463	0.943	57	836
		43	B2	1077	1024	0.951	57	837
		44	B2	961	910	0.947	57	838
		45	B2	407	406	0.996	57	839
		37	B2	1560	1476	0.946	57	840
		38	B2	1545	1456	0.942	57	841
		39	B2	1470	1389	0.945	57	842
		40	B2	1464	1379	0.942	57	843
		41	B2	1327	1269	0.956	57	844
		42	B2	1120	1073	0.958	57	845
		31	B1	745	727	0.976	57	846
		32	B1	250	215	0.860	57	847
		33	B1	116	88	0.757	57	848
		34	B2	3151	2965	0.941	57	849
		35	B2	3070	2879	0.938	57	850
		36	B2	3059	2866	0.937	57	851
		25	B1	3112	2930	0.942	57	852
		26	B1	3080	2930	0.951	57	853
		27	B1	1552	1469	0.946	57	854
		28	B1	1363	1303	0.956	57	855
		29	B1	1255	1170	0.932	57	856
		30	B1	893	858	0.961	57	857
		19	A2	1308	1269	0.970	57	858
		20	A2	1021	993	0.973	57	859
		21	A2	785	766	0.976	57	860
		22	A2	259	210	0.811	57	861
		23	A2	109	131	1.206	57	862
		24	B1	3148	2965	0.942	57	863
		13	A1	409	401	0.980	57	864
		14	A1	184	179	0.974	57	865
		15	A2	3147	2967	0.943	57	866
		16	A2	3097	2908	0.939	57	867
		17	A2	1553	1462	0.941	57	868
		18	A2	1366	1346	0.985	57	869
		7	A1	1546	1450	0.938	57	870
		8	A1	1472	1379	0.937	57	871
		9	A1	1415	1346	0.951	57	872
		10	A1	1201	1144	0.953	57	873
		11	A1	1091	1036	0.949	57	874
		12	A1	903	867	0.960	57	875
C3H2N2	Malononitrile	1	A1	3102	2935	0.946	58	876
		2	A1	2395	2275	0.950	58	877
		3	A1	1510	1395	0.924	58	878
		4	A1	921	890	0.966	58	879
		5	A1	582	582	1.000	58	880
		6	A1	145	167	1.153	58	881
		13	B2	1390	1318	0.948	58	882
		14	B2	1015	982	0.968	58	883
		15	B2	357	366	1.026	58	884
		7	A2	1274	1220	0.957	58	885
		8	A2	358	367	1.025	58	886
		9	B1	3149	2968	0.942	58	887
		10	B1	973	933	0.959	58	888
		11	B1	331	337	1.018	58	889
		12	B2	2396	2275	0.950	58	890
C4H5N	Pyrrole	1	A1	3707	3531	0.952	59	891
		2	A1	3304	3149	0.953	59	892
		3	A1	3282	3128	0.953	59	893
		4	A1	1556	1472	0.946	59	894
		5	A1	1475	1401	0.950	59	895
		6	A1	1204	1148	0.954	59	896
		19	B2	1636	1519	0.928	59	897
		20	B2	1530	1424	0.931	59	898
		21	B2	1345	1288	0.958	59	899
		22	B2	1200	1134	0.945	59	900
		23	B2	1104	1049	0.950	59	901
		24	B2	890	866	0.973	59	902
		13	B1	804	827	1.029	59	903
		14	B1	731	722	0.988	59	904
		15	B1	639	621	0.972	59	905
		16	B1	437	475	1.087	59	906
		17	B2	3298	3143	0.953	59	907
		18	B2	3271	3119	0.953	59	908
		7	A1	1127	1075	0.953	59	909
		8	A1	1067	1017	0.953	59	910
		9	A1	912	882	0.967	59	911
		10	A2	813	864	1.063	59	912
		11	A2	677	692	1.023	59	913
		12	A2	606	614	1.013	59	914
C4H4O	Furan	1	A1	3325	3161	0.951	60	915
		2	A1	3296	3140	0.953	60	916
		3	A1	1576	1491	0.946	60	917
		16	B2	3285	3129	0.953	60	918
		17	B2	1661	1556	0.937	60	919
		18	B2	1324	1267	0.957	60	920
		19	B2	1273	1180	0.927	60	921
		20	B2	1102	1040	0.944	60	922
		21	B2	900	873	0.970	60	923
		10	A2	728	728	0.999	60	924
		11	A2	586	603	1.028	60	925
		12	B1	824	863	1.047	60	926
		13	B1	764	745	0.976	60	927
		14	B1	617	613	0.994	60	928
		15	B2	3319	3154	0.950	60	929
		4	A1	1464	1384	0.945	60	930
		5	A1	1196	1140	0.953	60	931
		6	A1	1116	1066	0.955	60	932
		7	A1	1045	995	0.952	60	933
		8	A1	895	871	0.973	60	934
		9	A2	808	838	1.038	60	935
C4H4S	Thiophene	1	A1	3292	3126	0.950	61	936
		2	A1	3255	3098	0.952	61	937
		3	A1	1508	1409	0.934	61	938
		4	A1	1446	1360	0.940	61	939
		5	A1	1144	1083	0.947	61	940
		6	A1	1077	1036	0.962	61	941
		19	B2	1145	1085	0.948	61	942
		20	B2	910	903	0.993	61	943
		21	B2	774	751	0.970	61	944
		13	B1	730	712	0.975	61	945
		14	B1	451	452	1.003	61	946
		15	B2	3289	3125	0.950	61	947
		16	B2	3242	3086	0.952	61	948
		17	B2	1623	1504	0.926	61	949
		18	B2	1320	1256	0.952	61	950
		7	A1	866	872	1.007	61	951
		8	A1	626	608	0.971	61	952
		9	A2	871	867	0.996	61	953
		10	A2	696	688	0.988	61	954
		11	A2	552	567	1.027	61	955
		12	B1	877	839	0.957	61	956
C6H12	Cyclohexane	1	A1g	3106	2930	0.943	62	957
		1	A	3129	2930	0.936	62	958
		2	A1g	3057	2852	0.933	62	959
		2	A	3116	2852	0.915	62	960
		3	A1g	1568	1465	0.934	62	961
		3	A	3102	1465	0.472	62	962
		31	Eu	899	863	0.960	62	963
		45	B	900	863	0.959	62	964
		32	Eu	240	248	1.032	62	965
		47	B	561	248	0.442	62	966
		28	Eu	1428	1355	0.949	62	967
		39	B	1215	1355	1.115	62	968
		29	Eu	1322	1261	0.954	62	969
		41	B	1160	1261	1.088	62	970
		30	Eu	944	907	0.960	62	971
		43	B	1050	907	0.864	62	972
		25	Eu	3103	2933	0.945	62	973
		33	B	1554	2933	1.888	62	974
		26	Eu	3053	2863	0.938	62	975
		35	B	1423	2863	2.011	62	976
		27	Eu	1548	1457	0.941	62	977
		37	B	1421	1457	1.025	62	978
		22	Eg	1074	1027	0.957	62	979
		27	B	3114	1027	0.330	62	980
		23	Eg	818	785	0.960	62	981
		29	B	3074	785	0.255	62	982
		24	Eg	437	426	0.974	62	983
		31	B	3060	426	0.139	62	984
		19	Eg	1541	1443	0.937	62	985
		21	A	805	1443	1.793	62	986
		20	Eg	1435	1347	0.938	62	987
		23	A	439	1347	3.068	62	988
		21	Eg	1330	1266	0.952	62	989
		25	A	132	1266	9.593	62	990
		16	A2u	536	523	0.976	62	991
		16	A	1095	523	0.478	62	992
		17	Eg	3108	2930	0.943	62	993
		17	A	1070	2930	2.738	62	994
		18	Eg	3056	2897	0.948	62	995
		19	A	930	2897	3.114	62	996
		13	A2u	3058	2860	0.935	62	997
		13	A	1333	2860	2.146	62	998
		14	A2u	1553	1437	0.925	62	999
		14	A	1305	1437	1.101	62	1000
		15	A2u	1072	1030	0.961	62	1001
		15	A	1292	1030	0.797	62	1002
		10	A2g	1385	1437	1.038	62	1003
		10	A	1435	1437	1.001	62	1004
		11	A2g	1099	1090	0.992	62	1005
		11	A	1410	1090	0.773	62	1006
		12	A2u	3116	2915	0.935	62	1007
		12	A	1375	2915	2.120	62	1008
		7	A1u	1428	1383	0.969	62	1009
		7	A	1579	1383	0.876	62	1010
		8	A1u	1171	1157	0.988	62	1011
		8	A	1565	1157	0.739	62	1012
		9	A1u	1145	1057	0.923	62	1013
		9	A	1544	1057	0.684	62	1014
		4	A1g	1226	1157	0.944	62	1015
		4	A	3076	1157	0.376	62	1016
		5	A1g	835	802	0.961	62	1017
		5	A	3071	802	0.261	62	1018
		6	A1g	391	383	0.980	62	1019
		6	A	3065	383	0.125	62	1020
CH2CHCH3	Propene	1	A'	3266	3090	0.946	63	1021
		2	A'	3187	3013	0.945	63	1022
		3	A'	3176	2991	0.942	63	1023
		4	A'	3155	2954	0.936	63	1024
		5	A'	3068	2871	0.936	63	1025
		6	A'	1761	1650	0.937	63	1026
		19	A"	934	912	0.976	63	1027
		20	A"	590	578	0.979	63	1028
		21	A"	193	174	0.901	63	1029
		13	A'	953	920	0.965	63	1030
		14	A'	432	428	0.991	63	1031
		15	A"	3133	2954	0.943	63	1032
		16	A"	1534	1443	0.941	63	1033
		17	A"	1102	1045	0.948	63	1034
		18	A"	1029	991	0.963	63	1035
		7	A'	1549	1470	0.949	63	1036
		8	A'	1498	1420	0.948	63	1037
		9	A'	1461	1378	0.943	63	1038
		10	A'	1356	1297	0.956	63	1039
		11	A'	1225	1171	0.956	63	1040
		12	A'	973	963	0.990	63	1041
CH3OCH3	Dimethyl ether	1	A1	3178	2996	0.943	64	1042
		2	A1	3036	2817	0.928	64	1043
		3	A1	1570	1464	0.932	64	1044
		4	A1	1539	1452	0.943	64	1045
		5	A1	1302	1244	0.955	64	1046
		6	A1	983	928	0.944	64	1047
		19	B2	1505	1452	0.965	64	1048
		20	B2	1250	1227	0.982	64	1049
		21	B2	1153	1102	0.956	64	1050
		13	B1	1547	1464	0.946	64	1051
		14	B1	1227	1179	0.961	64	1052
		15	B1	263	242	0.920	64	1053
		16	B2	3177	2996	0.943	64	1054
		17	B2	3025	2817	0.931	64	1055
		18	B2	1553	1464	0.943	64	1056
		7	A1	431	418	0.971	64	1057
		8	A2	3089	2952	0.956	64	1058
		9	A2	1536	1464	0.953	64	1059
		10	A2	1190	1150	0.967	64	1060
		11	A2	212	203	0.958	64	1061
		12	B1	3086	2925	0.948	64	1062
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3182	2989	0.939	65	1063
		2	A1	3163	2941	0.930	65	1064
		3	A1	3065	2911	0.950	65	1065
		4	A1	1776	1661	0.935	65	1066
		5	A1	1555	1470	0.945	65	1067
		6	A1	1494	1416	0.948	65	1068
		25	B2	1543	1458	0.945	65	1069
		26	B2	1470	1381	0.940	65	1070
		27	B2	1343	1282	0.954	65	1071
		28	B2	1009	1043	1.033	65	1072
		29	B2	995	974	0.979	65	1073
		30	B2	442	430	0.973	65	1074
		19	B1	915	890	0.973	65	1075
		20	B1	432	429	0.992	65	1076
		21	B1	203	196	0.967	65	1077
		22	B2	3261	3086	0.946	65	1078
		23	B2	3161	2980	0.943	65	1079
		24	B2	3061	2893	0.945	65	1080
		13	A2	1049	1076	1.026	65	1081
		14	A2	714			65	1082
		15	A2	170	193	1.134	65	1083
		16	B1	3126	2945	0.942	65	1084
		17	B1	1541	1444	0.937	65	1085
		18	B1	1141	1079	0.946	65	1086
		7	A1	1463	1366	0.933	65	1087
		8	A1	1114	1064	0.955	65	1088
		9	A1	839	801	0.955	65	1089
		10	A1	384	383	0.998	65	1090
		11	A2	3123	2970	0.951	65	1091
		12	A2	1525	1459	0.957	65	1092
C2F4	Tetrafluoroethylene	1	Ag	1984	1872	0.944	66	1093
		2	Ag	806	778	0.965	66	1094
		3	Ag	395	394	0.998	66	1095
		4	Au	201	190	0.945	66	1096
		5	B1u	1228	1186	0.966	66	1097
		6	B1u	549	558	1.016	66	1098
		7	B2g	481	508	1.055	66	1099
		8	B2u	1410	1337	0.948	66	1100
		9	B2u	204	218	1.068	66	1101
		10	B3g	1421	1340	0.943	66	1102
		11	B3g	555	551	0.993	66	1103
		12	B3u	421	406	0.964	66	1104
CH3CH2CHO	Propanal	22	A"	703	660	0.938	67	1105
		23	A"	240	220	0.917	67	1106
		24	A"	139	135	0.971	67	1107
		16	A"	3180	2992	0.941	67	1108
		17	A"	3095	2942	0.950	67	1109
		18	A"	1548	1451	0.937	67	1110
		19	A"	1318	1250	0.948	67	1111
		20	A"	1187	1118	0.942	67	1112
		21	A"	926	892	0.964	67	1113
		10	A'	1423	1335	0.938	67	1114
		11	A'	1150	1093	0.951	67	1115
		12	A'	1037	993	0.958	67	1116
		13	A'	893	848	0.949	67	1117
		14	A'	688	668	0.971	67	1118
		15	A'	271	271	1.000	67	1119
		4	A'	2976	2809	0.944	67	1120
		5	A'	1869	1743	0.933	67	1121
		6	A'	1552	1460	0.941	67	1122
		7	A'	1522	1416	0.930	67	1123
		8	A'	1479	1390	0.940	67	1124
		9	A'	1458	1376	0.944	67	1125
		1	A'	3173	2981	0.939	67	1126
		2	A'	3094	2904	0.939	67	1127
		3	A'	3061	2895	0.946	67	1128
C4H9N	Pyrrolidine	1	A'	3529	3356	0.951	68	1129
		2	A'	3161	2975	0.941	68	1130
		3	A'	3126	2927	0.936	68	1131
		4	A'	3108	2889	0.929	68	1132
		5	A'	2994	2824	0.943	68	1133
		6	A'	1587	1484	0.935	68	1134
		31	A"	1172	1099	0.938	68	1135
		32	A"	1139	1023	0.898	68	1136
		33	A"	967	883	0.913	68	1137
		34	A"	897	848	0.945	68	1138
		35	A"	644	600	0.932	68	1139
		36	A"	66	65	0.981	68	1140
		25	A"	1542	1412	0.916	68	1141
		26	A"	1481	1341	0.905	68	1142
		27	A"	1369	1268	0.926	68	1143
		28	A"	1344	1211	0.901	68	1144
		29	A"	1284	1203	0.937	68	1145
		30	A"	1237	1171	0.947	68	1146
		19	A'	307	299	0.973	68	1147
		20	A"	3142	2967	0.944	68	1148
		21	A"	3122	2916	0.934	68	1149
		22	A"	3099	2879	0.929	68	1150
		23	A"	2990	2818	0.942	68	1151
		24	A"	1569	1459	0.930	68	1152
		13	A'	1039	920	0.886	68	1153
		14	A'	979	901	0.921	68	1154
		15	A'	938	871	0.928	68	1155
		16	A'	924	832	0.900	68	1156
		17	A'	797	789	0.990	68	1157
		18	A'	598	579	0.968	68	1158
		7	A'	1563	1447	0.926	68	1159
		8	A'	1442	1292	0.896	68	1160
		9	A'	1365	1273	0.933	68	1161
		10	A'	1286	1228	0.955	68	1162
		11	A'	1268	1181	0.932	68	1163
		12	A'	1109	974	0.878	68	1164
CO2	Carbon dioxide	1	Σg	1406	1333	0.948	69	1165
		2	Σu	2472	2349	0.950	69	1166
		3	Πu	667	667	1.000	69	1167
C2Cl4	Tetrachloroethylene	1	Ag	1693	1571	0.928	70	1168
		2	Ag	465	447	0.961	70	1169
		3	Ag	249	237	0.952	70	1170
		4	Au	101	110	1.089	70	1171
		5	B1u	812	777	0.957	70	1172
		6	B1u	329	310	0.943	70	1173
		7	B2g	554	512	0.925	70	1174
		8	B2u	957	908	0.949	70	1175
		9	B2u	187	176	0.941	70	1176
		10	B3g	1060	1000	0.943	70	1177
		11	B3g	356	347	0.974	70	1178
		12	B3u	305	288	0.944	70	1179
C5H8	Cyclopentene	31	A"	923	800	0.867	71	1180
		32	A"	790	702	0.889	71	1181
		33	A"	392	387	0.987	71	1182
		25	A"	1347	1302	0.967	71	1183
		26	A"	1263	1297	1.027	71	1184
		27	A"	1184	1207	1.019	71	1185
		28	A"	1079	1113	1.032	71	1186
		29	A"	964	1082	1.122	71	1187
		30	A"	948	937	0.989	71	1188
		19	A"	3216	3039	0.945	71	1189
		20	A"	3111	2967	0.954	71	1190
		21	A"	3060	2927	0.957	71	1191
		22	A"	1550	1467	0.946	71	1192
		23	A"	1422	1432	1.007	71	1193
		24	A"	1372	1356	0.988	71	1194
		13	A'	1007	964	0.958	71	1195
		14	A'	940	962	1.023	71	1196
		15	A'	855	904	1.057	71	1197
		16	A'	726	692	0.953	71	1198
		17	A'	615	603	0.980	71	1199
		18	A'	167	254	1.524	71	1200
		7	A'	1568	1467	0.936	71	1201
		8	A'	1541	1449	0.940	71	1202
		9	A'	1382	1302	0.942	71	1203
		10	A'	1270	1284	1.011	71	1204
		11	A'	1162	1213	1.044	71	1205
		12	A'	1105	1048	0.948	71	1206
		1	A'	3240	3066	0.946	71	1207
		2	A'	3146	2958	0.940	71	1208
		3	A'	3114	2916	0.937	71	1209
		4	A'	3090	2902	0.939	71	1210
		5	A'	3059	2852	0.932	71	1211
		6	A'	1728	1616	0.935	71	1212
C2H5N	Aziridine	1	A'	3516	3338	0.949	72	1213
		2	A'	3257	3079	0.945	72	1214
		3	A'	3169	3015	0.951	72	1215
		4	A'	1584	1482	0.935	72	1216
		5	A'	1341	1237	0.922	72	1217
		6	A'	1289	1211	0.939	72	1218
		13	A"	1546	1463	0.946	72	1219
		14	A"	1317	1268	0.963	72	1220
		15	A"	1189	1131	0.951	72	1221
		16	A"	1146	1095	0.955	72	1222
		17	A"	945	904	0.957	72	1223
		18	A"	916	817	0.892	72	1224
		7	A'	1164	1090	0.936	72	1225
		8	A'	1041	998	0.958	72	1226
		9	A'	919	856	0.931	72	1227
		10	A'	805	773	0.960	72	1228
		11	A"	3245	3079	0.949	72	1229
		12	A"	3161	3015	0.954	72	1230
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3277	3077	0.939	73	1231
		2	A1	1716	1587	0.925	73	1232
		3	A1	1265	1179	0.932	73	1233
		4	A1	745	711	0.955	73	1234
		5	A1	173	173	0.999	73	1235
		6	A2	923	876	0.949	73	1236
		7	A2	421	406	0.965	73	1237
		8	B1	738	697	0.945	73	1238
		9	B2	3256	3072	0.944	73	1239
		10	B2	1378	1303	0.946	73	1240
		11	B2	903	857	0.950	73	1241
		12	B2	588	571	0.971	73	1242
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3277	3073	0.938	74	1243
		2	Ag	1710	1578	0.923	74	1244
		3	Ag	1347	1274	0.946	74	1245
		4	Ag	895	846	0.945	74	1246
		5	Ag	360	350	0.971	74	1247
		6	Au	953	900	0.945	74	1248
		7	Au	219	227	1.038	74	1249
		8	Bg	795	763	0.959	74	1250
		9	Bu	3272	3090	0.944	74	1251
		10	Bu	1281	1200	0.937	74	1252
		11	Bu	866	828	0.956	74	1253
		12	Bu	246	250	1.016	74	1254
C5H8	Spiropentane	25	E	318	308	0.969	75	1255
		19	E	3164	2985	0.943	75	1256
		20	E	1513	1431	0.946	75	1257
		21	E	1231	1150	0.934	75	1258
		22	E	1118	1049	0.938	75	1259
		23	E	929	870	0.937	75	1260
		24	E	813	780	0.960	75	1261
		13	B2	3169	3000	0.947	75	1262
		14	B2	1657	1521	0.918	75	1263
		15	B2	1484	1415	0.953	75	1264
		16	B2	1070	990	0.926	75	1265
		17	B2	948	872	0.920	75	1266
		18	E	3255	3067	0.942	75	1267
		7	A2	1207	1174	0.972	75	1268
		8	A2	868	919	1.058	75	1269
		9	B1	3243	3066	0.945	75	1270
		10	B1	1219	1166	0.957	75	1271
		11	B1	1056	888	0.841	75	1272
		12	B1	303	300	0.990	75	1273
		1	A1	3169	3000	0.947	75	1274
		2	A1	1550	1423	0.918	75	1275
		3	A1	1138	1160	1.019	75	1276
		4	A1	1093	1037	0.949	75	1277
		5	A1	626	588	0.939	75	1278
		6	A2	3243	3070	0.947	75	1279
C8H8	cubane	1	?d	1173	2995	2.554	76	1280
		2	?d	1173	1002	0.854	76	1281
		3	?e	1173	2978	2.539	76	1282
		4	A1g	3178	839	0.264	76	1283
		5	A1g	1050	1083	1.032	76	1284
		6	A2u	1041	912	0.876	76	1285
		13	T2g	3154	2970	0.942	76	1286
		14	T2g	1252	1182	0.944	76	1287
		15	T2g	864	821	0.950	76	1288
		16	T2g	674	665	0.986	76	1289
		17	T2u	1114	1036	0.930	76	1290
		18	T2u	868	829	0.955	76	1291
		7	Eg	1162	1151	0.990	76	1292
		8	Eg	945	617	0.653	76	1293
		9	Eu	1144	1130	0.988	76	1294
		10	T1u	3161	2978	0.942	76	1295
		11	T1u	1309	1230	0.940	76	1296
		12	T1u	888	853	0.961	76	1297
C3H4N2	1H-Pyrazole	1	A'	3705	3523	0.951	77	1298
		2	A'	3314	3155	0.952	77	1299
		3	A'	3296	3137	0.952	77	1300
		4	A'	3284	3126	0.952	77	1301
		5	A'	1624	1531	0.943	77	1302
		6	A'	1548	1447	0.935	77	1303
		19	A"	700	674	0.963	77	1304
		20	A"	631	623	0.987	77	1305
		21	A"	510	516	1.013	77	1306
		13	A'	1087	1009	0.928	77	1307
		14	A'	956	924	0.967	77	1308
		15	A'	936	908	0.970	77	1309
		16	A"	864	879	1.017	77	1310
		17	A"	818	833	1.019	77	1311
		18	A"	753	745	0.990	77	1312
		7	A'	1484	1395	0.940	77	1313
		8	A'	1433	1358	0.948	77	1314
		9	A'	1324	1254	0.947	77	1315
		10	A'	1226	1159	0.946	77	1316
		11	A'	1181	1121	0.949	77	1317
		12	A'	1092	1054	0.965	77	1318
C3H3NO	Isoxazole	1	A'	3331	3140	0.943	78	1319
		2	A'	3308	3128	0.945	78	1320
		3	A'	3288	3086	0.938	78	1321
		4	A'	1665	1653	0.993	78	1322
		5	A'	1531	1560	1.019	78	1323
		6	A'	1444	1432	0.992	78	1324
		13	A'	934			78	1325
		14	A"	884	1033	1.169	78	1326
		15	A"	853	889	1.042	78	1327
		16	A"	782	764	0.977	78	1328
		17	A"	646	632	0.978	78	1329
		18	A"	603	595	0.987	78	1330
		7	A'	1289	1373	1.065	78	1331
		8	A'	1207	1217	1.009	78	1332
		9	A'	1152	1128	0.980	78	1333
		10	A'	1075	1089	1.013	78	1334
		11	A'	981	1021	1.041	78	1335
		12	A'	939	856	0.912	78	1336
C3H4N2	1H-Imidazole	1	A'	3700	3517	0.951	79	1337
		2	A'	3319	3143	0.947	79	1338
		3	A'	3292	3123	0.949	79	1339
		4	A'	3290	3110	0.945	79	1340
		5	A'	1618	1448	0.895	79	1341
		6	A'	1565	1404	0.897	79	1342
		19	A"	685	663	0.968	79	1343
		20	A"	641	621	0.968	79	1344
		21	A"	493	539	1.094	79	1345
		13	A'	1110	988	0.890	79	1346
		14	A'	957	923	0.964	79	1347
		15	A'	920	898	0.976	79	1348
		16	A"	839	831	0.990	79	1349
		17	A"	816	758	0.929	79	1350
		18	A"	719	674	0.937	79	1351
		7	A'	1508	1328	0.880	79	1352
		8	A'	1418	1265	0.892	79	1353
		9	A'	1317	1188	0.902	79	1354
		10	A'	1191	1098	0.922	79	1355
		11	A'	1187	1062	0.894	79	1356
		12	A'	1136	1013	0.892	79	1357
C3H3NO	Oxazole	1	A'	3344	3170	0.948	80	1358
		2	A'	3323	3144	0.946	80	1359
		3	A'	3309	3141	0.949	80	1360
		4	A'	1647	1537	0.933	80	1361
		5	A'	1596	1504	0.942	80	1362
		6	A'	1407	1324	0.941	80	1363
		13	A'	927	854	0.922	80	1364
		14	A"	859	907	1.056	80	1365
		15	A"	840	830	0.988	80	1366
		16	A"	762	750	0.984	80	1367
		17	A"	665	647	0.973	80	1368
		18	A"	620	607	0.979	80	1369
		7	A'	1309	1252	0.957	80	1370
		8	A'	1234	1139	0.923	80	1371
		9	A'	1153	1086	0.942	80	1372
		10	A'	1143	1078	0.943	80	1373
		11	A'	1109	1046	0.943	80	1374
		12	A'	941	899	0.956	80	1375
CH2N4	1H-Tetrazole	10	A'	1033	969	0.938	81	1376
		11	A'	998	925	0.927	81	1377
		12	A"	863	906	1.050	81	1378
		13	A"	746	663	0.889	81	1379
		14	A"	700	658	0.940	81	1380
		15	A"	579	578	0.998	81	1381
		4	A'	1529	1384	0.905	81	1382
		5	A'	1348	1259	0.934	81	1383
		6	A'	1319	1159	0.879	81	1384
		7	A'	1186	1084	0.914	81	1385
		8	A'	1129	1015	0.899	81	1386
		9	A'	1103	1002	0.908	81	1387
		1	A'	3698	3447	0.932	81	1388
		2	A'	3336	3102	0.930	81	1389
		3	A'	1567	1441	0.920	81	1390
C4H4N2	Pyrazine	1	Ag	3233	3055	0.945	82	1391
		2	Ag	1687	1580	0.936	82	1392
		3	Ag	1288	1233	0.957	82	1393
		4	Ag	1064	1016	0.955	82	1394
		5	Ag	615	602	0.979	82	1395
		6	Au	980	960	0.980	82	1396
		19	B3g	3211	3040	0.947	82	1397
		20	B3g	1634	1525	0.933	82	1398
		21	B3g	1403	1346	0.960	82	1399
		22	B3g	727	704	0.969	82	1400
		23	B3u	810	785	0.969	82	1401
		24	B3u	434	418	0.964	82	1402
		13	B2g	961	983	1.023	82	1403
		14	B2g	756	756	1.000	82	1404
		15	B2u	3227	3069	0.951	82	1405
		16	B2u	1479	1411	0.954	82	1406
		17	B2u	1178	1149	0.975	82	1407
		18	B2u	1125	1063	0.945	82	1408
		7	Au	365	350	0.959	82	1409
		8	B1g	951	927	0.975	82	1410
		9	B1u	3212	3012	0.938	82	1411
		10	B1u	1558	1483	0.952	82	1412
		11	B1u	1190	1130	0.949	82	1413
		12	B1u	1057	1018	0.963	82	1414
N2H4	Hydrazine	1	A	3582	3398	0.949	83	1415
		2	A	3473	3329	0.959	83	1416
		3	A	1752	1642	0.937	83	1417
		4	A	1386	1275	0.920	83	1418
		5	A	1167	1076	0.922	83	1419
		6	A	912	780	0.855	83	1420
		7	A	417	377	0.904	83	1421
		8	B	3587	3350	0.934	83	1422
		9	B	3461	3314	0.958	83	1423
		10	B	1740	1628	0.936	83	1424
		11	B	1349	1275	0.945	83	1425
		12	B	1091	966	0.886	83	1426
CF2O	Carbonic difluoride	1	A1	2055	1928	0.938	84	1427
		2	A1	1003	965	0.962	84	1428
		3	A1	581	584	1.005	84	1429
		4	B1	783	774	0.988	84	1430
		5	B2	1343	1249	0.930	84	1431
		6	B2	629	626	0.996	84	1432
CH3CF3	Ethane, 1,1,1-trifluoro-	10	E	1027	964	0.939	85	1433
		11	E	545	540	0.992	85	1434
		12	E	370	365	0.988	85	1435
		4	A1	859	828	0.964	85	1436
		5	A1	611	606	0.992	85	1437
		6	A2	256	225	0.881	85	1438
		7	E	3212	3042	0.947	85	1439
		8	E	1537	1450	0.943	85	1440
		9	E	1336	1230	0.921	85	1441
		1	A1	3117	2974	0.954	85	1442
		2	A1	1498	1412	0.943	85	1443
		3	A1	1354	1278	0.944	85	1444
C2N2	Cyanogen	1	Σg	2476	2330	0.941	86	1445
		2	Σg	878	846	0.963	86	1446
		3	Σu	2275	2158	0.949	86	1447
		4	Πg	521	503	0.965	86	1448
		5	Πu	240	234	0.973	86	1449
CH2CCH2	allene	1	A1	3184	3015	0.947	87	1450
		2	A1	1532	1443	0.942	87	1451
		3	A1	1121	1073	0.957	87	1452
		4	B1	891	865	0.971	87	1453
		5	B2	3182	3007	0.945	87	1454
		6	B2	2088	1957	0.937	87	1455
		7	B2	1477	1398	0.947	87	1456
		8	E	3261	3086	0.946	87	1457
		9	E	1054	999	0.948	87	1458
		10	E	888	841	0.947	87	1459
		11	E	363	355	0.977	87	1460
CH2CO	Ketene	1	A1	3245	3070	0.946	88	1461
		2	A1	2273	2152	0.947	88	1462
		3	A1	1466	1388	0.947	88	1463
		4	A1	1196	1118	0.935	88	1464
		5	B1	624	588	0.942	88	1465
		6	B1	533	528	0.990	88	1466
		7	B2	3344	3166	0.947	88	1467
		8	B2	1032	977	0.946	88	1468
		9	B2	446	433	0.971	88	1469
OCS	Carbonyl sulfide	1	Σ	2170	2062	0.950	89	1470
		2	Σ	896	859	0.959	89	1471
		3	Π	511	520	1.018	89	1472
C5H12	Propane, 2,2-dimethyl-	1	A1	3070	2909	0.948	90	1473
		2	A1	1491	1381	0.926	90	1474
		3	A1	757	733	0.968	90	1475
		4	A2	217	198	0.911	90	1476
		5	E	3140	2955	0.941	90	1477
		6	E	1544	1451	0.940	90	1478
		19	T2	429	418	0.974	90	1479
		13	T2	3146	2959	0.940	90	1480
		14	T2	3061	2876	0.940	90	1481
		15	T2	1569	1475	0.940	90	1482
		16	T2	1456	1372	0.942	90	1483
		17	T2	1336	1256	0.940	90	1484
		18	T2	970	925	0.953	90	1485
		7	E	1120	999	0.892	90	1486
		8	E	342	335	0.981	90	1487
		9	T1	3139	2975	0.948	90	1488
		10	T1	1536	1461	0.951	90	1489
		11	T1	987	932	0.944	90	1490
		12	T1	290	203	0.699	90	1491
CH3CCCH3	2-Butyne	11	E'	1090	1054	0.967	91	1492
		12	E'	198	213	1.076	91	1493
		13	E"	3152	2966	0.941	91	1494
		14	E"	1536	1448	0.942	91	1495
		15	E"	1056	1029	0.975	91	1496
		16	E"	241	371	1.541	91	1497
		4	A1'	736	725	0.985	91	1498
		6	A2"	3077	2938	0.955	91	1499
		7	A2"	1467	1382	0.942	91	1500
		8	A2"	1195	1152	0.964	91	1501
		9	E'	3152	2973	0.943	91	1502
		10	E'	1537	1456	0.947	91	1503
		1	A1'	3076	2916	0.948	91	1504
		2	A1'	2402	2240	0.932	91	1505
		3	A1'	1471	1380	0.938	91	1506
C3O2	Carbon suboxide	1	Σg	2334	2196	0.941	92	1507
		2	Σg	803	786	0.979	92	1508
		3	Σu	2439	2258	0.926	92	1509
		4	Σu	1694	1573	0.929	92	1510
		5	Πg	601	573	0.953	92	1511
		6	Πu	588	550	0.935	92	1512
		7	Πu	78	61	0.779	92	1513
ClCN	chlorocyanogen	1	Σ	2345	2216	0.945	93	1514
		2	Σ	756	744	0.984	93	1515
		3	Π	363	378	1.042	93	1516
C5H6	1,3-Cyclopentadiene	1	A1	3265	3091	0.947	94	1517
		2	A1	3241	3075	0.949	94	1518
		3	A1	3068	2886	0.941	94	1519
		4	A1	1626	1500	0.922	94	1520
		5	A1	1491	1378	0.924	94	1521
		6	A1	1444	1365	0.945	94	1522
		25	B2	1147	1090	0.950	94	1523
		26	B2	1006	959	0.953	94	1524
		27	B2	826	805	0.975	94	1525
		19	B1	346	350	1.010	94	1526
		20	B2	3258	3105	0.953	94	1527
		21	B2	3232	3043	0.941	94	1528
		22	B2	1695	1580	0.932	94	1529
		23	B2	1361	1292	0.950	94	1530
		24	B2	1322	1239	0.937	94	1531
		13	A2	719	700	0.974	94	1532
		14	A2	509	516	1.015	94	1533
		15	B1	3104	2900	0.934	94	1534
		16	B1	965	925	0.958	94	1535
		17	B1	933	891	0.955	94	1536
		18	B1	685	664	0.969	94	1537
		7	A1	1163	1106	0.951	94	1538
		8	A1	1038	994	0.958	94	1539
		9	A1	956	915	0.957	94	1540
		10	A1	821	802	0.976	94	1541
		11	A2	1164	1100	0.945	94	1542
		12	A2	907	941	1.037	94	1543
CH3COF	Acetyl fluoride	10	A'	418	420	1.004	95	1544
		11	A"	3181	3004	0.944	95	1545
		12	A"	1526	1437	0.942	95	1546
		13	A"	1108	1054	0.951	95	1547
		14	A"	578	567	0.981	95	1548
		15	A"	145	123	0.848	95	1549
		4	A'	1526	1440	0.944	95	1550
		5	A'	1464	1378	0.941	95	1551
		6	A'	1286	1188	0.924	95	1552
		7	A'	1054	1000	0.949	95	1553
		8	A'	882	826	0.936	95	1554
		9	A'	611	598	0.978	95	1555
		1	A'	3224	3043	0.944	95	1556
		2	A'	3105	2955	0.952	95	1557
		3	A'	1987	1870	0.941	95	1558
CH2CHCHClCH3	1-Butene, 3-chloro-	1	?a	3273	3088	0.943	96	1559
		2	?a	3198	3017	0.943	96	1560
		3	?a	3185	3011	0.945	96	1561
		4	?a	3180	2990	0.940	96	1562
		5	?a	3167	2974	0.939	96	1563
		6	?a	3136	2967	0.946	96	1564
		25	?a	473	456	0.963	96	1565
		26	?a	332	319	0.962	96	1566
		27	?a	313	305	0.974	96	1567
		28	?a	292	283	0.968	96	1568
		29	?a	264	245	0.927	96	1569
		30	?a	96	92	0.958	96	1570
		19	?a	1025	988	0.964	96	1571
		20	?a	1009	966	0.957	96	1572
		21	?a	953	931	0.977	96	1573
		22	?a	908	864	0.952	96	1574
		23	?a	751	708	0.943	96	1575
		24	?a	664	625	0.942	96	1576
		13	?a	1374	1297	0.944	96	1577
		14	?a	1350	1283	0.951	96	1578
		15	?a	1323	1233	0.932	96	1579
		16	?a	1236	1174	0.950	96	1580
		17	?a	1151	1090	0.947	96	1581
		18	?a	1084	1025	0.945	96	1582
		7	?a	3085	2927	0.949	96	1583
		8	?a	1756	1645	0.937	96	1584
		9	?a	1546	1452	0.939	96	1585
		10	?a	1539	1447	0.940	96	1586
		11	?a	1500	1424	0.949	96	1587
		12	?a	1467	1375	0.937	96	1588
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3192	3033	0.950	97	1589
		2	A1	3179	2965	0.933	97	1590
		3	A1	3074	2878	0.936	97	1591
		4	A1	1789	1669	0.933	97	1592
		5	A1	1553	1448	0.932	97	1593
		6	A1	1477	1397	0.946	97	1594
		27	B2	1439	1397	0.971	97	1595
		28	B2	1188	1135	0.955	97	1596
		29	B2	1014	986	0.972	97	1597
		30	B2	575	583	1.015	97	1598
		20	B1	710	673	0.948	97	1599
		22	B2	3174	3033	0.956	97	1600
		23	B2	3158	2965	0.939	97	1601
		24	B2	3070	2900	0.944	97	1602
		25	B2	1544	1448	0.938	97	1603
		26	B2	1489	1420	0.954	97	1604
		13	A2	1090	1037	0.951	97	1605
		14	A2	1002	880	0.878	97	1606
		15	A2	387	396	1.023	97	1607
		17	B1	3131	2965	0.947	97	1608
		18	B1	1541	1448	0.940	97	1609
		19	B1	1102	986	0.895	97	1610
		7	A1	1330	1261	0.948	97	1611
		8	A1	1058	986	0.932	97	1612
		9	A1	894	880	0.984	97	1613
		10	A1	304	290	0.955	97	1614
		11	A2	3130	2988	0.955	97	1615
		12	A2	1536	1464	0.953	97	1616
CH2CCHCH3	1,2-Butadiene	1	A'	3179	3061	0.963	98	1617
		2	A'	3176	3010	0.948	98	1618
		3	A'	3165	2965	0.937	98	1619
		4	A'	3073	2905	0.945	98	1620
		5	A'	2098	1970	0.939	98	1621
		6	A'	1556	1453	0.934	98	1622
		19	A"	1097	1110	1.012	98	1623
		20	A"	1056	1011	0.958	98	1624
		21	A"	910	842	0.926	98	1625
		22	A"	544	523	0.962	98	1626
		23	A"	335	322	0.962	98	1627
		13	A'	892	859	0.963	98	1628
		14	A'	571	555	0.972	98	1629
		15	A'	210	210	1.001	98	1630
		16	A"	3252	3061	0.941	98	1631
		17	A"	3139	2965	0.945	98	1632
		18	A"	1537	1453	0.945	98	1633
		7	A'	1525	1437	0.942	98	1634
		8	A'	1467	1389	0.947	98	1635
		9	A'	1410	1330	0.943	98	1636
		10	A'	1181	1132	0.958	98	1637
		11	A'	1128	1074	0.952	98	1638
		12	A'	906	876	0.967	98	1639
C5H8	1,4-Pentadiene	1	A	3265	3080	0.943	99	1640
		2	A	3187	3012	0.945	99	1641
		3	A	3174	3012	0.949	99	1642
		4	A	3057	2900	0.949	99	1643
		5	A	1759	1644	0.935	99	1644
		6	A	1535	1433	0.934	99	1645
		31	B	614	721	1.175	99	1646
		32	B	459	421	0.917	99	1647
		33	B	96	331	3.454	99	1648
		25	B	1339	1280	0.956	99	1649
		26	B	1206	1060	0.879	99	1650
		27	B	1031	995	0.965	99	1651
		28	B	998	995	0.997	99	1652
		29	B	941	920	0.977	99	1653
		30	B	921	760	0.826	99	1654
		19	B	3186	3012	0.945	99	1655
		20	B	3174	3012	0.949	99	1656
		21	B	3102	2982	0.961	99	1657
		22	B	1751	1640	0.937	99	1658
		23	B	1497	1413	0.944	99	1659
		24	B	1364	1314	0.963	99	1660
		13	A	937	876	0.935	99	1661
		14	A	685	562	0.820	99	1662
		15	A	379	421	1.110	99	1663
		16	A	303	137	0.452	99	1664
		17	A	87	102	1.170	99	1665
		18	B	3265	3080	0.943	99	1666
		7	A	1490	1413	0.948	99	1667
		8	A	1350	1295	0.959	99	1668
		9	A	1296	1263	0.975	99	1669
		10	A	1115	1120	1.005	99	1670
		11	A	1030	995	0.966	99	1671
		12	A	942	918	0.974	99	1672
CH3F	Methyl fluoride	1	A1	3084	2930	0.950	100	1673
		2	A1	1546	1464	0.947	100	1674
		3	A1	1119	1049	0.937	100	1675
		4	E	3173	3006	0.947	100	1676
		5	E	1551	1467	0.946	100	1677
		6	E	1221	1182	0.968	100	1678
CH3PH2	Methyl phosphine	1	A'	3187	3000	0.941	101	1679
		2	A'	3093	2938	0.950	101	1680
		3	A'	2430	2297	0.945	101	1681
		4	A'	1529	1450	0.948	101	1682
		5	A'	1407	1238	0.880	101	1683
		6	A'	1135	1086	0.957	101	1684
		13	A"	1070	1017	0.951	101	1685
		15	A"	238	207	0.869	101	1686
		7	A'	1038	977	0.941	101	1687
		8	A'	765	740	0.967	101	1688
		9	A'	709	677	0.954	101	1689
		10	A"	3178	2992	0.941	101	1690
		11	A"	2440	2312	0.947	101	1691
		12	A"	1533	1450	0.946	101	1692
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3166	3011	0.951	102	1693
		2	Ag	3152	2954	0.937	102	1694
		3	Ag	3066	2874	0.937	102	1695
		4	Ag	1797	1680	0.935	102	1696
		5	Ag	1547	1457	0.942	102	1697
		6	Ag	1472	1385	0.941	102	1698
		27	Bu	1371	1311	0.956	102	1699
		28	Bu	1116	1072	0.960	102	1700
		29	Bu	1018	987	0.970	102	1701
		30	Bu	287	261	0.908	102	1702
		20	Bg	754	750	0.994	102	1703
		22	Bu	3171	3021	0.953	102	1704
		23	Bu	3150	2960	0.940	102	1705
		24	Bu	3066	2899	0.946	102	1706
		25	Bu	1552	1449	0.933	102	1707
		26	Bu	1472	1393	0.947	102	1708
		13	Au	1104	1057	0.957	102	1709
		14	Au	1007	964	0.957	102	1710
		15	Au	247	224	0.906	102	1711
		17	Bg	3130	2954	0.944	102	1712
		18	Bg	1534	1457	0.950	102	1713
		19	Bg	1096	1039	0.948	102	1714
		7	Ag	1366	1309	0.959	102	1715
		8	Ag	1202	1146	0.953	102	1716
		9	Ag	904	866	0.958	102	1717
		10	Ag	510	501	0.983	102	1718
		11	Au	3130	2960	0.946	102	1719
		12	Au	1534	1449	0.945	102	1720
CH3SSCH3	Disulfide, dimethyl	1	A	3199	2990	0.935	103	1721
		2	A	3184	2983	0.937	103	1722
		3	A	3095	2913	0.941	103	1723
		4	A	1530	1426	0.932	103	1724
		5	A	1517	1419	0.935	103	1725
		6	A	1432	1311	0.915	103	1726
		19	B	1425	1303	0.914	103	1727
		20	B	1029	955	0.928	103	1728
		21	B	1020	949	0.930	103	1729
		22	B	742	691	0.931	103	1730
		23	B	271	274	1.011	103	1731
		24	B	169	134	0.793	103	1732
		13	A	97	117	1.201	103	1733
		14	B	3199	2990	0.935	103	1734
		15	B	3184	2983	0.937	103	1735
		16	B	3093	2915	0.942	103	1736
		17	B	1534	1430	0.932	103	1737
		18	B	1510	1415	0.937	103	1738
		7	A	1029	955	0.928	103	1739
		8	A	1023	949	0.928	103	1740
		9	A	747	694	0.929	103	1741
		10	A	523	509	0.973	103	1742
		11	A	241	240	0.996	103	1743
		12	A	158	134	0.850	103	1744
CO	Carbon monoxide	1	Σ	2251	2170	0.964	104	1745
		1	Σ	2251	1743	0.774	104	1746
C3H7N	Cyclopropylamine	1	A'	3497	3348	0.958	105	1747
		2	A'	3279	3100	0.946	105	1748
		3	A'	3189	3032	0.951	105	1749
		4	A'	3124	2975	0.952	105	1750
		5	A'	1726	1617	0.937	105	1751
		6	A'	1571	1456	0.927	105	1752
		25	A"	875	830	0.948	105	1753
		26	A"	409	396	0.968	105	1754
		27	A"	291	254	0.872	105	1755
		19	A"	1506	1424	0.945	105	1756
		20	A"	1319	1104	0.837	105	1757
		21	A"	1236	1045	0.845	105	1758
		22	A"	1175	1026	0.874	105	1759
		23	A"	1117	940	0.842	105	1760
		24	A"	948	884	0.933	105	1761
		13	A'	851	805	0.946	105	1762
		14	A'	801	762	0.952	105	1763
		15	A'	420	408	0.972	105	1764
		16	A"	3585	3412	0.952	105	1765
		17	A"	3267	3100	0.949	105	1766
		18	A"	3182	3023	0.950	105	1767
		7	A'	1468	1374	0.936	105	1768
		8	A'	1285	1214	0.945	105	1769
		9	A'	1217	1168	0.960	105	1770
		10	A'	1114	1150	1.032	105	1771
		11	A'	1054	1020	0.968	105	1772
		12	A'	915	989	1.080	105	1773
C4H6	Cyclobutene	1	A1	3251	3060	0.941	106	1774
		2	A1	3092	2935	0.949	106	1775
		3	A1	1678	1570	0.935	106	1776
		4	A1	1552	1450	0.934	106	1777
		5	A1	1271	1276	1.004	106	1778
		6	A1	1169	1186	1.015	106	1779
		19	B2	3087	2916	0.945	106	1780
		20	B2	1529	1427	0.933	106	1781
		21	B2	1363	1294	0.949	106	1782
		22	B2	1273	1214	0.953	106	1783
		23	B2	934	888	0.951	106	1784
		24	B2	872	740	0.848	106	1785
		13	A2	308	325	1.054	106	1786
		14	B1	3146	2955	0.939	106	1787
		15	B1	1130	1074	0.950	106	1788
		16	B1	895	846	0.945	106	1789
		17	B1	661	635	0.960	106	1790
		18	B2	3220	3047	0.946	106	1791
		7	A1	1035	1113	1.075	106	1792
		8	A1	930	886	0.953	106	1793
		9	A2	3132	2955	0.943	106	1794
		10	A2	1206	1276	1.058	106	1795
		11	A2	1070	1081	1.011	106	1796
		12	A2	913	850	0.931	106	1797
H2CS	Thioformaldehyde	1	A1	3137	2971	0.947	107	1798
		2	A1	1562	1456	0.932	107	1799
		3	A1	1133	1059	0.935	107	1800
		4	B1	1033	990	0.959	107	1801
		5	B2	3226	3025	0.938	107	1802
		6	B2	1051	991	0.942	107	1803
CH3SiH3	methyl silane	1	A1	3079	2898	0.941	108	1804
		2	A1	2260	2166	0.958	108	1805
		3	A1	1374	1260	0.917	108	1806
		4	A1	961	940	0.979	108	1807
		5	A1	711	700	0.985	108	1808
		6	A2	198	187	0.945	108	1809
		7	E	3166	2982	0.942	108	1810
		8	E	2268	2169	0.956	108	1811
		9	E	1518	1403	0.924	108	1812
		10	E	974	980	1.007	108	1813
		11	E	928	868	0.935	108	1814
		12	E	533	540	1.013	108	1815
C4N2	2-Butynedinitrile	9	Πu	117	107	0.913	109	1816
		3	Σg	609	692	1.136	109	1817
		4	Σu	2382	2241	0.941	109	1818
		5	Σu	1169	1154	0.987	109	1819
		6	Πg	503	504	1.002	109	1820
		7	Πg	275	263	0.958	109	1821
		8	Πu	493	472	0.958	109	1822
		1	Σg	2465	2290	0.929	109	1823
		2	Σg	2245	2119	0.944	109	1824
BeO	beryllium oxide	1	Σ	1578	1457	0.923	110	1825
MgO	magnesium oxide	1	Σ	841	785	0.934	111	1826
NaOH	sodium hydroxide	1	Σ	3906	3637	0.931	112	1827
		2	Σ	613	540	0.881	112	1828
		3	Π	170	300	1.762	112	1829
H2	Hydrogen diatomic	1	Σg	4381	4401	1.005	113	1830
Si2H6	disilane	1	A1g	2255	2152	0.954	114	1831
		2	A1g	945	909	0.962	114	1832
		3	A1g	453	434	0.958	114	1833
		4	A1u	134	131	0.975	114	1834
		5	A2u	2246	2154	0.959	114	1835
		6	A2u	871	844	0.969	114	1836
		7	Eg	2262	2155	0.953	114	1837
		8	Eg	949	929	0.979	114	1838
		9	Eg	652	625	0.958	114	1839
		10	Eu	2270	2179	0.960	114	1840
		11	Eu	965	940	0.974	114	1841
		12	Eu	381	379	0.995	114	1842
CH3OCH2CN	Methoxyacetonitrile	1	A	3198	3018	0.944	115	1843
		2	A	3157	2945	0.933	115	1844
		3	A	3125	2922	0.935	115	1845
		4	A	3058	2245	0.734	115	1846
		5	A	3053	1472	0.482	115	1847
		6	A	2379	1439	0.605	115	1848
		19	A	603	1287	2.135	115	1849
		20	A	405	1161	2.870	115	1850
		21	A	355	1016	2.864	115	1851
		22	A	260	347	1.336	115	1852
		23	A	177	170	0.958	115	1853
		24	A	119	113	0.949	115	1854
		13	A	1256	586	0.467	115	1855
		14	A	1213	404	0.333	115	1856
		15	A	1197	243	0.203	115	1857
		16	A	1063	2985	2.808	115	1858
		17	A	979	2958	3.020	115	1859
		18	A	925	1452	1.569	115	1860
		7	A	1559	1431	0.918	115	1861
		8	A	1545	1368	0.885	115	1862
		9	A	1540	1199	0.779	115	1863
		10	A	1523	1127	0.740	115	1864
		11	A	1428	925	0.648	115	1865
		12	A	1342	890	0.663	115	1866
C5H8	1,3-Pentadiene, (E)-	31	A"	249	361	1.447	116	1867
		32	A"	199	129	0.650	116	1868
		25	A"	1097	1017	0.927	116	1869
		26	A"	1037	1002	0.966	116	1870
		27	A"	985	912	0.925	116	1871
		28	A"	922	899	0.975	116	1872
		29	A"	833	820	0.985	116	1873
		30	A"	639	615	0.962	116	1874
		19	A'	934	862	0.923	116	1875
		20	A'	489	483	0.987	116	1876
		21	A'	461	418	0.908	116	1877
		22	A'	200	212	1.058	116	1878
		23	A"	3129	2971	0.950	116	1879
		24	A"	1532	1453	0.948	116	1880
		13	A'	1371	1316	0.960	116	1881
		14	A'	1354	1299	0.959	116	1882
		15	A'	1334	1280	0.959	116	1883
		16	A'	1240	1166	0.941	116	1884
		17	A'	1132	1037	0.916	116	1885
		18	A'	1015	985	0.970	116	1886
		7	A'	3065	2919	0.952	116	1887
		8	A'	1789	1661	0.929	116	1888
		9	A'	1717	1610	0.938	116	1889
		10	A'	1548	1433	0.926	116	1890
		11	A'	1493	1422	0.952	116	1891
		12	A'	1470	1385	0.942	116	1892
		1	A'	3271	3090	0.945	116	1893
		2	A'	3188	3015	0.946	116	1894
		3	A'	3177	3015	0.949	116	1895
		4	A'	3170	3015	0.951	116	1896
		5	A'	3166	3015	0.952	116	1897
		6	A'	3152	2940	0.933	116	1898
CH2NH	Methanimine	1	A'	3439	3263	0.949	117	1899
		2	A'	3203	3024	0.944	117	1900
		3	A'	3099	2914	0.940	117	1901
		4	A'	1743	1638	0.940	117	1902
		5	A'	1528	1452	0.950	117	1903
		6	A'	1417	1344	0.949	117	1904
		7	A'	1099	1058	0.963	117	1905
		8	A"	1187	1127	0.950	117	1906
		9	A"	1096	1061	0.968	117	1907
CN	Cyano radical	1	Σ	2663	2069	0.777	118	1908
CF2	Difluoromethylene	1	A1	1297	1225	0.945	119	1909
		1	A1	1179	1225	1.039	119	1910
		2	A1	673	667	0.991	119	1911
		2	A1	514	667	1.298	119	1912
		3	B2	1201	1114	0.928	119	1913
		3	B2	1379	1114	0.808	119	1914
CF3	Trifluoromethyl radical	1	A1	1136	1089	0.958	120	1915
		2	A1	709	701	0.989	120	1916
		3	E	1347	1260	0.936	120	1917
		4	E	509	509	0.999	120	1918
C4H9N	Cyclobutylamine	1	A'	3482	3345	0.961	121	1919
		2	A'	3179	2975	0.936	121	1920
		3	A'	3148	2950	0.937	121	1921
		4	A'	3116	2918	0.936	121	1922
		5	A'	3098	2905	0.938	121	1923
		6	A'	3026	2887	0.954	121	1924
		31	A"	1062	925	0.871	121	1925
		32	A"	975	912	0.935	121	1926
		33	A"	953	883	0.926	121	1927
		34	A"	800	788	0.986	121	1928
		35	A"	397	354	0.891	121	1929
		36	A"	298	240	0.805	121	1930
		25	A"	1527	1452	0.951	121	1931
		26	A"	1396	1213	0.869	121	1932
		27	A"	1315	1185	0.901	121	1933
		28	A"	1296	1168	0.901	121	1934
		29	A"	1259	1036	0.823	121	1935
		30	A"	1199			121	1936
		19	A'	692	606	0.876	121	1937
		20	A'	416	448	1.076	121	1938
		21	A'	187	174	0.929	121	1939
		22	A"	3571	3411	0.955	121	1940
		23	A"	3151	2970	0.942	121	1941
		24	A"	3093	2957	0.956	121	1942
		13	A'	1203	1137	0.945	121	1943
		14	A'	1127	1120	0.994	121	1944
		15	A'	1004	1050	1.046	121	1945
		16	A'	935	965	1.032	121	1946
		17	A'	915	788	0.861	121	1947
		18	A'	864	752	0.871	121	1948
		7	A'	1723	1614	0.937	121	1949
		8	A'	1562	1467	0.939	121	1950
		9	A'	1533	1443	0.941	121	1951
		10	A'	1439	1390	0.966	121	1952
		11	A'	1339	1291	0.964	121	1953
		12	A'	1275	1237	0.970	121	1954
SF6	Sulfur Hexafluoride	1	A1g	774	774	1.000	122	1955
		2	Eg	686	642	0.935	122	1956
		3	T1u	1023	948	0.926	122	1957
		4	T1u	588	616	1.046	122	1958
		5	T2g	500	525	1.051	122	1959
		6	T2u	336	347	1.034	122	1960
HCO	Formyl radical	1	A'	2721	2434	0.895	123	1961
		2	A'	2038	1868	0.916	123	1962
		3	A'	1145	1081	0.944	123	1963
ClNO	Nitrosyl chloride	1	A'	1892	1800	0.951	124	1964
		2	A'	636	596	0.936	124	1965
		3	A'	345	332	0.961	124	1966
C3H4	cyclopropene	1	A1	3353	3158	0.942	125	1967
		2	A1	3106	2909	0.937	125	1968
		3	A1	1762	1653	0.938	125	1969
		4	A1	1576	1483	0.941	125	1970
		5	A1	1213	1110	0.915	125	1971
		6	A1	959	905	0.944	125	1972
		13	B2	1118	1043	0.933	125	1973
		14	B2	1077	1011	0.939	125	1974
		15	B2	827	769	0.930	125	1975
		7	A2	1043	996	0.955	125	1976
		8	A2	835	820	0.982	125	1977
		9	B1	3173	2995	0.944	125	1978
		10	B1	1143	1088	0.952	125	1979
		11	B1	584	569	0.975	125	1980
		12	B2	3307	3124	0.945	125	1981
C3H3	Propargyl radical	1	A1	3532	3322	0.941	126	1982
		6	B1	629	687	1.092	126	1983
		7	B1	549	490	0.892	126	1984
CS	carbon monosulfide	1	Σ	1364	1285	0.942	127	1985
HO2	Hydroperoxy radical	1	A'	3631	3436	0.946	128	1986
		2	A'	1500	1392	0.928	128	1987
		3	A'	1192	1098	0.921	128	1988
CH	Methylidyne	1	Σ	2837	2861	1.009	129	1989
		1	Σ	3202	2861	0.893	129	1990
		1	Σ	2837	3145	1.109	129	1991
		1	Σ	3202	3145	0.982	129	1992
		1	Σ	2837	2931	1.033	129	1993
		1	Σ	3202	2931	0.915	129	1994
OH	Hydroxyl radical	1	Σ	3681	3738	1.016	130	1995
NF2	Difluoroamino radical	1	A1	1148	1075	0.936	131	1996
		2	A1	584	573	0.982	131	1997
		3	B2	1053	942	0.895	131	1998
CF	Fluoromethylidyne	1	Σ	1343	1308	0.974	132	1999
CCl	carbon monochloride	1	Σ	881	877	0.995	133	2000
SiH2Cl2	dichlorosilane	1	A1	2326	2224	0.956	134	2001
		2	A1	977	954	0.976	134	2002
		3	A1	543	527	0.971	134	2003
		4	A1	192	188	0.979	134	2004
		5	A2	735	710	0.966	134	2005
		6	B1	2344	2237	0.954	134	2006
		7	B1	615	602	0.979	134	2007
		8	B2	911	876	0.962	134	2008
		9	B2	611	590	0.965	134	2009
C4H5N	Cyclopropanecarbonitrile	1	A'	3287	3120	0.949	135	2010
		2	A'	3224	3052	0.947	135	2011
		3	A'	3197	3044	0.952	135	2012
		4	A'	2381	2264	0.951	135	2013
		5	A'	1566	1468	0.938	135	2014
		6	A'	1434	1344	0.937	135	2015
		19	A"	1158	1070	0.924	135	2016
		20	A"	1132	1088	0.961	135	2017
		21	A"	964	880	0.913	135	2018
		22	A"	864	821	0.950	135	2019
		23	A"	546	543	0.994	135	2020
		24	A"	216	222	1.026	135	2021
		13	A'	532	527	0.991	135	2022
		14	A'	213	222	1.042	135	2023
		15	A"	3276	3094	0.944	135	2024
		16	A"	3191	3040	0.953	135	2025
		17	A"	1519	1442	0.950	135	2026
		18	A"	1237	1180	0.954	135	2027
		7	A'	1260	1195	0.948	135	2028
		8	A'	1173	1125	0.959	135	2029
		9	A'	1125	1049	0.932	135	2030
		10	A'	998	941	0.943	135	2031
		11	A'	836	808	0.966	135	2032
		12	A'	780	736	0.944	135	2033
C4H6	Methylenecyclopropane	1	A1	3179	3010	0.947	136	2034
		2	A1	3163	3002	0.949	136	2035
		3	A1	1891	1743	0.922	136	2036
		4	A1	1539	1437	0.934	136	2037
		5	A1	1488	1410	0.948	136	2038
		6	A1	1106	1036	0.937	136	2039
		19	B2	3160	2999	0.949	136	2040
		20	B2	1503	1353	0.900	136	2041
		21	B2	1184	1174	0.991	136	2042
		22	B2	1117	1125	1.007	136	2043
		23	B2	937	792	0.845	136	2044
		24	B2	361	290	0.804	136	2045
		13	B1	3247	3071	0.946	136	2046
		14	B1	1132	1072	0.947	136	2047
		15	B1	915	889	0.972	136	2048
		16	B1	785	748	0.953	136	2049
		17	B1	286	360	1.257	136	2050
		18	B2	3261	3086	0.946	136	2051
		7	A1	1086	1002	0.923	136	2052
		8	A1	769	723	0.940	136	2053
		9	A2	3236	3051	0.943	136	2054
		10	A2	1205	1144	0.949	136	2055
		11	A2	983	937	0.953	136	2056
		12	A2	635	616	0.970	136	2057
HCP	HCP	1	Σ	3394	3217	0.948	137	2058
		2	Σ	1340	1278	0.954	137	2059
		3	Π	713	674	0.946	137	2060
SO2	Sulfur dioxide	1	A1	1206	1151	0.955	138	2061
		2	A1	526	518	0.984	138	2062
		3	B2	1420	1362	0.959	138	2063
SO3	Sulfur trioxide	1	A1'	1095	1065	0.973	139	2064
		2	A2"	488	498	1.021	139	2065
		3	E'	1436	1391	0.969	139	2066
		4	E'	525	530	1.010	139	2067
AlCl3	Aluminum trichloride	1	A1'	396	375	0.947	140	2068
		2	A2"	209	183	0.875	140	2069
		3	E'	644	595	0.923	140	2070
		4	E'	154	150	0.975	140	2071
LiCl	lithium chloride	1	Σ	638	643	1.008	141	2072
LiH	Lithium Hydride	1	Σ	1348	1405	1.042	142	2073
ClFO3	Perchloryl fluoride	1	A1	1083	1061	0.980	143	2074
		2	A1	776	715	0.921	143	2075
		3	A1	538	549	1.020	143	2076
		4	E	1324	1315	0.993	143	2077
		5	E	572	589	1.030	143	2078
		6	E	379	405	1.069	143	2079
SiO2	silicon dioxide	2	Σu	1496	1416	0.947	144	2080
		3	Πu	283	273	0.962	144	2081
BF3	Borane, trifluoro-	1	A1'	902	888	0.985	145	2082
		2	A2"	708	691	0.976	145	2083
		3	E'	1516	1449	0.956	145	2084
		4	E'	486	480	0.987	145	2085
NaH	sodium hydride	1	Σ	1138	1172	1.030	146	2086
HCl	Hydrogen chloride	1	Σ	2996	2991	0.998	147	2087
NaCl	Sodium Chloride	1	Σ	371	365	0.984	148	2088
PF5	Phosphorus pentafluoride	1	A1'	819	816	0.997	149	2089
		2	A1'	693	648	0.935	149	2090
		3	A2"	1034	947	0.916	149	2091
		4	A2"	562	575	1.024	149	2092
		5	E'	1061	1024	0.965	149	2093
		6	E'	523	533	1.019	149	2094
		7	E'	184	174	0.944	149	2095
		8	E"	495	520	1.051	149	2096
HF	Hydrogen fluoride	1	Σ	4042	4138	1.024	150	2097
NH3	Ammonia	1	A1	3472	3337	0.961	151	2098
		2	A1	1180	950	0.805	151	2099
		3	E	3613	3444	0.953	151	2100
		4	E	1753	1627	0.928	151	2101
H2SO4	Sulfuric acid	1	A	3746	3563	0.951	152	2102
		2	A	1246	1216	0.976	152	2103
		3	A	1226	1136	0.926	152	2104
		4	A	843	831	0.986	152	2105
		5	A	549	548	0.999	152	2106
		6	A	438	422	0.962	152	2107
		13	B	547	558	1.020	152	2108
		14	B	492	506	1.028	152	2109
		15	B	324	288	0.887	152	2110
		7	A	367	379	1.031	152	2111
		8	A	245	224	0.913	152	2112
		9	B	3742	3567	0.953	152	2113
		10	B	1509	1452	0.962	152	2114
		11	B	1239	1157	0.934	152	2115
		12	B	906	882	0.973	152	2116
NaF	sodium fluoride	1	Σ	587	536	0.912	153	2117
MgH2	magnesium dihydride	2	Σu	1594	1572	0.986	154	2118
		3	Πu	448	440	0.981	154	2119
HNO3	Nitric acid	1	A'	3714	3550	0.956	155	2120
		2	A'	1893	1708	0.902	155	2121
		3	A'	1444	1331	0.922	155	2122
		4	A'	1406	1325	0.942	155	2123
		5	A'	983	879	0.894	155	2124
		6	A'	695	647	0.931	155	2125
		7	A'	606	579	0.955	155	2126
		8	A"	790	762	0.965	155	2127
		9	A"	502	456	0.909	155	2128
PCl3	Phosphorus trichloride	1	A1	526	504	0.959	156	2129
		2	A1	270	252	0.934	156	2130
		3	E	527	482	0.914	156	2131
		4	E	191	198	1.039	156	2132
H2O2	Hydrogen peroxide	1	A	3751	3599	0.959	157	2133
		2	A	1492	1402	0.940	157	2134
		3	A	965	877	0.909	157	2135
		4	A	357	371	1.039	157	2136
		5	B	3754	3608	0.961	157	2137
		6	B	1357	1266	0.933	157	2138
N2	Nitrogen diatomic	1	Σg	2434	2359	0.969	158	2139
H2O	Water	1	A1	3772	3657	0.969	159	2140
		2	A1	1748	1595	0.913	159	2141
		3	B2	3898	3756	0.964	159	2142
F2	Fluorine diatomic	1	Σg	1005	917	0.912	160	2143
Cl2	Chlorine diatomic	1	Σg	532	560	1.051	161	2144
H2S	Hydrogen sulfide	1	A1	2733	2615	0.957	162	2145
		2	A1	1265	1183	0.935	162	2146
		3	B2	2756	2626	0.953	162	2147
F2O	Difluorine monoxide	1	A1	997	928	0.931	163	2148
		2	A1	478	461	0.965	163	2149
		3	B2	963	831	0.863	163	2150
NF3	Nitrogen trifluoride	1	A1	1090	1032	0.947	164	2151
		2	A1	669	647	0.967	164	2152
		3	E	1027	907	0.884	164	2153
		4	E	505	492	0.974	164	2154
PF3	Phosphorus trifluoride	4	E	334	344	1.030	165	2155
		1	A1	927	892	0.962	165	2156
		2	A1	478	487	1.019	165	2157
		3	E	911	860	0.944	165	2158
SiF4	Silicon tetrafluoride	1	A1	810	800	0.988	166	2159
		2	E	264	268	1.017	166	2160
		3	T2	1067	1032	0.967	166	2161
		4	T2	390	389	0.997	166	2162
AlH3	aluminum trihydride	2	A2"	709	698	0.984	167	2163
		3	E'	1950	1883	0.965	167	2164
		4	E'	793	783	0.988	167	2165
		1	A1'	1933	1900	0.983	167	2166
BeH2	beryllium dihydride	2	Σu	2274	2159	0.950	168	2167
		3	Πu	722	698	0.967	168	2168
HSO3F	Fluorosulfonic acid	7	A	547	562	1.027	169	2169
		8	A	534	551	1.032	169	2170
		9	A	508	518	1.019	169	2171
		10	A	413	409	0.990	169	2172
		11	A	364	390	1.070	169	2173
		12	A	280	266	0.951	169	2174
		1	A	3737	3602	0.964	169	2175
		2	A	1521	1486	0.977	169	2176
		3	A	1269	1243	0.979	169	2177
		4	A	1234	1150	0.932	169	2178
		5	A	916	896	0.978	169	2179
		6	A	854	823	0.963	169	2180
LiF	lithium fluoride	1	Σ	1011	911	0.901	170	2181
FNO	Nitrosyl fluoride	1	A'	1893	1844	0.974	171	2182
		2	A'	871	766	0.879	171	2183
		3	A'	607	520	0.856	171	2184
ClF	Chlorine monofluoride	1	Σ	802	783	0.977	172	2185
ClF3	Chlorine trifluoride	1	A1	798	752	0.942	173	2186
		2	A1	588	529	0.899	173	2187
		3	A1	355	328	0.925	173	2188
		4	B1	329	328	0.996	173	2189
		5	B2	806	702	0.871	173	2190
		6	B2	451	442	0.980	173	2191
HOCl	hypochlorous acid	1	A'	3746	3609	0.964	174	2192
		2	A'	1335	1239	0.927	174	2193
		3	A'	752	724	0.963	174	2194
Cl2O	Dichlorine monoxide	1	A1	667	639	0.958	175	2195
		2	A1	307	296	0.963	175	2196
		3	B2	745	686	0.921	175	2197
SO2Cl2	Sulfuryl chloride	1	A1	1223	1205	0.985	176	2198
		2	A1	576	577	1.002	176	2199
		3	A1	408	408	0.999	176	2200
		4	A1	211	218	1.031	176	2201
		5	A2	274	282	1.030	176	2202
		6	B1	615	586	0.953	176	2203
		7	B1	387	388	1.004	176	2204
		8	B2	1473	1434	0.974	176	2205
		9	B2	365	362	0.991	176	2206
PH3	Phosphine	1	A1	2440	2323	0.952	177	2207
		2	A1	1061	992	0.935	177	2208
		3	E	2455	2328	0.948	177	2209
		4	E	1152	1118	0.970	177	2210
SiH4	Silane	1	A1	2270	2187	0.963	178	2211
		2	E	981	975	0.994	178	2212
		3	T2	2287	2191	0.958	178	2213
		4	T2	932	914	0.981	178	2214
N2O	Nitrous oxide	1	Σ	2384	2224	0.933	179	2215
		2	Σ	1360	1285	0.945	179	2216
		3	Π	606	589	0.972	179	2217
SiHCl3	Trichlorosilane	1	A1	2364	2261	0.956	180	2218
		2	A1	509	499	0.980	180	2219
		3	A1	261	254	0.972	180	2220
		4	E	837	811	0.969	180	2221
		5	E	625	600	0.961	180	2222
		6	E	179	176	0.981	180	2223
Cl3PO	Phosphoryl chloride	1	A1	1349	1322	0.980	181	2224
		2	A1	498	481	0.966	181	2225
		3	A1	280	266	0.950	181	2226
		4	E	624	590	0.945	181	2227
		5	E	343	333	0.971	181	2228
		6	E	192	187	0.972	181	2229
SiCl4	Silane, tetrachloro-	1	A1	432	424	0.980	182	2230
		2	E	151	150	0.992	182	2231
		3	T2	645	621	0.963	182	2232
		4	T2	229	221	0.967	182	2233
PCl5	Phosphorus pentachloride	1	A1'	403	395	0.981	183	2234
		8	E"	270	261	0.965	183	2235
		2	A1'	298	370	1.243	183	2236
		3	A2"	478	465	0.973	183	2237
		4	A2"	313	299	0.955	183	2238
		5	E'	601	592	0.985	183	2239
		6	E'	280	273	0.975	183	2240
		7	E'	98	100	1.023	183	2241
OClO	Chlorine dioxide	1	A1	985	946	0.960	184	2242
		2	A1	447	448	1.001	184	2243
		3	B2	1154	1110	0.962	184	2244
SiO	Silicon monoxide	1	Σ	1291	1242	0.962	185	2245
BCl3	Borane, trichloro-	1	A1'	495	471	0.952	186	2246
		2	A2"	478	460	0.962	186	2247
		3	E'	1007	956	0.949	186	2248
		4	E'	271	243	0.896	186	2249
BHCl2	Borane, dichloro-	1	A1	2760	2617	0.948	187	2250
		2	A1	767	740	0.964	187	2251
		4	B1	819	784	0.958	187	2252
		5	B2	1159	1089	0.939	187	2253
		6	B2	946	892	0.943	187	2254
SiF	silicon monofluoride	1	Σ	893	857	0.960	188	2255
MgS	magnesium sulfide	1	Σ	520	529	1.017	189	2256
SiN	Silicon nitride	1	Σ	1359	1151	0.847	190	2257
C2	Carbon diatomic	1	Σg	1932	1855	0.960	191	2258
		1	Σg	1721	1855	1.078	191	2259
LiO	lithium oxide	1	Σ	857	815	0.951	192	2260
P2	Phosphorus diatomic	1	Σg	803	781	0.972	193	2261
P4	Phosphorus tetramer	1	A1	642	601	0.935	194	2262
		2	E	378	361	0.956	194	2263
		3	T2	486	467	0.960	194	2264
BS	boron sulfide	1	Σ	1240	1180	0.952	195	2265
AlS	Aluminum sulfide	1	Σ	635	617	0.972	196	2266
CP	Carbon monophosphide	1	Σ	1186	1240	1.045	197	2267
NaO	sodium monoxide	1	Σ	502	492	0.982	198	2268
SiS	silicon monosulfide	1	Σ	787	750	0.953	199	2269
BO	boron monoxide	1	Σ	1998	1885	0.943	200	2270
Si2	Silicon diatomic	1	Σg	521	511	0.981	201	2271
		1	Σg	600	511	0.852	201	2272
BH3	boron trihydride	2	A2"	1169	1148	0.982	202	2273
		3	E'	2747	2602	0.947	202	2274
		4	E'	1231	1197	0.972	202	2275
ClNO2	Nitryl chloride	1	A1	1397	1267	0.907	203	2276
		2	A1	826	793	0.960	203	2277
		3	A1	414	364	0.878	203	2278
		4	B1	690	652	0.944	203	2279
		5	B2	1871	1684	0.900	203	2280
		6	B2	437	408	0.933	203	2281
HCF	Fluoromethylene	2	A'	1307	1403	1.074	204	2282
		3	A'	1259	1189	0.944	204	2283
		3	A'	1154	1189	1.030	204	2284
		1	A'	2804	2643	0.943	204	2285
		1	A'	3195	2643	0.827	204	2286
		2	A'	1467	1403	0.957	204	2287
H2S2	HSSH	1	A	2701	2556	0.946	205	2288
		2	A	940	882	0.938	205	2289
		3	A	527	515	0.977	205	2290
		4	A	440	417	0.949	205	2291
		5	B	2703	2559	0.947	205	2292
		6	B	940	878	0.934	205	2293
SiH3Cl	chlorosilane	1	A1	2296	2201	0.959	206	2294
		2	A1	979	949	0.970	206	2295
		3	A1	566	551	0.973	206	2296
		4	E	2314	2195	0.949	206	2297
		5	E	968	954	0.985	206	2298
		6	E	677	664	0.980	206	2299
F3PO	Phosphoryl fluoride	1	A1	1457	1417	0.972	207	2300
		2	A1	884	873	0.988	207	2301
		3	A1	472	472	1.000	207	2302
		4	E	1020	991	0.971	207	2303
		5	E	467	482	1.032	207	2304
		6	E	324	336	1.038	207	2305
AlFCl2	Aluminum dichloride fluoride	1	A1	929	850	0.915	208	2306
		2	A1	451	450	0.997	208	2307
		3	A1	159	150	0.942	208	2308
		4	B1	241	220	0.914	208	2309
		5	B2	655	610	0.932	208	2310
		6	B2	213	200	0.940	208	2311
SiH3F	monofluorosilane	1	A1	2302	2206	0.958	209	2312
		2	A1	1046	990	0.947	209	2313
		3	A1	903	872	0.966	209	2314
		4	E	2313	2196	0.950	209	2315
		5	E	977	956	0.979	209	2316
		6	E	755	728	0.964	209	2317
SiCl2	Dichlorosilylene	1	A1	542	522	0.963	210	2318
		2	A1	209	201	0.961	210	2319
		3	B2	539	509	0.944	210	2320
AlCl	Aluminum monochloride	1	Σ	499	482	0.966	211	2321
AlF	Aluminum monofluoride	1	Σ	847	802	0.947	212	2322
BeF	Beryllium monofluoride	1	Σ	1293	1247	0.964	213	2323
BeH	beryllium monohydride	1	Σ	2079	2061	0.991	214	2324
BeS	beryllium sulfide	1	Σ	1044	998	0.956	215	2325
B2Cl4	Diboron tetrachloride	1	A1	1181	1122	0.950	216	2326
		2	A1	421	401	0.952	216	2327
		3	A1	181	176	0.974	216	2328
		5	B2	766	728	0.950	216	2329
		6	B2	308	289	0.938	216	2330
		7	E	975	917	0.941	216	2331
		8	E	519	512	0.986	216	2332
		9	E	104	104	0.997	216	2333
BHF2	Difluoroborane	1	A1	2777	2621	0.944	217	2334
		2	A1	1191	1164	0.977	217	2335
		3	A1	547	542	0.992	217	2336
		4	B1	966	924	0.956	217	2337
		5	B2	1485	1402	0.944	217	2338
PH2	Phosphino radical	1	A1	2405	2310	0.960	218	2339
		2	A1	1156	1102	0.954	218	2340
SiH3	silyl	1	A1	2244	2136	0.952	219	2341
		2	A1	776	728	0.938	219	2342
		3	E	2284	2185	0.957	219	2343
		4	E	947	922	0.974	219	2344
BH	Boron monohydride	1	Σ	2367	2367	1.000	220	2345
NH2	Amino radical	1	A1	3358	3219	0.959	221	2346
		2	A1	1628	1497	0.920	221	2347
		3	B2	3467	3301	0.952	221	2348
NH	Imidogen	1	Σ	3265	3283	1.005	222	2349
		1	Σ	3309	3283	0.992	222	2350
		1	Σ	3265	3314	1.015	222	2351
		1	Σ	3309	3314	1.001	222	2352
SiH	Silylidyne	1	Σ	2050	2043	0.996	223	2353
N2F2	Dinitrogen difluoride, (E)-	1	Ag	1656	1523	0.920	224	2354
		2	Ag	1113	1018	0.915	224	2355
		3	Ag	628	603	0.960	224	2356
		4	Au	374	364	0.973	224	2357
		5	Bu	1077	991	0.920	224	2358
		6	Bu	436	423	0.971	224	2359
BeCl	beryllium chloride	1	Σ	882	847	0.960	225	2360
AlF2Cl	Aluminum chloride difluoride	1	A1	866	820	0.947	226	2361
		2	A1	525	500	0.952	226	2362
		3	A1	250	250	1.000	226	2363
		4	B1	274	260	0.950	226	2364
		5	B2	994	900	0.905	226	2365
		6	B2	194	200	1.029	226	2366
HPO	HPO	1	A'	2216	2095	0.945	227	2367
		2	A'	1217	1188	0.976	227	2368
		3	A'	1034	986	0.953	227	2369
SiH2	silicon dihydride	1	A1	2088	1996	0.956	228	2370
		1	A1	2222	1996	0.898	228	2371
		2	A1	1034	999	0.966	228	2372
		2	A1	899	999	1.111	228	2373
		3	B2	2094	1993	0.952	228	2374
		3	B2	2284	1993	0.872	228	2375
SO	Sulfur monoxide	1	Σ	1175	1151	0.979	229	2376
		1	Σ	1110	1151	1.037	229	2377
SH	Mercapto radical	1	Σ	2697	2696	1.000	230	2378
SiCl	Clorosilylidyne	1	Σ	544	536	0.984	231	2379
NF	nitrogen fluoride	1	Σ	1180	1141	0.967	232	2380
		1	Σ	1244	1141	0.917	232	2381
PH	phosphorus monohydride	1	Σ	2357	2364	1.003	233	2382
		1	Σ	2385	2364	0.991	233	2383
		1	Σ	2357	2415	1.025	233	2384
		1	Σ	2385	2415	1.013	233	2385
		1	Σ	2357	2403	1.019	233	2386
		1	Σ	2385	2403	1.007	233	2387
AlH	aluminum monohydride	1	Σ	1693	1682	0.994	234	2388
HOF	Hypofluorous acid	1	A'	3727	3537	0.949	235	2389
		2	A'	1433	1393	0.972	235	2390
		3	A'	1005	886	0.882	235	2391
HNO	Nitrosyl hydride	1	A'	2961	2684	0.907	236	2392
		2	A'	1688	1565	0.927	236	2393
		3	A'	1600	1501	0.938	236	2394
MgH	magnesium monohydride	1	Σ	1451	1493	1.029	237	2395
Li2	Lithium diatomic	1	Σg	346	351	1.016	238	2396
BH2	boron dihydride	2	A1	1056	954	0.903	239	2397
AlH2	aluminum dihydride	1	A1	1852	1770	0.956	240	2398
		2	A1	770	760	0.987	240	2399
		3	B2	1892	1807	0.955	240	2400
HBS	hydrogen boron sulfide	1	Σ	2873	2736	0.952	241	2401
		2	Σ	1239	1172	0.946	241	2402
MgF	Magnesium monofluoride	1	Σ	762	712	0.934	242	2403
MgCl	magnesium monochloride	1	Σ	472	462	0.978	243	2404
ClO	Monochlorine monoxide	1	Σ	833	854	1.025	244	2405
SCl	sulfur monochloride	1	Σ	562	575	1.023	245	2406
PF	phosphorus monofluoride	1	Σ	872	847	0.971	246	2407
		1	Σ	885	847	0.957	246	2408
SF	Monosulfur monofluoride	1	Σ	859	838	0.975	247	2409
PCl	phosphorus chloride	1	Σ	546	577	1.057	248	2410
		1	Σ	569	577	1.013	248	2411
PN	Phosphorus mononitride	1	Σ	1379	1337	0.970	249	2412
BCl	boron monochloride	1	Σ	864	840	0.972	250	2413
HBO	Boron hydride oxide	1	Σ	2944	2850	0.968	251	2414
		2	Σ	1907	1826	0.957	251	2415
		3	Π	770	756	0.981	251	2416
BeOH	beryllium hydroxide	2	A'	1287	1246	0.968	252	2417
SSO	Disulfur monoxide	1	A'	1224	1166	0.953	253	2418
		2	A'	725	679	0.937	253	2419
		3	A'	393	380	0.968	253	2420
S2	Sulfur diatomic	1	Σg	736	726	0.986	254	2421
		1	Σg	708	726	1.025	254	2422
Na2	Sodium diatomic	1	Σg	157	159	1.014	255	2423
ClS2	Sulfur chloride	1	A'	627	662	1.055	256	2424
		2	A'	455	450	0.990	256	2425
		3	A'	220	196	0.891	256	2426

How do we calculate the scaling factor?