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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at HSEh1PBE/6-31G*

Scale factor	How many		Source
	Molecules	Vibrations
0.951 ± 0.019	198	2990	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	2	A1	1880	1746	0.929	1	1
		5	B2	2999	2843	0.948	1	2
CCl4	Carbon tetrachloride	1	A1	471	459	0.975	2	3
		2	E	224	217	0.969	2	4
		3	T2	788	776	0.985	2	5
		4	T2	325	314	0.966	2	6
C3H4O2	β–Propiolactone	1	A'	3133	3001	0.958	3	7
		4	A'	1551	1475	0.951	3	8
		7	A'	1244	1199	0.964	3	9
		9	A'	1046	1005	0.961	3	10
		10	A'	994	924	0.930	3	11
		12	A'	765	746	0.975	3	12
		13	A'	500	513	1.026	3	13
		15	A"	3181	3000	0.943	3	14
		16	A"	1215	1184	0.974	3	15
		18	A"	1075	1046	0.973	3	16
		21	A"	183	113	0.617	3	17
CH3CH2OH	Ethanol	1	A'	3818	3653	0.957	4	18
		3	A'	3081	2939	0.954	4	19
		6	A'	1529	1464	0.957	4	20
		9	A'	1300	1256	0.967	4	21
		12	A'	927	888	0.957	4	22
		14	A"	3167	2991	0.945	4	23
		15	A"	3033	2910	0.959	4	24
		17	A"	1316	1275	0.969	4	25
		18	A"	1197	1161	0.970	4	26
		20	A"	307			4	27
		21	A"	254			4	28
HCOOH	Formic acid	1	A'	3724	3570	0.959	5	29
		3	A'	1889	1770	0.937	5	30
		4	A'	1427	1387	0.972	5	31
		6	A'	1173	1105	0.942	5	32
		7	A'	633	625	0.987	5	33
		9	A"	719	638	0.887	5	34
CH3COOH	Acetic acid	1	A'	3744	3583	0.957	6	35
		4	A'	1892	1788	0.945	6	36
		7	A'	1373	1264	0.920	6	37
		10	A'	888	847	0.954	6	38
		12	A'	422			6	39
		13	A"	3169	2996	0.945	6	40
		15	A"	1079	1048	0.971	6	41
		16	A"	698	642	0.920	6	42
		18	A"	76	93	1.216	6	43
CH3OH	Methyl alcohol	2	A'	3158	3000	0.950	7	44
		5	A'	1512	1455	0.962	7	45
		8	A'	1083	1033	0.954	7	46
		10	A"	1526	1477	0.968	7	47
		11	A"	1190	1165	0.979	7	48
CH3COCH3	Acetone	3	A1	1859	1731	0.931	8	49
		3	A'	3018	1731	0.574	8	50
		5	A1	1406	1364	0.970	8	51
		5	A'	1498	1364	0.911	8	52
		6	A1	1094	1066	0.975	8	53
		6	A'	1425	1066	0.748	8	54
		8	A1	377	385	1.022	8	55
		8	A'	1111	385	0.346	8	56
		9	A2	3136	2963	0.945	8	57
		9	A'	1003	2963	2.953	8	58
		11	A2	891	877	0.984	8	59
		11	A'	371	877	2.365	8	60
		12	A2	24	77	3.167	8	61
		12	A'	317	77	0.243	8	62
		14	B1	1513	1454	0.961	8	63
		14	A"	3169	1454	0.459	8	64
		15	B1	1131	1091	0.965	8	65
		15	A"	3123	1091	0.349	8	66
		17	B1	136	125	0.918	8	67
		17	A"	1504	125	0.083	8	68
		20	B2	1485	1410	0.949	8	69
		20	A"	1169	1410	1.206	8	70
		23	B2	899	891	0.991	8	71
		23	A"	352	891	2.529	8	72
CHCl3	Chloroform	2	A1	689	680	0.988	9	73
		6	E	268	260	0.970	9	74
C2H6O2S	Dimethyl sulfone	1	A1	3211	3018	0.940	10	75
		3	A1	1484	1451	0.978	10	76
		6	A1	1028	1013	0.985	10	77
		9	A1	269	294	1.094	10	78
		12	A2	955	937	0.981	10	79
		14	A2	189			10	80
		15	B1	3217	3025	0.940	10	81
		17	B1	1363	1269	0.931	10	82
		18	B1	1014	986	0.972	10	83
		20	B1	220	262	1.192	10	84
		21	B2	3210	3017	0.940	10	85
		23	B2	1474	1438	0.976	10	86
		26	B2	762	771	1.012	10	87
C6H6	Benzene	3	A2g	1385	1326	0.957	11	88
		5	B1u	3203	3068	0.958	11	89
		6	B1u	1019	1010	0.992	11	90
		8	B2g	722	703	0.974	11	91
		9	B2u	1388	1310	0.944	11	92
		11	E1g	869	849	0.977	11	93
		13	E1u	1537	1486	0.967	11	94
		14	E1u	1079	1038	0.962	11	95
		17	E2g	1211	1178	0.972	11	96
		20	E2u	414	410	0.991	11	97
CH3CCl3	Ethane, 1,1,1-trichloro-	2	A1	1440	1386	0.963	12	98
		4	A1	538	526	0.979	12	99
		5	A1	355	344	0.968	12	100
		7	E	3198	3014	0.943	12	101
		9	E	1120	1088	0.971	12	102
		10	E	726	724	0.997	12	103
C2H6	Ethane	2	A1g	1454	1388	0.954	13	104
		4	A1u	316	289	0.913	13	105
		5	A2u	3072	2915	0.949	13	106
		7	Eg	3135	2969	0.947	13	107
		9	Eg	1233	1190	0.965	13	108
		10	Eu	3159	2974	0.941	13	109
CH3Cl	Methyl chloride	2	A1	1420	1355	0.954	14	110
		6	E	1054	1015	0.963	14	111
CH3NH2	methyl amine	1	A'	3519	3361	0.955	15	112
		4	A'	1711	1623	0.949	15	113
		7	A'	1197	1130	0.944	15	114
		10	A"	3609	3427	0.950	15	115
		13	A"	1376	1335	0.971	15	116
		15	A"	337	268	0.794	15	117
CH3SH	Methanethiol	3	A'	2732	2597	0.951	16	118
		6	A'	1122	1074	0.957	16	119
		9	A"	3190	3000	0.941	16	120
		11	A"	998	976	0.978	16	121
C3H8	Propane	1	A1	3145	2977	0.946	17	122
		3	A1	3062	2887	0.943	17	123
		4	A1	1541	1476	0.958	17	124
		6	A1	1445	1392	0.963	17	125
		7	A1	1193	1158	0.971	17	126
		9	A1	367	369	1.006	17	127
		10	A2	3134	2967	0.947	17	128
		12	A2	1333	1278	0.959	17	129
		15	B1	3144	2973	0.946	17	130
		18	B1	1228	1192	0.971	17	131
		21	B2	3143	2968	0.944	17	132
		23	B2	1525	1464	0.960	17	133
		24	B2	1433	1378	0.962	17	134
		26	B2	1090	1054	0.967	17	135
		27	B2	940	922	0.981	17	136
CH3CCH	propyne	1	A1	3515	3334	0.948	18	137
		4	A1	1439	1382	0.960	18	138
		8	E	1069	1053	0.985	18	139
		9	E	619	633	1.022	18	140
CH3CH2Cl	Ethyl chloride	3	A'	3079	2881	0.936	19	141
		5	A'	1517	1448	0.954	19	142
		6	A'	1438	1385	0.963	19	143
		8	A'	1111	1081	0.973	19	144
		9	A'	1005	974	0.969	19	145
		11	A'	336	336	0.999	19	146
		12	A"	3194	3014	0.944	19	147
		14	A"	1512	1448	0.958	19	148
		17	A"	798	786	0.985	19	149
CH2CHCl	Ethene, chloro-	1	A'	3299	3121	0.946	20	150
		3	A'	3204	3030	0.946	20	151
		6	A'	1324	1279	0.966	20	152
		9	A'	403	395	0.979	20	153
		12	A"	643	620	0.964	20	154
CH2CHF	Ethene, fluoro-	1	A'	3314	3115	0.940	21	155
		3	A'	3216	3052	0.949	21	156
		4	A'	1763	1654	0.938	21	157
		6	A'	1352	1306	0.966	21	158
		7	A'	1210	1156	0.956	21	159
		9	A'	485	483	0.996	21	160
		10	A"	985	940	0.954	21	161
		12	A"	740	711	0.961	21	162
CH3CH2NH2	Ethylamine	1	A'	3498	3345	0.956	22	163
		4	A'	3055	2860	0.936	22	164
		6	A'	1532	1487	0.971	22	165
		7	A'	1513	1465	0.968	22	166
		9	A'	1399	1397	0.999	22	167
		10	A'	1181	1016	0.861	22	168
		12	A'	917	892	0.973	22	169
		13	A'	892	773	0.867	22	170
		15	A"	3587	3412	0.951	22	171
		18	A"	1523	1455	0.955	22	172
		21	A"	1020	1117	1.095	22	173
		24	A"	261	218	0.836	22	174
CH3CN	Acetonitrile	1	A1	3091	2954	0.956	23	175
		2	A1	2409	2267	0.941	23	176
		4	A1	956	920	0.962	23	177
		6	E	1498	1448	0.967	23	178
CH3CHO	Acetaldehyde	1	A'	3197	3014	0.943	24	179
		3	A'	2925	2716	0.929	24	180
		4	A'	1876	1743	0.929	24	181
		6	A'	1449	1395	0.963	24	182
		7	A'	1400	1352	0.966	24	183
		9	A'	907	867	0.956	24	184
		12	A"	1496	1431	0.957	24	185
		15	A"	154	150	0.973	24	186
CH3CH2SH	ethanethiol	2	A'	3097	2872	0.927	25	187
		5	A'	1532	1453	0.949	25	188
		8	A'	1328	1309	0.986	25	189
		10	A'	1019	978	0.960	25	190
		11	A'	874	870	0.996	25	191
		13	A'	304	332	1.093	25	192
		14	A"	3170	2966	0.936	25	193
		16	A"	1522	1453	0.955	25	194
		17	A"	1288	1269	0.985	25	195
		19	A"	801	745	0.930	25	196
CH2Cl2	Methylene chloride	2	A1	1491	1467	0.984	26	197
		3	A1	733	717	0.978	26	198
		5	A2	1212	1153	0.952	26	199
		6	B1	3239	3040	0.938	26	200
		8	B2	1331	1268	0.953	26	201
		9	B2	772	758	0.982	26	202
CH2F2	Methane, difluoro-	1	A1	3082	2948	0.956	27	203
		2	A1	1573	1508	0.958	27	204
		4	A1	527	529	1.002	27	205
		5	A2	1285	1262	0.982	27	206
		7	B1	1203	1178	0.980	27	207
		8	B2	1506	1435	0.953	27	208
CHONH2	formamide	1	A'	3764	3564	0.947	28	209
		2	A'	3628	3439	0.948	28	210
		4	A'	1872	1754	0.937	28	211
		5	A'	1647	1577	0.957	28	212
		7	A'	1301	1258	0.967	28	213
		8	A'	1072	1046	0.976	28	214
		10	A"	1054	1021	0.969	28	215
HNCO	Isocyanic acid	2	A'	2396	2269	0.947	29	216
		5	A'	568	577	1.016	29	217
CS2	Carbon disulfide	1	Σg	690	658	0.953	30	218
		2	Σu	1597	1535	0.961	30	219
CH3SCH3	Dimethyl sulfide	2	A1	3071	2930	0.954	31	220
		5	A1	1077	973	0.903	31	221
		8	A2	3160	2952	0.934	31	222
		10	A2	974	919	0.944	31	223
		13	B1	1501	1439	0.959	31	224
		14	B1	1013	973	0.961	31	225
		16	B2	3182	2998	0.942	31	226
		17	B2	3073	2930	0.953	31	227
		19	B2	1378	1315	0.955	31	228
C3H6	Cyclopropane	2	A1'	1553	1479	0.953	32	229
		3	A1'	1253	1188	0.948	32	230
		5	A2'	1093	1070	0.979	32	231
		6	A2"	3271	3103	0.949	32	232
		8	E'	3172	3025	0.954	32	233
		11	E'	926	866	0.935	32	234
		14	E"	745	739	0.992	32	235
C2H4O	Ethylene oxide	3	A1	1339	1271	0.949	33	236
		6	A2	3209	3063	0.955	33	237
		8	A2	1054	860	0.816	33	238
		9	B1	3224	3065	0.951	33	239
		11	B1	825	822	0.996	33	240
		12	B2	3126	3006	0.962	33	241
		14	B2	1151	1151	1.000	33	242
		15	B2	909	892	0.982	33	243
CH3CH(CH3)CH3	Isobutane	2	A1	3061	2904	0.949	34	244
		5	A1	1452	1394	0.960	34	245
		7	A1	821	797	0.971	34	246
		8	A1	434	426	0.981	34	247
		10	A2	1507	1475	0.979	34	248
		11	A2	962	966	1.004	34	249
		13	E	3142	2962	0.943	34	250
		16	E	1535	1477	0.962	34	251
		19	E	1375	1330	0.967	34	252
		20	E	1213	1166	0.961	34	253
		22	E	932	918	0.985	34	254
		23	E	361	367	1.018	34	255
CH3CHClCH3	Propane, 2-chloro-	2	A'	3158	2955	0.936	35	256
		3	A'	3126	2927	0.936	35	257
		5	A'	1533	1472	0.960	35	258
		8	A'	1315	1270	0.966	35	259
		11	A'	917	888	0.968	35	260
		14	A'	341	336	0.985	35	261
		16	A"	3175	2997	0.944	35	262
		17	A"	3151	2985	0.947	35	263
		19	A"	1511	1472	0.974	35	264
		20	A"	1506	1454	0.966	35	265
		22	A"	1377	1334	0.969	35	266
		23	A"	1172	1123	0.958	35	267
		25	A"	951	936	0.985	35	268
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3221	3035	0.942	36	269
		4	A1	621	603	0.972	36	270
		7	B1	896	875	0.977	36	271
		10	B2	1115	1095	0.982	36	272
		12	B2	383	372	0.971	36	273
CH3COCl	Acetyl Chloride	3	A'	1943	1818	0.936	37	274
		5	A'	1413	1368	0.968	37	275
		6	A'	1136	1108	0.976	37	276
		8	A'	620	604	0.974	37	277
		9	A'	449	445	0.991	37	278
		11	A"	3177	2990	0.941	37	279
		12	A"	1490	1431	0.960	37	280
		14	A"	523	518	0.991	37	281
CH3CHF2	Ethane, 1,1-difluoro-	1	A'	3188	3015	0.946	38	282
		3	A'	3096	2964	0.958	38	283
		6	A'	1412	1357	0.961	38	284
		9	A'	893	868	0.972	38	285
		12	A"	3187			38	286
		14	A"	1429	1362	0.953	38	287
		15	A"	1197	1135	0.948	38	288
		17	A"	380			38	289
		18	A"	251			38	290
CH2CF2	Ethene, 1,1-difluoro-	2	A1	1826	1728	0.946	39	291
		4	A1	966	926	0.958	39	292
		5	A1	550	550	0.999	39	293
		7	B1	815	803	0.985	39	294
		8	B1	640	611	0.955	39	295
		10	B2	1382	1302	0.942	39	296
		11	B2	974	955	0.980	39	297
CCl2O	Phosgene	1	A1	1930	1827	0.947	40	298
		3	A1	312	285	0.914	40	299
		4	B1	596	580	0.973	40	300
		6	B2	450	440	0.977	40	301
CHF3	Methane, trifluoro-	2	A1	1171	1117	0.954	41	302
		3	A1	706	700	0.991	41	303
		5	E	1213	1152	0.950	41	304
		6	E	505	507	1.005	41	305
N(CH3)3	Trimethylamine	2	A1	2961	2775	0.937	42	306
		3	A1	1532	1459	0.952	42	307
		5	A1	1226	1186	0.967	42	308
		6	A1	869	828	0.953	42	309
		8	A2	3146	2977	0.946	42	310
		11	A2	265	255	0.961	42	311
		13	E	3098	2953	0.953	42	312
		16	E	1507	1444	0.958	42	313
		17	E	1464	1409	0.962	42	314
		19	E	1138	1103	0.970	42	315
		20	E	1091	1043	0.956	42	316
CFCl3	Trichloromonofluoromethane	1	A1	1167	1085	0.930	43	317
		3	A1	358	350	0.978	43	318
		5	E	404	394	0.976	43	319
CF2Cl2	difluorodichloromethane	2	A1	674	667	0.990	44	320
		3	A1	457	458	1.003	44	321
		5	A2	323	322	0.997	44	322
		6	B1	909	902	0.993	44	323
		8	B2	1254	1159	0.924	44	324
		9	B2	437	446	1.020	44	325
CF3Cl	Methane, chlorotrifluoro-	1	A1	1130	1105	0.978	45	326
		3	A1	473	476	1.006	45	327
		5	E	560	563	1.005	45	328
CF4	Carbon tetrafluoride	1	A1	927	909	0.980	46	329
		3	T2	1338	1280	0.957	46	330
		4	T2	627	631	1.007	46	331
C2F6	hexafluoroethane	1	A1g	1461	1420	0.972	47	332
		3	A1g	348	349	1.002	47	333
		4	A1u	49	68	1.379	47	334
		6	A2u	712	714	1.003	47	335
		7	Eg	1292	1237	0.957	47	336
		8	Eg	619	620	1.001	47	337
		11	Eu	517	523	1.011	47	338
C5H8	1,3-Butadiene, 2-methyl-	1	A'	3278	3095	0.944	48	339
		3	A'	3196	3000	0.939	48	340
		4	A'	3185	3000	0.942	48	341
		6	A'	3166	2984	0.942	48	342
		7	A'	3064	2904	0.948	48	343
		9	A'	1700	1607	0.945	48	344
		12	A'	1456	1389	0.954	48	345
		15	A'	1336	1303	0.975	48	346
		18	A'	979	953	0.973	48	347
		20	A'	534	530	0.993	48	348
		21	A'	425	396	0.932	48	349
		23	A"	3126	2949	0.943	48	350
		24	A"	1506	1451	0.963	48	351
		26	A"	1037	991	0.956	48	352
		27	A"	933	907	0.972	48	353
		29	A"	794	757	0.953	48	354
		32	A"	205	153	0.746	48	355
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3158	2974	0.942	49	356
		4	A'	3068	2876	0.938	49	357
		6	A'	1870	1752	0.937	49	358
		7	A'	1538	1474	0.958	49	359
		9	A'	1448	1399	0.966	49	360
		10	A'	1432	1381	0.964	49	361
		12	A'	1198	1182	0.987	49	362
		13	A'	1195	1138	0.953	49	363
		15	A'	860	800	0.931	49	364
		16	A'	550	632	1.149	49	365
		18	A'	332	272	0.820	49	366
		21	A"	3142	2982	0.949	49	367
		24	A"	1514	1452	0.959	49	368
		27	A"	1156	1109	0.959	49	369
		29	A"	965	942	0.976	49	370
		30	A"	942	933	0.990	49	371
		32	A"	215	227	1.058	49	372
		33	A"	64	75	1.167	49	373
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3207	3022	0.942	50	374
		2	A	3183	3004	0.944	50	375
		4	A	3144	2970	0.945	50	376
		5	A	3134	2949	0.941	50	377
		7	A	1523	1462	0.960	50	378
		10	A	1439	1391	0.966	50	379
		13	A	1286	1238	0.963	50	380
		16	A	1109	1076	0.970	50	381
		18	A	932	890	0.955	50	382
		19	A	890	850	0.956	50	383
		21	A	696	685	0.985	50	384
		22	A	415	417	1.005	50	385
		24	A	286	285	0.996	50	386
		25	A	262	250	0.955	50	387
		27	A	116	108	0.930	50	388
CH3COCH2CH3	2-Butanone	2	A'	3168	2983	0.942	51	389
		5	A'	3051	2884	0.945	51	390
		8	A'	1493	1422	0.953	51	391
		11	A'	1415	1346	0.951	51	392
		14	A'	1126	1089	0.967	51	393
		16	A'	956	939	0.982	51	394
		17	A'	781	760	0.973	51	395
		19	A'	404	413	1.023	51	396
		20	A'	248	260	1.047	51	397
		22	A"	3141	2983	0.950	51	398
		23	A"	3085	2941	0.953	51	399
		25	A"	1502	1413	0.940	51	400
		28	A"	958	952	0.994	51	401
		31	A"	203	201	0.989	51	402
CHClCCl2	Trichloroethylene	2	A'	1687	1586	0.940	52	403
		3	A'	1297	1247	0.962	52	404
		5	A'	873	840	0.962	52	405
		6	A'	650	630	0.970	52	406
		8	A'	285	277	0.974	52	407
		11	A"	483	451	0.934	52	408
CH3COOCH3	methyl acetate	2	A'	3208	3031	0.945	53	409
		4	A'	3092	2964	0.959	53	410
		5	A'	1873	1771	0.946	53	411
		7	A'	1500	1440	0.960	53	412
		8	A'	1494	1430	0.957	53	413
		10	A'	1316	1248	0.948	53	414
		11	A'	1223	1159	0.947	53	415
		13	A'	1006	980	0.974	53	416
		16	A'	425	429	1.009	53	417
		19	A"	3168	2994	0.945	53	418
		22	A"	1190	1187	0.997	53	419
		24	A"	610	607	0.995	53	420
		25	A"	184	187	1.018	53	421
		27	A"	49	110	2.239	53	422
C6H5CHO	benzaldehyde	1	A'	3244	3099	0.955	54	423
		3	A'	3227	3081	0.955	54	424
		4	A'	3216	3043	0.946	54	425
		6	A'	2936	2806	0.956	54	426
		9	A'	1667	1603	0.961	54	427
		12	A'	1442	1387	0.962	54	428
		15	A'	1250	1202	0.962	54	429
		17	A'	1196	1158	0.969	54	430
		18	A'	1117	1074	0.962	54	431
		20	A'	1023	996	0.974	54	432
		21	A'	850	825	0.970	54	433
		23	A'	629	617	0.981	54	434
		24	A'	445	437	0.983	54	435
		26	A"	1042	1003	0.963	54	436
		27	A"	1015	996	0.981	54	437
		29	A"	945	918	0.971	54	438
		32	A"	707	688	0.973	54	439
		35	A"	240	217	0.904	54	440
CH2CHCHCH2	1,3-Butadiene	3	Ag	3174	2992	0.943	55	441
		6	Ag	1329	1280	0.963	55	442
		9	Ag	515	512	0.993	55	443
		11	Au	935	908	0.971	55	444
		12	Au	542	522	0.964	55	445
		14	Bg	1007	976	0.969	55	446
		15	Bg	939	912	0.972	55	447
		17	Bu	3277	3101	0.946	55	448
		18	Bu	3189	3055	0.958	55	449
		20	Bu	1692	1596	0.944	55	450
		23	Bu	1007	990	0.984	55	451
CHCCH2CH3	1-Butyne	1	A'	3511	3332	0.949	56	452
		2	A'	3165	2988	0.944	56	453
		4	A'	3062			56	454
		5	A'	2259	2116	0.937	56	455
		7	A'	1502	1446	0.962	56	456
		10	A'	1106	1070	0.968	56	457
		13	A'	634	634	0.999	56	458
		16	A"	3171	2988	0.942	56	459
		18	A"	1523	1462	0.960	56	460
		19	A"	1304	1261	0.967	56	461
		21	A"	796	782	0.982	56	462
		22	A"	622	630	1.014	56	463
		24	A"	225	213	0.946	56	464
CH2ClCH2Cl	Ethane, 1,2-dichloro-	2	Ag	1517	1445	0.953	57	465
		4	Ag	1091	1052	0.964	57	466
		5	Ag	792	754	0.952	57	467
		7	Au	3217	3005	0.934	57	468
		8	Au	1173	1123	0.958	57	469
		10	Au	124	123	0.994	57	470
		11	Bg	3195	3005	0.941	57	471
		13	Bg	1034	989	0.957	57	472
		16	Bu	1286	1232	0.958	57	473
C3H3N	acrylonitrile	1	A'	3304	3125	0.946	58	474
		4	A'	2380	2239	0.941	58	475
		7	A'	1332	1282	0.963	58	476
		10	A'	582	570	0.980	58	477
		12	A"	1014	972	0.959	58	478
		13	A"	988	954	0.966	58	479
		15	A"	358	362	1.010	58	480
C3H6O	2-Propen-1-ol	1	A	3816	3675	0.963	59	481
		3	A	3196	3022	0.945	59	482
		4	A	3178	2995	0.942	59	483
		6	A	2990	2866	0.958	59	484
		7	A	1759	1654	0.940	59	485
		9	A	1496	1414	0.945	59	486
		12	A	1291	1293	1.001	59	487
		15	A	1112	1110	0.998	59	488
		18	A	954	919	0.963	59	489
		21	A	452	554	1.227	59	490
		23	A	267	277	1.037	59	491
		24	A	119	188	1.586	59	492
C2H2O2	Ethanedial	2	Ag	1860	1745	0.938	60	493
		3	Ag	1391	1338	0.962	60	494
		5	Ag	564	551	0.976	60	495
		6	Au	817	801	0.981	60	496
		8	Bg	1077	1048	0.973	60	497
		11	Bu	1348	1312	0.974	60	498
CH3OCHO	methyl formate	2	A'	3099	2969	0.958	61	499
		5	A'	1524	1454	0.954	61	500
		7	A'	1419	1371	0.966	61	501
		8	A'	1275	1207	0.947	61	502
		10	A'	982	925	0.942	61	503
		11	A'	790	767	0.970	61	504
		13	A"	3179	3012	0.947	61	505
		14	A"	1514	1443	0.953	61	506
		16	A"	1047	1032	0.985	61	507
C6H5Cl	chlorobenzene	1	A1	3250	3084	0.949	62	508
		2	A1	3239	3054	0.943	62	509
		4	A1	1669	1586	0.950	62	510
		5	A1	1534	1483	0.967	62	511
		7	A1	1129	1092	0.967	62	512
		8	A1	1062	1025	0.965	62	513
		10	A1	721	706	0.979	62	514
		13	A2	849	832	0.980	62	515
		16	B1	920	902	0.981	62	516
		19	B1	482	467	0.968	62	517
		22	B2	3226	3067	0.951	62	518
		24	B2	1500	1448	0.965	62	519
		25	B2	1381	1326	0.960	62	520
		27	B2	1194	1157	0.969	62	521
		28	B2	1114	1068	0.959	62	522
		30	B2	301	295	0.979	62	523
C5H12	Pentane	1	A1	3145	2973	0.945	63	524
		4	A1	3036	2866	0.944	63	525
		7	A1	1513	1450	0.958	63	526
		10	A1	1182	1144	0.968	63	527
		12	A1	890	867	0.975	63	528
		13	A1	403	401	0.995	63	529
		15	A2	3138	2967	0.946	63	530
		16	A2	3085	2908	0.943	63	531
		18	A2	1349	1346	0.998	63	532
		19	A2	1282	1269	0.990	63	533
		21	A2	772	766	0.992	63	534
		24	B1	3139	2965	0.945	63	535
		27	B1	1526	1469	0.963	63	536
		30	B1	876	858	0.980	63	537
		32	B1	244	215	0.880	63	538
		33	B1	119	88	0.741	63	539
		35	B2	3062	2879	0.940	63	540
		36	B2	3048	2866	0.940	63	541
		38	B2	1515	1456	0.961	63	542
		39	B2	1436	1389	0.967	63	543
		41	B2	1302	1269	0.975	63	544
		44	B2	949	910	0.958	63	545
CH3CH2CH2CN	Butanenitrile	2	A'	3089	2895	0.937	64	546
		5	A'	2400	2263	0.943	64	547
		7	A'	1520	1457	0.959	64	548
		8	A'	1494	1438	0.962	64	549
		10	A'	1407	1346	0.957	64	550
		11	A'	1318	1334	1.012	64	551
		13	A'	1077	1053	0.978	64	552
		14	A'	984	920	0.935	64	553
		16	A'	540	551	1.020	64	554
		19	A"	3151	2986	0.948	64	555
		22	A"	1528	1469	0.961	64	556
		25	A"	1141	1083	0.949	64	557
		28	A"	398	370	0.930	64	558
		30	A"	100			64	559
C3H2N2	Malononitrile	1	A1	3084	2935	0.952	65	560
		2	A1	2420	2275	0.940	65	561
		4	A1	921	890	0.966	65	562
		5	A1	589	582	0.988	65	563
		7	A2	1256	1220	0.972	65	564
		10	B1	948	933	0.984	65	565
		13	B2	1362	1318	0.968	65	566
C4H5N	Pyrrole	2	A1	3311	3149	0.951	66	567
		5	A1	1462	1401	0.959	66	568
		8	A1	1055	1017	0.964	66	569
		11	A2	681	692	1.016	66	570
		13	B1	827	827	1.000	66	571
		14	B1	737	722	0.980	66	572
		16	B1	472	475	1.005	66	573
		17	B2	3306	3143	0.951	66	574
		19	B2	1614	1519	0.941	66	575
		20	B2	1503	1424	0.948	66	576
		22	B2	1183	1134	0.959	66	577
		23	B2	1087	1049	0.965	66	578
C4H8O	Furan, tetrahydro-	1	A	3147	2962	0.941	67	579
		2	A	3107	2941	0.947	67	580
		4	A	3030	2875	0.949	67	581
		7	A	1427	1365	0.956	67	582
		10	A	1217	1178	0.968	67	583
		13	A	956	919	0.962	67	584
		15	A	863	840	0.973	67	585
		16	A	681	657	0.965	67	586
		18	B	3155	2972	0.942	67	587
		19	B	3106	2934	0.945	67	588
		21	B	3024	2858	0.945	67	589
		22	B	1552	1477	0.951	67	590
		24	B	1387	1334	0.962	67	591
		27	B	1205	1162	0.965	67	592
		30	B	930	910	0.979	67	593
		33	B	45	137	3.023	67	594
C4H4O	Furan	2	A1	3301	3140	0.951	68	595
		5	A1	1186	1140	0.961	68	596
		8	A1	891	871	0.977	68	597
		10	A2	734	728	0.992	68	598
		11	A2	618	603	0.975	68	599
		13	B1	765	745	0.974	68	600
		14	B1	632	613	0.970	68	601
		16	B2	3290	3129	0.951	68	602
		17	B2	1634	1556	0.952	68	603
		19	B2	1253	1180	0.942	68	604
C4H4S	Thiophene	1	A1	3297	3126	0.948	69	605
		3	A1	1494	1409	0.943	69	606
		6	A1	1075	1036	0.963	69	607
		9	A2	924	867	0.939	69	608
		12	B1	883	839	0.950	69	609
		14	B1	461	452	0.981	69	610
		15	B2	3295	3125	0.948	69	611
		17	B2	1597	1504	0.942	69	612
		18	B2	1291	1256	0.973	69	613
		20	B2	893	903	1.011	69	614
		21	B2	768	751	0.978	69	615
C6H14	Hexane	3	Ag	3050	2863	0.939	70	616
		6	Ag	1518	1460	0.962	70	617
		8	Ag	1438	1397	0.972	70	618
		9	Ag	1434	1366	0.953	70	619
		11	Ag	1179	1140	0.967	70	620
		12	Ag	1103	1065	0.965	70	621
		14	Ag	920	901	0.979	70	622
		15	Ag	371	371	1.001	70	623
		17	Au	3140	2967	0.945	70	624
		18	Au	3102	2936	0.946	70	625
		20	Au	1528	1460	0.956	70	626
		23	Au	1024	1010	0.986	70	627
		26	Au	260	216	0.831	70	628
		29	Bg	3139	2966	0.945	70	629
		31	Bg	3061	2908	0.950	70	630
		32	Bg	1528	1460	0.956	70	631
		34	Bg	1324	1283	0.969	70	632
		35	Bg	1220	1168	0.957	70	633
		37	Bg	752	740	0.985	70	634
		38	Bg	249	208	0.837	70	635
		40	Bu	3145	2967	0.943	70	636
		43	Bu	3038	2851	0.939	70	637
		46	Bu	1511	1452	0.961	70	638
		49	Bu	1281	1249	0.975	70	639
		51	Bu	1080	1035	0.958	70	640
		52	Bu	913	888	0.973	70	641
		54	Bu	132	139	1.051	70	642
C4H4N2	Succinonitrile	1	Ag	3096	2947	0.952	71	643
		2	Ag	2403	2254	0.938	71	644
		4	Ag	1405	1328	0.945	71	645
		7	Ag	525	508	0.968	71	646
		10	Au	1224	1197	0.978	71	647
		13	Au	80			71	648
		15	Bg	1330	1226	0.922	71	649
		16	Bg	1047	951	0.908	71	650
		18	Bu	3105	2965	0.955	71	651
		19	Bu	2405	2255	0.938	71	652
		21	Bu	1305	1270	0.973	71	653
		22	Bu	958	917	0.958	71	654
		24	Bu	131			71	655
C6H12	Cyclohexane	1	A1g	3102	2930	0.945	72	656
		1	A	3124	2930	0.938	72	657
		3	A1g	1535	1465	0.954	72	658
		3	A	3097	1465	0.473	72	659
		4	A1g	1195	1157	0.968	72	660
		4	A	3068	1157	0.377	72	661
		6	A1g	385	383	0.996	72	662
		6	A	3057	383	0.125	72	663
		7	A1u	1399	1383	0.989	72	664
		7	A	1547	1383	0.894	72	665
		9	A1u	1127	1057	0.938	72	666
		9	A	1512	1057	0.699	72	667
		10	A2g	1357	1437	1.059	72	668
		10	A	1405	1437	1.023	72	669
		12	A2u	3110	2915	0.937	72	670
		12	A	1350	2915	2.160	72	671
		15	A2u	1053	1030	0.978	72	672
		15	A	1272	1030	0.810	72	673
		19	Eg	1504	1443	0.959	72	674
		21	A	789	1443	1.829	72	675
		20	Eg	1405	1347	0.959	72	676
		23	A	431	1347	3.127	72	677
		22	Eg	1060	1027	0.969	72	678
		27	B	3109	1027	0.330	72	679
		23	Eg	799	785	0.982	72	680
		29	B	3068	785	0.256	72	681
		26	Eu	3042	2863	0.941	72	682
		35	B	1400	2863	2.046	72	683
		29	Eu	1300	1261	0.970	72	684
		41	B	1138	1261	1.108	72	685
		30	Eu	924	907	0.981	72	686
		43	B	1028	907	0.882	72	687
		32	Eu	233	248	1.066	72	688
		47	B	556	248	0.446	72	689
C5H5N	Pyridine	1	A1	3243	3094	0.954	73	690
		4	A1	1669	1584	0.949	73	691
		6	A1	1261	1218	0.966	73	692
		7	A1	1110	1072	0.966	73	693
		9	A1	1019	991	0.973	73	694
		10	A1	612	601	0.983	73	695
		12	A2	903	880	0.975	73	696
		13	A2	385	373	0.969	73	697
		15	B1	964	937	0.971	73	698
		16	B1	768	744	0.969	73	699
		18	B1	420	403	0.960	73	700
		21	B2	1666	1581	0.949	73	701
		24	B2	1345	1227	0.912	73	702
		27	B2	671	652	0.972	73	703
C3H6O3	1,3,5-Trioxane	3	A1	1546	1477	0.955	74	704
		6	A1	774	749	0.968	74	705
		8	A2	1415			74	706
		9	A2	1266	1255	0.991	74	707
		11	E	3188	3020	0.947	74	708
		13	E	1528	1477	0.967	74	709
		14	E	1470	1412	0.961	74	710
		17	E	1106	1068	0.965	74	711
		20	E	300	307	1.025	74	712
C5H11N	Piperidine	1	A'	3547	3341	0.942	75	713
		1	A'	3509	3341	0.952	75	714
		2	A'	3122	2947	0.944	75	715
		2	A'	3112	2947	0.947	75	716
		4	A'	3103	2917	0.940	75	717
		4	A'	3099	2917	0.941	75	718
		5	A'	3068	2892	0.943	75	719
		5	A'	3050	2892	0.948	75	720
		7	A'	2934	2730	0.930	75	721
		7	A'	3042	2730	0.897	75	722
		10	A'	1507	1444	0.958	75	723
		10	A'	1506	1444	0.959	75	724
		13	A'	1334	1346	1.009	75	725
		13	A'	1360	1346	0.990	75	726
		16	A'	1082	1035	0.957	75	727
		16	A'	1069	1035	0.968	75	728
		18	A'	932	906	0.972	75	729
		18	A'	940	906	0.964	75	730
		19	A'	885	853	0.963	75	731
		19	A'	878	853	0.972	75	732
		21	A'	790	743	0.941	75	733
		21	A'	787	743	0.945	75	734
		22	A'	546	546	1.000	75	735
		22	A'	550	546	0.992	75	736
		24	A'	401	404	1.008	75	737
		24	A'	391	404	1.032	75	738
		25	A'	248	246	0.990	75	739
		25	A'	243	246	1.013	75	740
		27	A"	3103	2902	0.935	75	741
		27	A"	3098	2902	0.937	75	742
		30	A"	1522	1468	0.964	75	743
		30	A"	1519	1468	0.966	75	744
		33	A"	1404	1332	0.949	75	745
		33	A"	1402	1332	0.950	75	746
		36	A"	1312	1258	0.959	75	747
		36	A"	1316	1258	0.956	75	748
		38	A"	1182	1146	0.969	75	749
		38	A"	1161	1146	0.987	75	750
		39	A"	1171	1115	0.952	75	751
		39	A"	1133	1115	0.984	75	752
		41	A"	991	964	0.973	75	753
		41	A"	959	964	1.006	75	754
		42	A"	904	874	0.967	75	755
		42	A"	896	874	0.976	75	756
		44	A"	453	445	0.983	75	757
		44	A"	457	445	0.975	75	758
		45	A"	250	254	1.018	75	759
		45	A"	235	254	1.080	75	760
CH2CHCH3	Propene	3	A'	3171	2991	0.943	76	761
		6	A'	1757	1650	0.939	76	762
		8	A'	1472	1420	0.965	76	763
		9	A'	1429	1378	0.964	76	764
		11	A'	1207	1171	0.970	76	765
		12	A'	954	963	1.010	76	766
		14	A'	424	428	1.008	76	767
		15	A"	3116	2954	0.948	76	768
		17	A"	1080	1045	0.968	76	769
		18	A"	1039	991	0.954	76	770
		20	A"	591	578	0.978	76	771
CH3OCH3	Dimethyl ether	1	A1	3164	2996	0.947	77	772
		4	A1	1518	1452	0.957	77	773
		7	A1	420	418	0.996	77	774
		9	A2	1509	1464	0.970	77	775
		10	A2	1180	1150	0.975	77	776
		12	B1	3048	2925	0.960	77	777
		13	B1	1519	1464	0.964	77	778
		15	B1	257	242	0.942	77	779
		16	B2	3162	2996	0.947	77	780
		18	B2	1527	1464	0.959	77	781
		19	B2	1483	1452	0.979	77	782
		21	B2	1150	1102	0.958	77	783
CH2C(CH3)CH3	1-Propene, 2-methyl-	2	A1	3159	2941	0.931	78	784
		3	A1	3054	2911	0.953	78	785
		5	A1	1529	1470	0.962	78	786
		6	A1	1468	1416	0.965	78	787
		8	A1	1097	1064	0.970	78	788
		9	A1	838	801	0.956	78	789
		11	A2	3107	2970	0.956	78	790
		14	A2	710			78	791
		17	B1	1515	1444	0.953	78	792
		20	B1	437	429	0.981	78	793
		22	B2	3261	3086	0.946	78	794
		23	B2	3157	2980	0.944	78	795
		25	B2	1511	1458	0.965	78	796
		26	B2	1438	1381	0.960	78	797
		28	B2	998	1043	1.045	78	798
		29	B2	974	974	1.000	78	799
CH3CH2CHO	Propanal	1	A'	3171	2981	0.940	79	800
		4	A'	2926	2809	0.960	79	801
		7	A'	1478	1416	0.958	79	802
		9	A'	1431	1376	0.962	79	803
		10	A'	1387	1335	0.962	79	804
		12	A'	1017	993	0.976	79	805
		13	A'	880	848	0.964	79	806
		15	A'	258	271	1.049	79	807
		16	A"	3173	2992	0.943	79	808
		18	A"	1522	1451	0.954	79	809
		21	A"	908	892	0.982	79	810
		24	A"	133	135	1.013	79	811
C4H9N	Pyrrolidine	1	A'	3554	3356	0.944	80	812
		3	A'	3118	2927	0.939	80	813
		6	A'	1560	1484	0.951	80	814
		9	A'	1340	1273	0.950	80	815
		12	A'	1093	974	0.891	80	816
		14	A'	970	901	0.929	80	817
		15	A'	928	871	0.939	80	818
		17	A'	778	789	1.014	80	819
		18	A'	585	579	0.989	80	820
		20	A"	3141	2967	0.944	80	821
		21	A"	3112	2916	0.937	80	822
		23	A"	2955	2818	0.954	80	823
		26	A"	1462	1341	0.917	80	824
		29	A"	1264	1203	0.951	80	825
		32	A"	1127	1023	0.908	80	826
		34	A"	886	848	0.957	80	827
		35	A"	640	600	0.938	80	828
C4H8O2	1,4-Dioxane	2	Ag	3016	2856	0.947	81	829
		5	Ag	1351	1305	0.966	81	830
		8	Ag	875	837	0.956	81	831
		10	Ag	424	424	1.000	81	832
		11	Au	3135	2970	0.947	81	833
		13	Au	1504	1449	0.963	81	834
		14	Au	1414	1369	0.968	81	835
		16	Au	1194	1136	0.951	81	836
		17	Au	1125	1086	0.965	81	837
		19	Au	253	288	1.138	81	838
		22	Bg	1502	1459	0.971	81	839
		25	Bg	1184	1110	0.938	81	840
		28	Bu	3136	2970	0.947	81	841
		30	Bu	1513	1457	0.963	81	842
		31	Bu	1432	1378	0.962	81	843
		33	Bu	1083	1052	0.971	81	844
		34	Bu	925	889	0.961	81	845
		36	Bu	274	274	1.001	81	846
CO2	Carbon dioxide	2	Σu	2479	2349	0.947	82	847
		3	Πu	655	667	1.019	82	848
C5H8	Cyclopentene	2	A'	3145	2958	0.941	83	849
		3	A'	3104	2916	0.940	83	850
		5	A'	3041	2852	0.938	83	851
		6	A'	1722	1616	0.939	83	852
		8	A'	1506	1449	0.962	83	853
		9	A'	1354	1302	0.962	83	854
		11	A'	1140	1213	1.064	83	855
		14	A'	931	962	1.034	83	856
		17	A'	610	603	0.989	83	857
		20	A"	3096	2967	0.958	83	858
		22	A"	1514	1467	0.969	83	859
		23	A"	1403	1432	1.021	83	860
		25	A"	1320	1302	0.986	83	861
		26	A"	1247	1297	1.040	83	862
		28	A"	1064	1113	1.046	83	863
		29	A"	976	1082	1.109	83	864
		31	A"	908	800	0.881	83	865
C2H5N	Aziridine	2	A'	3242	3079	0.950	84	866
		3	A'	3153	3015	0.956	84	867
		5	A'	1328	1237	0.931	84	868
		8	A'	1019	998	0.979	84	869
		11	A"	3228	3079	0.954	84	870
		14	A"	1296	1268	0.978	84	871
		16	A"	1116	1095	0.981	84	872
		17	A"	932	904	0.970	84	873
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	2	A1	1699	1587	0.934	85	874
		5	A1	168	173	1.031	85	875
		8	B1	724	697	0.962	85	876
		10	B2	1342	1303	0.971	85	877
		11	B2	886	857	0.968	85	878
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	2	Ag	1692	1578	0.932	86	879
		5	Ag	360	350	0.973	86	880
		8	Bg	796	763	0.958	86	881
		10	Bu	1247	1200	0.962	86	882
		11	Bu	855	828	0.968	86	883
C4H6	Bicyclo[1.1.0]butane	2	A1	3204	3044	0.950	87	884
		3	A1	3097	2935	0.948	87	885
		5	A1	1334	1266	0.949	87	886
		6	A1	1128	1081	0.958	87	887
		8	A1	703	657	0.934	87	888
		9	A1	426	423	0.991	87	889
		11	A2	1095	1063	0.971	87	890
		14	B1	3278	3120	0.952	87	891
		17	B1	1020	980	0.961	87	892
		20	B2	3099	2969	0.958	87	893
		22	B2	1355	1261	0.931	87	894
		23	B2	1127	1081	0.959	87	895
C5H8	Spiropentane	3	A1	1121	1160	1.035	88	896
		6	A2	3235	3070	0.949	88	897
		9	B1	3234	3066	0.948	88	898
		11	B1	1037	888	0.857	88	899
		12	B1	294	300	1.020	88	900
		14	B2	1627	1521	0.935	88	901
		15	B2	1460	1415	0.969	88	902
		17	B2	949	872	0.919	88	903
		18	E	3247	3067	0.944	88	904
		19	E	3156	2985	0.946	88	905
		22	E	1087	1049	0.965	88	906
		25	E	306	308	1.006	88	907
C8H8	cubane	1	A1g	3176	2995	0.943	89	908
		3	A2u	3140	2978	0.949	89	909
		4	A2u	1040	839	0.807	89	910
		6	Eg	940	912	0.970	89	911
		7	Eu	1198	1151	0.961	89	912
C3H6S	Thietane	1	A'	3178	2994	0.942	90	913
		2	A'	3148	2972	0.944	90	914
		4	A'	3094	2903	0.938	90	915
		5	A'	1538	1470	0.956	90	916
		7	A'	1281	1224	0.956	90	917
		8	A'	1220	1183	0.969	90	918
		10	A'	971	933	0.961	90	919
		13	A'	537	529	0.984	90	920
		16	A"	3109	2950	0.949	90	921
		19	A"	1274	1229	0.965	90	922
		22	A"	1014	986	0.972	90	923
		24	A"	710	677	0.954	90	924
C3H3NO	Isoxazole	3	A'	3290	3086	0.938	91	925
		6	A'	1431	1432	1.001	91	926
		8	A'	1185	1217	1.027	91	927
		9	A'	1153	1128	0.979	91	928
		11	A'	954	1021	1.070	91	929
		12	A'	934	856	0.917	91	930
		14	A"	913	1033	1.132	91	931
		15	A"	875	889	1.016	91	932
		17	A"	659	632	0.960	91	933
C3H3NO	Oxazole	1	A'	3347	3170	0.947	92	934
		3	A'	3308	3141	0.950	92	935
		4	A'	1619	1537	0.949	92	936
		6	A'	1394	1324	0.950	92	937
		7	A'	1287	1252	0.973	92	938
		9	A'	1164	1086	0.933	92	939
		10	A'	1129	1078	0.955	92	940
		12	A'	937	899	0.960	92	941
C2H3N3	1H-1,2,4-Triazole	2	A'	3308	3140	0.949	93	942
		3	A'	3304	3110	0.941	93	943
		5	A'	1509	1495	0.991	93	944
		6	A'	1434	1473	1.027	93	945
		8	A'	1295	1280	0.988	93	946
		9	A'	1221	1190	0.975	93	947
		11	A'	1115	1070	0.959	93	948
		12	A'	1002	965	0.963	93	949
		14	A"	907	990	1.091	93	950
		17	A"	692	660	0.954	93	951
C4H4N2	Pyridazine	1	A1	3247	3063	0.943	94	952
		3	A1	1649	1572	0.953	94	953
		6	A1	1187	1160	0.977	94	954
		9	A1	684	619	0.905	94	955
		12	A2	777	751	0.967	94	956
		14	B1	985			94	957
		15	B1	767	760	0.991	94	958
		17	B2	3235	3075	0.951	94	959
		18	B2	3218	3043	0.946	94	960
		20	B2	1459	1444	0.990	94	961
		21	B2	1330	1239	0.932	94	962
		23	B2	1059	1009	0.953	94	963
C4H4N2	1,3-Diazine	1	A1	3251	3082	0.948	95	964
		4	A1	1658	1572	0.948	95	965
		6	A1	1181	1155	0.978	95	966
		7	A1	1094	1065	0.973	95	967
		9	A1	699	679	0.972	95	968
		10	A2	1009	960	0.952	95	969
		12	B1	1029	1033	1.004	95	970
		13	B1	986	980	0.994	95	971
		15	B1	741	719	0.970	95	972
		18	B2	1655	1569	0.948	95	973
		21	B2	1302	1224	0.940	95	974
		24	B2	632	621	0.982	95	975
C4H4N2	Pyrazine	1	Ag	3223	3055	0.948	96	976
		4	Ag	1063	1016	0.956	96	977
		6	Au	1002	960	0.958	96	978
		7	Au	350	350	1.001	96	979
		9	B1u	3202	3012	0.941	96	980
		10	B1u	1541	1483	0.962	96	981
		12	B1u	1038	1018	0.981	96	982
		13	B2g	993	983	0.990	96	983
		15	B2u	3217	3069	0.954	96	984
		18	B2u	1110	1063	0.958	96	985
		21	B3g	1388	1346	0.970	96	986
		24	B3u	434	418	0.963	96	987
C3H3N3	1,3,5-Triazine	1	A1'	3222	3042	0.944	97	988
		2	A1'	1167	1132	0.970	97	989
		4	A2'	1415	1278	0.903	97	990
		5	A2'	1241	1068	0.861	97	991
		7	A2"	763	737	0.967	97	992
		8	E'	3216	3056	0.950	97	993
		9	E'	1647	1555	0.944	97	994
		12	E'	695	657	0.945	97	995
N2H4	Hydrazine	1	A	3588	3398	0.947	98	996
		2	A	3475	3329	0.958	98	997
		4	A	1371	1275	0.930	98	998
		7	A	458	377	0.822	98	999
		10	B	1725	1628	0.944	98	1000
C2H5SC2H5	Diethyl sulfide	1	A1	3156	2967	0.940	99	1001
		2	A1	3077	2874	0.934	99	1002
		4	A1	1532	1450	0.946	99	1003
		5	A1	1520	1427	0.939	99	1004
		7	A1	1340	1270	0.948	99	1005
		8	A1	1121	1047	0.934	99	1006
		10	A1	717	657	0.917	99	1007
		13	A2	3164	2967	0.938	99	1008
		16	A2	1280			99	1009
		19	A2	254			99	1010
		22	B1	3114	2930	0.941	99	1011
		24	B1	1285	1242	0.966	99	1012
		25	B1	1075			99	1013
		27	B1	251			99	1014
		28	B1	55			99	1015
		30	B2	3077	2874	0.934	99	1016
		31	B2	3069	2853	0.930	99	1017
		33	B2	1511	1427	0.944	99	1018
		36	B2	1073	1017	0.948	99	1019
		39	B2	337	345	1.025	99	1020
CF2O	Carbonic difluoride	2	A1	1001	965	0.964	100	1021
		5	B2	1320	1249	0.946	100	1022
CF3CN	Acetonitrile, trifluoro-	2	A1	1267	1227	0.968	101	1023
		3	A1	827	802	0.970	101	1024
		5	E	1277	1214	0.951	101	1025
		8	E	191	196	1.027	101	1026
C2H4S	Thiirane	2	A1	1527	1457	0.954	102	1027
		5	A1	674	627	0.931	102	1028
		11	B1	847	824	0.973	102	1029
		14	B2	1092	1051	0.962	102	1030
CH3CF3	Ethane, 1,1,1-trifluoro-	1	A1	3113	2974	0.955	103	1031
		3	A1	1318	1278	0.970	103	1032
		6	A2	248	225	0.905	103	1033
		8	E	1512	1450	0.959	103	1034
		11	E	539	540	1.002	103	1035
		12	E	361	365	1.010	103	1036
C4H2	Diacetylene	2	Σg	2325	2184	0.939	104	1037
		4	Σu	3515	3329	0.947	104	1038
		5	Σu	2144	2020	0.942	104	1039
		7	Πg	622	482	0.774	104	1040
		8	Πu	619	630	1.018	104	1041
C2N2	Cyanogen	1	Σg	2477	2330	0.941	105	1042
		3	Σu	2304	2158	0.937	105	1043
		4	Πg	570	503	0.882	105	1044
		5	Πu	256	234	0.914	105	1045
CH2CCH2	allene	1	A1	3177	3015	0.949	106	1046
		4	B1	892	865	0.970	106	1047
		7	B2	1446	1398	0.967	106	1048
		9	E	1030	999	0.970	106	1049
		10	E	867	841	0.970	106	1050
CH2CO	Ketene	1	A1	3236	3070	0.949	107	1051
		2	A1	2276	2152	0.946	107	1052
		4	A1	1192	1118	0.938	107	1053
		5	B1	596	588	0.987	107	1054
		7	B2	3331	3166	0.950	107	1055
		8	B2	1001	977	0.976	107	1056
OCS	Carbonyl sulfide	1	Σ	2170	2062	0.950	108	1057
		3	Π	517	520	1.006	108	1058
C5H12	Propane, 2,2-dimethyl-	3	A1	751	733	0.976	109	1059
		7	E	1106	999	0.903	109	1060
		8	E	337	335	0.993	109	1061
		15	T2	1550	1475	0.951	109	1062
		16	T2	1424	1372	0.964	109	1063
		17	T2	1305	1256	0.962	109	1064
		18	T2	960	925	0.964	109	1065
		19	T2	423	418	0.989	109	1066
C6H6	Fulvene	1	A1	3279	3088	0.942	110	1067
		2	A1	3255	3051	0.937	110	1068
		4	A1	1741	1632	0.938	110	1069
		5	A1	1574	1486	0.944	110	1070
		7	A1	1393	1342	0.964	110	1071
		8	A1	1115	1082	0.970	110	1072
		10	A1	926	894	0.966	110	1073
		11	A1	681	641	0.942	110	1074
		13	A2	788			110	1075
		16	B1	968	926	0.957	110	1076
		19	B1	644	613	0.951	110	1077
		22	B2	3274	3104	0.948	110	1078
		24	B2	1656	1550	0.936	110	1079
		25	B2	1366	1314	0.962	110	1080
		27	B2	1119	1077	0.963	110	1081
		28	B2	976	952	0.975	110	1082
		30	B2	338	350	1.036	110	1083
CH3CCCH3	2-Butyne	1	A1'	3061	2916	0.953	111	1084
		2	A1'	2401	2240	0.933	111	1085
		4	A1'	745	725	0.973	111	1086
		7	A2"	1439	1382	0.960	111	1087
		8	A2"	1204	1152	0.957	111	1088
		11	E'	1078	1054	0.977	111	1089
		14	E"	1507	1448	0.961	111	1090
		15	E"	1052	1029	0.978	111	1091
C3H6O	Oxetane	3	A1	1578	1473	0.934	112	1092
		5	A1	1407	1342	0.954	112	1093
		6	A1	1085	1134	1.046	112	1094
		8	A1	819	908	1.109	112	1095
		9	A2	3097	3000	0.969	112	1096
		11	A2	1181	1185	1.003	112	1097
		12	A2	849	986	1.162	112	1098
		14	B1	3097	2940	0.949	112	1099
		17	B1	775	836	1.078	112	1100
		20	B2	1546	1508	0.976	112	1101
		23	B2	1092	1228	1.124	112	1102
C3O2	Carbon suboxide	1	Σg	2314	2196	0.949	113	1103
		2	Σg	796	786	0.987	113	1104
		4	Σu	1676	1573	0.939	113	1105
		5	Πg	588	573	0.975	113	1106
		6	Πu	595	550	0.924	113	1107
ClCN	chlorocyanogen	1	Σ	2359	2216	0.939	114	1108
		2	Σ	768	744	0.969	114	1109
C5H10	2-Butene, 2-methyl-	2	A'	3168	2972	0.938	115	1110
		3	A'	3154	2972	0.942	115	1111
		5	A'	3056	2931	0.959	115	1112
		6	A'	3053	2908	0.953	115	1113
		8	A'	1786	1681	0.941	115	1114
		11	A'	1508	1453	0.963	115	1115
		25	A"	3108	2972	0.956	115	1116
		26	A"	3105	2972	0.957	115	1117
		28	A"	1517	1471	0.970	115	1118
		29	A"	1510	1471	0.974	115	1119
C5H6	1,3-Cyclopentadiene	3	A1	3054	2886	0.945	116	1120
		6	A1	1424	1365	0.958	116	1121
		8	A1	1040	994	0.956	116	1122
		9	A1	950	915	0.963	116	1123
		11	A2	1134	1100	0.970	116	1124
		12	A2	960	941	0.980	116	1125
		14	A2	523	516	0.986	116	1126
		15	B1	3086	2900	0.940	116	1127
		17	B1	925	891	0.963	116	1128
		20	B2	3265	3105	0.951	116	1129
		23	B2	1340	1292	0.964	116	1130
		26	B2	993	959	0.966	116	1131
CH3COF	Acetyl fluoride	1	A'	3222	3043	0.944	117	1132
		4	A'	1494	1440	0.964	117	1133
		7	A'	1025	1000	0.975	117	1134
		10	A'	412	420	1.020	117	1135
		13	A"	1081	1054	0.975	117	1136
		15	A"	137	123	0.900	117	1137
CH2CHCHClCH3	1-Butene, 3-chloro-	3	A	3183	3011	0.946	118	1138
		5	A	3162	2974	0.941	118	1139
		6	A	3133	2967	0.947	118	1140
		8	A	1747	1645	0.942	118	1141
		9	A	1519	1452	0.956	118	1142
		11	A	1476	1424	0.965	118	1143
		12	A	1433	1375	0.959	118	1144
		14	A	1326	1283	0.967	118	1145
		15	A	1282	1233	0.962	118	1146
		17	A	1129	1090	0.965	118	1147
		20	A	990	966	0.976	118	1148
		23	A	728	708	0.972	118	1149
		26	A	323	319	0.987	118	1150
		28	A	284	283	0.998	118	1151
		29	A	260	245	0.944	118	1152
CH3CHCHCH3	2-Butene, (Z)-	3	A1	3059	2878	0.941	119	1153
		6	A1	1444	1397	0.968	119	1154
		8	A1	1038	986	0.950	119	1155
		9	A1	891	880	0.987	119	1156
		11	A2	3111	2988	0.960	119	1157
		12	A2	1507	1464	0.971	119	1158
		14	A2	1015	880	0.867	119	1159
		15	A2	397	396	0.998	119	1160
		17	B1	3112	2965	0.953	119	1161
		20	B1	702	673	0.959	119	1162
		23	B2	3152	2965	0.941	119	1163
		26	B2	1462	1420	0.971	119	1164
		28	B2	1172	1135	0.968	119	1165
		29	B2	1003	986	0.983	119	1166
CH2CCHCH3	1,2-Butadiene	1	A'	3177	3061	0.964	120	1167
		3	A'	3161	2965	0.938	120	1168
		4	A'	3063	2905	0.948	120	1169
		6	A'	1532	1453	0.949	120	1170
		9	A'	1382	1330	0.962	120	1171
		12	A'	898	876	0.976	120	1172
		15	A'	213	210	0.987	120	1173
		17	A"	3125	2965	0.949	120	1174
		18	A"	1510	1453	0.962	120	1175
		20	A"	1033	1011	0.979	120	1176
		21	A"	904	842	0.931	120	1177
		23	A"	354	322	0.909	120	1178
CH3F	Methyl fluoride	1	A1	3060	2930	0.958	121	1179
		2	A1	1531	1464	0.956	121	1180
		4	E	3143	3006	0.956	121	1181
CH3PH2	Methyl phosphine	2	A'	3087	2938	0.952	122	1182
		5	A'	1362	1238	0.909	122	1183
		7	A'	1013	977	0.965	122	1184
		8	A'	753	740	0.983	122	1185
		10	A"	3175	2992	0.942	122	1186
		11	A"	2435	2312	0.949	122	1187
		13	A"	1055	1017	0.964	122	1188
C5H8	1,2-Butadiene, 3-methyl-	1	A1	3174	2987	0.941	123	1189
		3	A1	3056	2916	0.954	123	1190
		4	A1	2103	1996	0.949	123	1191
		6	A1	1496	1438	0.961	123	1192
		7	A1	1437	1369	0.953	123	1193
		9	A1	1041	973	0.935	123	1194
		10	A1	755	726	0.961	123	1195
		12	A2	3112	2941	0.945	123	1196
		15	A2	620	617	0.996	123	1197
		18	B1	3113	2941	0.945	123	1198
		21	B1	1035	1004	0.970	123	1199
		26	B2	3052	2916	0.956	123	1200
		27	B2	1509	1470	0.974	123	1201
		29	B2	1245	1191	0.957	123	1202
		30	B2	980	968	0.988	123	1203
		32	B2	613	554	0.904	123	1204
		33	B2	185	187	1.013	123	1205
CH3NO3	Methyl nitrate	1	A'	3214	3008	0.936	124	1206
		4	A'	1524	1468	0.963	124	1207
		7	A'	1207	1176	0.974	124	1208
		10	A'	699	657	0.940	124	1209
		13	A"	3191	3008	0.943	124	1210
		15	A"	1184	1136	0.959	124	1211
		16	A"	795	758	0.953	124	1212
		18	A"	151			124	1213
C5H6S	Thiophene, 3-methyl-	2	A'	3284	3104	0.945	125	1214
		5	A'	3066	2923	0.953	125	1215
		7	A'	1527	1447	0.948	125	1216
		8	A'	1494	1407	0.942	125	1217
		10	A'	1432	1373	0.959	125	1218
		11	A'	1272	1234	0.970	125	1219
		13	A'	1120	1080	0.965	125	1220
		14	A'	1024	993	0.970	125	1221
		16	A'	889	857	0.964	125	1222
		17	A'	859	830	0.966	125	1223
		19	A'	552	542	0.981	125	1224
		22	A"	1510	1452	0.961	125	1225
		25	A"	784	762	0.972	125	1226
		28	A"	465	464	0.998	125	1227
		30	A"	112			125	1228
CH3CHCHCH3	2-Butene, (E)-	3	Ag	3053	2874	0.941	126	1229
		5	Ag	1517	1457	0.961	126	1230
		6	Ag	1440	1385	0.962	126	1231
		8	Ag	1186	1146	0.967	126	1232
		9	Ag	893	866	0.970	126	1233
		11	Au	3110	2960	0.952	126	1234
		12	Au	1506	1449	0.962	126	1235
		14	Au	1014	964	0.951	126	1236
		17	Bg	3110	2954	0.950	126	1237
		20	Bg	758	750	0.990	126	1238
		23	Bu	3144	2960	0.942	126	1239
		25	Bu	1525	1449	0.950	126	1240
		26	Bu	1439	1393	0.968	126	1241
		28	Bu	1109	1072	0.967	126	1242
		29	Bu	996	987	0.991	126	1243
CH3ONO	Methyl nitrite	3	A'	1747	1613	0.923	127	1244
		6	A'	1204	1239	1.029	127	1245
		8	A'	914	838	0.917	127	1246
		9	A'	747	627	0.840	127	1247
		11	A"	3172	2991	0.943	127	1248
		12	A"	1503	1438	0.957	127	1249
		14	A"	390			127	1250
		15	A"	198	186	0.939	127	1251
CH3SSCH3	Disulfide, dimethyl	1	A	3194	2990	0.936	128	1252
		3	A	3085	2913	0.944	128	1253
		4	A	1502	1426	0.950	128	1254
		6	A	1386	1311	0.946	128	1255
		7	A	999	955	0.956	128	1256
		9	A	719	694	0.965	128	1257
		10	A	518	509	0.982	128	1258
		12	A	156	134	0.857	128	1259
		15	B	3178	2983	0.939	128	1260
		18	B	1485	1415	0.953	128	1261
		21	B	989	949	0.960	128	1262
		23	B	262	274	1.046	128	1263
		24	B	165	134	0.811	128	1264
C6H10	2-Hexyne	1	A'	3150	2972	0.944	129	1265
		3	A'	3078	2931	0.952	129	1266
		4	A'	3063	2919	0.953	129	1267
		6	A'	3040	2880	0.947	129	1268
		7	A'	2393	2188	0.914	129	1269
		9	A'	1519	1447	0.952	129	1270
		10	A'	1506	1435	0.953	129	1271
		12	A'	1441	1390	0.965	129	1272
		15	A'	1320	1282	0.971	129	1273
		18	A'	1073	1036	0.966	129	1274
		21	A'	784	739	0.943	129	1275
		23	A'	340	359	1.055	129	1276
		24	A'	280	272	0.972	129	1277
		26	A"	3142	2972	0.946	129	1278
		27	A"	3131	2995	0.956	129	1279
		29	A"	3074	2937	0.956	129	1280
		30	A"	1528	1453	0.951	129	1281
		32	A"	1339	1394	1.041	129	1282
		35	A"	1064	1032	0.970	129	1283
		38	A"	382	392	1.025	129	1284
		41	A"	87	88	1.016	129	1285
C3H7N	Cyclopropylamine	3	A'	3181	3032	0.953	130	1286
		6	A'	1538	1456	0.946	130	1287
		8	A'	1270	1214	0.956	130	1288
		9	A'	1202	1168	0.972	130	1289
		11	A'	1037	1020	0.983	130	1290
		12	A'	874	989	1.132	130	1291
		14	A'	785	762	0.970	130	1292
		15	A'	414	408	0.987	130	1293
		17	A"	3262	3100	0.950	130	1294
		20	A"	1295	1104	0.852	130	1295
		23	A"	1082	940	0.869	130	1296
		26	A"	404	396	0.980	130	1297
C6H8	1,3,5-Hexatriene, (E)-	1	Ag	3278	3085	0.941	131	1298
		2	Ag	3189	3054	0.958	131	1299
		4	Ag	3173	2989	0.942	131	1300
		5	Ag	1734	1627	0.938	131	1301
		7	Ag	1454	1400	0.963	131	1302
		10	Ag	1239	1192	0.962	131	1303
		13	Ag	349	355	1.018	131	1304
		16	Au	927	901	0.972	131	1305
		19	Au	101	90	0.893	131	1306
		21	Bg	931	928	0.997	131	1307
		22	Bg	901	872	0.967	131	1308
		24	Bg	227	217	0.955	131	1309
		25	Bu	3278	3099	0.946	131	1310
		27	Bu	3184	3019	0.948	131	1311
		28	Bu	3172	2953	0.931	131	1312
		30	Bu	1486	1432	0.964	131	1313
		33	Bu	1180	1186	1.005	131	1314
		36	Bu	147	170	1.158	131	1315
C4H6	Cyclobutene	3	A1	1678	1570	0.936	132	1316
		6	A1	1158	1186	1.024	132	1317
		9	A2	3118	2955	0.948	132	1318
		11	A2	1052	1081	1.027	132	1319
		12	A2	946	850	0.899	132	1320
		14	B1	3132	2955	0.943	132	1321
		15	B1	1116	1074	0.962	132	1322
		17	B1	656	635	0.968	132	1323
		18	B2	3215	3047	0.948	132	1324
		20	B2	1493	1427	0.956	132	1325
		21	B2	1349	1294	0.959	132	1326
		23	B2	928	888	0.957	132	1327
H2CS	Thioformaldehyde	1	A1	3115	2971	0.954	133	1328
		3	A1	1115	1059	0.950	133	1329
		4	B1	1039	990	0.953	133	1330
		6	B2	1024	991	0.967	133	1331
CH3SiH3	methyl silane	2	A1	2244	2166	0.965	134	1332
		3	A1	1327	1260	0.950	134	1333
		5	A1	702	700	0.997	134	1334
		9	E	1493	1403	0.940	134	1335
		12	E	516	540	1.046	134	1336
C4N2	2-Butynedinitrile	1	Σg	2423	2290	0.945	135	1337
		3	Σg	629	692	1.101	135	1338
		4	Σu	2388	2241	0.938	135	1339
		6	Πg	563	504	0.896	135	1340
		9	Πu	120	107	0.894	135	1341
BeO	beryllium oxide	1	Σ	1563	1457	0.932	136	1342
LiOH	lithium hydroxide	1	Σ	3991	3688	0.924	137	1343
		3	Π	238	257	1.077	137	1344
H2	Hydrogen diatomic	1	Σg	4447	4401	0.990	138	1345
Si2H6	disilane	2	A1g	917	909	0.991	139	1346
		5	A2u	2236	2154	0.964	139	1347
		9	Eg	635	625	0.985	139	1348
		10	Eu	2259	2179	0.964	139	1349
		12	Eu	376	379	1.010	139	1350
CCl2	dichloromethylene	1	A1	741	730	0.985	140	1351
C5H10S	2H-Thiopyran, tetrahydro-	1	A'	3140	2948	0.939	141	1352
		2	A'	3115	2929	0.940	141	1353
		4	A'	3067	2904	0.947	141	1354
		7	A'	1520	1451	0.955	141	1355
		10	A'	1404	1348	0.960	141	1356
		13	A'	1261	1215	0.964	141	1357
		15	A'	1049	965	0.920	141	1358
		16	A'	993	897	0.903	141	1359
		18	A'	840	813	0.968	141	1360
		19	A'	678	656	0.968	141	1361
		21	A'	361	359	0.996	141	1362
		22	A'	347	344	0.992	141	1363
		24	A"	3141	2948	0.938	141	1364
		27	A"	3059	2878	0.941	141	1365
		30	A"	1410	1338	0.949	141	1366
		33	A"	1306	1259	0.964	141	1367
		35	A"	1120	1090	0.973	141	1368
		36	A"	1109	1013	0.913	141	1369
		38	A"	924	905	0.979	141	1370
		39	A"	809	791	0.978	141	1371
		41	A"	402	398	0.990	141	1372
		42	A"	236	242	1.026	141	1373
C3H5	Allyl radical	1	A1	3291	3114	0.946	142	1374
		4	A1	1542	1488	0.965	142	1375
		6	A1	1050	1066	1.015	142	1376
		7	A1	424	427	1.008	142	1377
		9	A2	557	549	0.986	142	1378
		12	B1	534	518	0.970	142	1379
		15	B2	1537	1463	0.952	142	1380
C5H8	1,3-Pentadiene, (E)-	1	A'	3274	3090	0.944	143	1381
		2	A'	3187	3015	0.946	143	1382
		4	A'	3170	3015	0.951	143	1383
		7	A'	3052	2919	0.956	143	1384
		10	A'	1517	1433	0.945	143	1385
		13	A'	1349	1316	0.976	143	1386
		15	A'	1306	1280	0.980	143	1387
		16	A'	1229	1166	0.949	143	1388
		18	A'	1000	985	0.985	143	1389
		19	A'	920	862	0.937	143	1390
		21	A'	452	418	0.925	143	1391
		22	A'	195	212	1.085	143	1392
		24	A"	1503	1453	0.966	143	1393
		25	A"	1072	1017	0.948	143	1394
		27	A"	991	912	0.921	143	1395
		30	A"	650	615	0.947	143	1396
CH2NH	Methanimine	2	A'	3172	3024	0.953	144	1397
		3	A'	3066	2914	0.951	144	1398
		5	A'	1519	1452	0.956	144	1399
		6	A'	1390	1344	0.967	144	1400
		8	A"	1184	1127	0.952	144	1401
CF2	Difluoromethylene	3	B2	1181	1114	0.944	145	1402
CF3	Trifluoromethyl radical	1	A1	1118	1089	0.974	146	1403
C4H9N	Cyclobutylamine	2	A'	3175	2975	0.937	147	1404
		5	A'	3092	2905	0.940	147	1405
		8	A'	1529	1467	0.959	147	1406
		11	A'	1314	1291	0.982	147	1407
		13	A'	1183	1137	0.961	147	1408
		14	A'	1108	1120	1.010	147	1409
		16	A'	909	965	1.062	147	1410
		17	A'	894	788	0.882	147	1411
		19	A'	672	606	0.902	147	1412
		20	A'	406	448	1.102	147	1413
		22	A"	3590	3411	0.950	147	1414
		25	A"	1492	1452	0.973	147	1415
		28	A"	1276	1168	0.915	147	1416
		31	A"	1048	925	0.882	147	1417
		34	A"	781	788	1.010	147	1418
		36	A"	290	240	0.827	147	1419
SF6	Sulfur Hexafluoride	1	A1g	758	774	1.020	148	1420
HCO	Formyl radical	2	A'	1985	1868	0.941	149	1421
ClNO	Nitrosyl chloride	2	A'	632	596	0.943	150	1422
		3	A'	342	332	0.970	150	1423
C3H4	cyclopropene	2	A1	3076	2909	0.946	151	1424
		5	A1	1206	1110	0.921	151	1425
		8	A2	866	820	0.947	151	1426
		11	B1	611	569	0.932	151	1427
		13	B2	1094	1043	0.953	151	1428
		14	B2	1048	1011	0.964	151	1429
C4H8O	Cyclobutanol	2	A'	3165	2993	0.946	152	1430
		5	A'	3104	2943	0.948	152	1431
		7	A'	1540	1469	0.954	152	1432
		8	A'	1513	1450	0.959	152	1433
		10	A'	1361	1278	0.939	152	1434
		11	A'	1287	1241	0.964	152	1435
		13	A'	1180	1097	0.929	152	1436
		14	A'	1099	1071	0.974	152	1437
		16	A'	924	825	0.893	152	1438
		19	A'	462	457	0.989	152	1439
		22	A"	3072	2964	0.965	152	1440
		25	A"	1269	1199	0.945	152	1441
		27	A"	1204	1029	0.855	152	1442
		28	A"	1064	958	0.901	152	1443
		30	A"	947	902	0.953	152	1444
		31	A"	796	781	0.982	152	1445
		33	A"	317	243	0.768	152	1446
C3H3	Propargyl radical	1	A1	3505	3322	0.948	153	1447
		7	B1	432	490	1.135	153	1448
NF2	Difluoroamino radical	2	A1	586	573	0.978	154	1449
CCl	carbon monochloride	1	Σ	872	877	1.005	155	1450
SiH2Cl2	dichlorosilane	2	A1	952	954	1.002	156	1451
		5	A2	712	710	0.997	156	1452
		8	B2	885	876	0.990	156	1453
CHOCHCHCH3	2-Butenal	2	A'	3172	2995	0.944	157	1454
		3	A'	3155	2963	0.939	157	1455
		5	A'	2914	2805	0.963	157	1456
		6	A'	1834	1720	0.938	157	1457
		8	A'	1509	1455	0.964	157	1458
		11	A'	1342	1304	0.972	157	1459
		14	A'	1122	1074	0.957	157	1460
		17	A'	462	464	1.004	157	1461
		19	A"	3121	2980	0.955	157	1462
		20	A"	1502	1455	0.969	157	1463
		22	A"	1041	973	0.935	157	1464
		23	A"	1013	928	0.916	157	1465
		25	A"	300	295	0.983	157	1466
		26	A"	204	173	0.850	157	1467
C4H5N	Cyclopropanecarbonitrile	1	A'	3287	3120	0.949	158	1468
		3	A'	3192	3044	0.954	158	1469
		4	A'	2390	2264	0.947	158	1470
		6	A'	1408	1344	0.954	158	1471
		7	A'	1247	1195	0.959	158	1472
		9	A'	1085	1049	0.967	158	1473
		12	A'	773	736	0.952	158	1474
		15	A"	3274	3094	0.945	158	1475
		18	A"	1216	1180	0.971	158	1476
		20	A"	1099	1088	0.990	158	1477
		21	A"	936	880	0.940	158	1478
		23	A"	561	543	0.968	158	1479
		24	A"	218	222	1.018	158	1480
C4H6	Methylenecyclopropane	2	A1	3149	3002	0.953	159	1481
		5	A1	1467	1410	0.961	159	1482
		8	A1	776	723	0.932	159	1483
		11	A2	969	937	0.967	159	1484
		13	B1	3233	3071	0.950	159	1485
		14	B1	1110	1072	0.966	159	1486
		16	B1	765	748	0.978	159	1487
		17	B1	295	360	1.221	159	1488
		19	B2	3148	2999	0.953	159	1489
		20	B2	1472	1353	0.919	159	1490
		22	B2	1085	1125	1.037	159	1491
C5H12S	Propane, 2-methyl-2-(methylthio)-	1	A'	3177	2967	0.934	160	1492
		2	A'	3161	2967	0.939	160	1493
		4	A'	3136	2967	0.946	160	1494
		7	A'	3062	2875	0.939	160	1495
		10	A'	1514	1445	0.955	160	1496
		13	A'	1426	1364	0.957	160	1497
		15	A'	1269	1210	0.954	160	1498
		16	A'	1216	1161	0.954	160	1499
		18	A'	991			160	1500
		19	A'	961	932	0.970	160	1501
		21	A'	750	722	0.963	160	1502
		22	A'	598	588	0.983	160	1503
		24	A'	366	367	1.002	160	1504
		27	A'	223	226	1.014	160	1505
		30	A"	3157	2967	0.940	160	1506
		33	A"	1532	1460	0.953	160	1507
		35	A"	1504	1445	0.961	160	1508
		36	A"	1493	1435	0.961	160	1509
		38	A"	1265	1181	0.934	160	1510
		39	A"	1057	1026	0.970	160	1511
		41	A"	978	952	0.974	160	1512
		42	A"	952	932	0.979	160	1513
		44	A"	310	305	0.985	160	1514
		45	A"	283			160	1515
		47	A"	175			160	1516
HCP	HCP	1	Σ	3404	3217	0.945	161	1517
		3	Π	740	674	0.911	161	1518
HNC	hydrogen isocyanide	1	Σ	3864	3653	0.945	162	1519
		2	Σ	2136	2029	0.950	162	1520
SO2	Sulfur dioxide	2	A1	512	518	1.011	163	1521
		3	B2	1380	1362	0.987	163	1522
SO3	Sulfur trioxide	2	A2"	473	498	1.053	164	1523
		4	E'	508	530	1.042	164	1524
AlCl3	Aluminum trichloride	1	A1'	385	375	0.975	165	1525
		2	A2"	198	183	0.923	165	1526
		4	E'	146	150	1.025	165	1527
LiCl	lithium chloride	1	Σ	629	643	1.022	166	1528
C2Cl2	dichloroacetylene	3	Σu	1028	988	0.961	167	1529
		5	Πu	181	172	0.949	167	1530
LiH	Lithium Hydride	1	Σ	1389	1405	1.012	168	1531
ClFO3	Perchloryl fluoride	1	A1	1042	1061	1.019	169	1532
		3	A1	514	549	1.068	169	1533
		5	E	547	589	1.077	169	1534
SiO2	silicon dioxide	3	Πu	272	273	1.001	170	1535
BF3	Borane, trifluoro-	2	A2"	686	691	1.007	171	1536
		4	E'	479	480	1.001	171	1537
HCl	Hydrogen chloride	1	Σ	2996	2991	0.998	172	1538
NaCl	Sodium Chloride	1	Σ	359	365	1.015	173	1539
PF5	Phosphorus pentafluoride	1	A1'	798	816	1.022	174	1540
		3	A2"	1015	947	0.933	174	1541
		4	A2"	549	575	1.048	174	1542
		7	E'	175	174	0.996	174	1543
H2SO4	Sulfuric acid	3	A	1181	1136	0.962	175	1544
		5	A	527	548	1.041	175	1545
		6	A	421	422	1.002	175	1546
		8	A	231	224	0.970	175	1547
		9	B	3748	3567	0.952	175	1548
		11	B	1196	1157	0.967	175	1549
		12	B	883	882	0.998	175	1550
		14	B	475	506	1.065	175	1551
		15	B	309	288	0.932	175	1552
MgH2	magnesium dihydride	2	Σu	1627	1572	0.966	176	1553
		3	Πu	449	440	0.979	176	1554
HNO3	Nitric acid	1	A'	3726	3550	0.953	177	1555
		4	A'	1371	1325	0.966	177	1556
		7	A'	602	579	0.961	177	1557
PCl3	Phosphorus trichloride	3	?a	504	482	0.957	178	1558
		5	E	184	198	1.077	178	1559
H2O2	Hydrogen peroxide	2	A	1496	1402	0.937	179	1560
		5	B	3770	3608	0.957	179	1561
Cl2	Chlorine diatomic	1	Σg	549	560	1.020	180	1562
HNO2	Nitrous acid	2	A'	1839	1700	0.924	181	1563
		5	A'	671	596	0.888	181	1564
H2S	Hydrogen sulfide	1	A1	2749	2615	0.951	182	1565
		2	A1	1252	1183	0.945	182	1566
F2O	Difluorine monoxide	2	A1	494	461	0.933	183	1567
		3	B2	952	831	0.873	183	1568
NF3	Nitrogen trifluoride	2	A1	670	647	0.966	184	1569
		3	E	980	907	0.925	184	1570
		4	E	502	492	0.980	184	1571
PF3	Phosphorus trifluoride	3	E	892	860	0.964	185	1572
		4	E	321	344	1.071	185	1573
AlF3	Aluminum trifluoride	1	A1'	710	690	0.971	186	1574
		2	A2"	293	297	1.013	186	1575
		4	E'	257	263	1.024	186	1576
AlH3	aluminum trihydride	1	A1'	1930	1900	0.985	187	1577
		3	E'	1942	1883	0.969	187	1578
BeH2	beryllium dihydride	2	Σu	2266	2159	0.953	188	1579
HSO3F	Fluorosulfonic acid	1	A	3743	3602	0.962	189	1580
		4	A	1191	1150	0.966	189	1581
		6	A	829	823	0.993	189	1582
		7	A	527	562	1.067	189	1583
		9	A	491	518	1.054	189	1584
		10	A	398	409	1.027	189	1585
		12	A	265	266	1.002	189	1586
LiF	lithium fluoride	1	Σ	1008	911	0.904	190	1587
C5H12S	Propane, 2-methyl-2-(methylthio)-	6	A'	3068	2875	0.937	191	1588
		9	A'	1530	1460	0.954	191	1589
		12	A'	1454	1391	0.957	191	1590
		20	A'	842	815	0.967	191	1591
		23	A'	425	419	0.986	191	1592
		26	A'	281			191	1593
		29	A"	3160	2967	0.939	191	1594
		32	A"	3059	2875	0.940	191	1595
		43	A"	403	403	0.999	191	1596
		46	A"	240			191	1597
HCP	HCP	2	Σ	1359	1278	0.941	192	1598
SO3	Sulfur trioxide	1	A1'	1062	1065	1.003	193	1599
AlCl3	Aluminum trichloride	3	E'	627	595	0.949	194	1600
C2Cl2	dichloroacetylene	2	Σg	492	477	0.969	195	1601
ClFO3	Perchloryl fluoride	2	A1	752	715	0.951	196	1602
		6	E	363	405	1.115	196	1603
SiO2	silicon dioxide	2	Σu	1471	1416	0.963	197	1604
BF3	Borane, trifluoro-	1	A1'	896	888	0.991	198	1605
NaH	sodium hydride	1	Σ	1177	1172	0.995	199	1606
PF5	Phosphorus pentafluoride	6	E'	509	533	1.047	200	1607
HF	Hydrogen fluoride	1	Σ	4046	4138	1.023	201	1608
H2SO4	Sulfuric acid	2	A	1216	1216	1.000	202	1609
		13	B	527	558	1.059	202	1610
NaF	sodium fluoride	1	Σ	568	536	0.943	203	1611
HNO3	Nitric acid	3	A'	1425	1331	0.934	204	1612
		6	A'	685	647	0.945	204	1613
		9	A"	522	456	0.874	204	1614
PCl3	Phosphorus trichloride	2	?a	504	252	0.500	205	1615
H2O2	Hydrogen peroxide	3	A	1003	877	0.874	206	1616
		6	B	1365	1266	0.928	206	1617
HNO2	Nitrous acid	1	A'	3761	3591	0.955	207	1618
		4	A'	918	790	0.861	207	1619
PF3	Phosphorus trifluoride	2	A1	460	487	1.059	208	1620
SiF4	Silicon tetrafluoride	2	E	255	268	1.050	209	1621
AlH3	aluminum trihydride	2	A2"	700	698	0.996	210	1622
		4	E'	778	783	1.007	210	1623
HSO3F	Fluorosulfonic acid	3	A	1241	1243	1.002	211	1624
		11	A	351	390	1.112	211	1625
H2CO	Formaldehyde	3	A1	1566	1500	0.958	212	1626
		6	B2	1283	1249	0.974	212	1627
C3H4O2	β–Propiolactone	3	A'	1981	1882	0.950	213	1628
		6	A'	1375	1319	0.959	213	1629
		14	A"	3198	3028	0.947	213	1630
		17	A"	1175	1139	0.969	213	1631
		20	A"	521	490	0.940	213	1632
CH3CH2OH	Ethanol	2	A'	3165	2984	0.943	214	1633
		5	A'	1561	1490	0.955	214	1634
		8	A'	1423	1371	0.964	214	1635
		11	A'	1060	1028	0.969	214	1636
		19	A"	829	812	0.979	214	1637
HCOOH	Formic acid	2	A'	3112	2943	0.946	215	1638
		5	A'	1341	1229	0.916	215	1639
CH3COOH	Acetic acid	3	A'	3096	2944	0.951	216	1640
		6	A'	1443	1382	0.958	216	1641
		9	A'	1014	989	0.975	216	1642
		17	A"	552	534	0.968	216	1643
CH3OH	Methyl alcohol	1	A'	3823	3681	0.963	217	1644
		4	A'	1543	1477	0.957	217	1645
		7	A'	1125	1060	0.942	217	1646
CH3COCH3	Acetone	2	A1	3074	2937	0.955	218	1647
		10	A2	1490	1426	0.957	218	1648
		13	B1	3143	2972	0.946	218	1649
		16	B1	489	484	0.989	218	1650
		19	B2	3068	2937	0.957	218	1651
		22	B2	1258	1216	0.966	218	1652
		2	A'	3122	2937	0.941	218	1653
		10	A'	811	1426	1.758	218	1654
		13	A'	188	2972	15.767	218	1655
		16	A"	3013	484	0.161	218	1656
		19	A"	1398	2937	2.100	218	1657
		22	A"	968	1216	1.256	218	1658
CHCl3	Chloroform	3	A1	379	366	0.966	219	1659
		5	E	779	774	0.994	219	1660
C2H6O2S	Dimethyl sulfone	4	A1	1385	1337	0.966	220	1661
		7	A1	693	703	1.014	220	1662
		10	A2	3213	3024	0.941	220	1663
		13	A2	283	326	1.152	220	1664
		16	B1	1490	1428	0.959	220	1665
		24	B2	1365	1322	0.968	220	1666
		27	B2	446	465	1.043	220	1667
C6H6	Benzene	1	A1g	3239	3062	0.945	221	1668
		4	A2u	694	673	0.969	221	1669
		7	B2g	1018	995	0.977	221	1670
		16	E2g	1680	1596	0.950	221	1671
		19	E2u	978	975	0.997	221	1672
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3101	2951	0.952	222	1673
		8	E	1504	1457	0.969	222	1674
		11	E	352	351	0.998	222	1675
C2H6	Ethane	1	A1g	3072	2896	0.943	223	1676
		8	Eg	1531	1468	0.959	223	1677
		11	Eu	1535	1460	0.951	223	1678
CH3Cl	Methyl chloride	1	A1	3113	2966	0.953	224	1679
		4	E	3220	3042	0.945	224	1680
CH3NH2	methyl amine	3	A'	2995	2820	0.942	225	1681
		6	A'	1485	1430	0.963	225	1682
		9	A'	880	780	0.886	225	1683
		12	A"	1548	1485	0.960	225	1684
CH3SH	Methanethiol	2	A'	3095	2931	0.947	226	1685
		5	A'	1398	1335	0.955	226	1686
		8	A'	733	708	0.967	226	1687
C3H8	Propane	5	A1	1518	1462	0.963	227	1688
		8	A1	899	869	0.967	227	1689
		11	A2	1517	1451	0.957	227	1690
		14	A2	223	216	0.970	227	1691
		17	B1	1536	1472	0.959	227	1692
		20	B1	276	268	0.969	227	1693
CH3CCH	propyne	2	A1	3068	2918	0.951	228	1694
		5	A1	970	931	0.960	228	1695
		7	E	1505	1452	0.965	228	1696
		10	E	349	328	0.939	228	1697
CH3CH2Cl	Ethyl chloride	2	A'	3125	2946	0.943	229	1698
		10	A'	690	677	0.980	229	1699
		13	A"	3170	2986	0.942	229	1700
		16	A"	1100	974	0.885	229	1701
CH2CHCl	Ethene, chloro-	2	A'	3259	3086	0.947	230	1702
		5	A'	1424	1368	0.961	230	1703
		8	A'	737	720	0.976	230	1704
		11	A"	924	896	0.970	230	1705
CH2CHF	Ethene, fluoro-	8	A'	959	929	0.969	231	1706
		11	A"	878	863	0.983	231	1707
CH3CH2NH2	Ethylamine	3	A'	3070	2840	0.925	232	1708
		11	A'	1096	1086	0.991	232	1709
		14	A'	404	403	0.998	232	1710
		17	A"	3106	2906	0.936	232	1711
		20	A"	1289	1293	1.003	232	1712
		23	A"	310	259	0.835	232	1713
CH3CN	Acetonitrile	3	A1	1435	1385	0.965	233	1714
		7	E	1072	1041	0.971	233	1715
CH3CHO	Acetaldehyde	5	A'	1486	1433	0.964	234	1716
		8	A'	1144	1114	0.974	234	1717
		11	A"	3136	2964	0.945	234	1718
		14	A"	779	764	0.981	234	1719
CH3CH2SH	ethanethiol	1	A'	3159	2966	0.939	235	1720
		4	A'	2719	2580	0.949	235	1721
		7	A'	1440	1385	0.962	235	1722
		15	A"	3145	2930	0.932	235	1723
		18	A"	1067	1049	0.983	235	1724
CH2Cl2	Methylene chloride	1	A1	3159	2999	0.949	236	1725
CH2F2	Methane, difluoro-	6	B1	3148	3014	0.957	237	1726
		9	B2	1164	1090	0.936	237	1727
CHONH2	formamide	6	A'	1441	1390	0.965	238	1728
		9	A'	567	581	1.025	238	1729
		12	A"	146	289	1.974	238	1730
HNCO	Isocyanic acid	1	A'	3730	3538	0.949	239	1731
		4	A'	791	777	0.982	239	1732
CS2	Carbon disulfide	3	Πu	409	397	0.970	240	1733
CH3SCH3	Dimethyl sulfide	1	A1	3181	2998	0.942	241	1734
		4	A1	1403	1331	0.948	241	1735
		7	A1	263	282	1.072	241	1736
		15	B1	189	182	0.964	241	1737
		18	B2	1506	1444	0.959	241	1738
		21	B2	773	743	0.961	241	1739
C3H6	Cyclopropane	4	A1"	1167	1126	0.965	242	1740
		7	A2"	869	854	0.983	242	1741
		9	E'	1495	1438	0.962	242	1742
		12	E"	3251	3082	0.948	242	1743
C2H4O	Ethylene oxide	2	A1	1578	1498	0.949	243	1744
		5	A1	937	877	0.936	243	1745
CH3CH(CH3)CH3	Isobutane	1	A1	3137	2962	0.944	244	1746
		4	A1	1540	1477	0.959	244	1747
		12	A2	215	198	0.923	244	1748
		14	E	3129	2962	0.947	244	1749
		17	E	1514	1475	0.974	244	1750
		24	E	263			244	1751
CH3CHClCH3	Propane, 2-chloro-	1	A'	3178	3005	0.945	245	1752
		4	A'	3077	2878	0.935	245	1753
		7	A'	1444	1390	0.962	245	1754
		10	A'	1099	1065	0.969	245	1755
		13	A'	425	418	0.983	245	1756
		21	A"	1431	1377	0.962	245	1757
		24	A"	966	972	1.007	245	1758
		27	A"	247	276	1.117	245	1759
CH2CCl2	Ethene, 1,1-dichloro-	2	A1	1706	1627	0.953	246	1760
		5	A1	308	299	0.972	246	1761
		8	B1	484	460	0.951	246	1762
		11	B2	806	800	0.993	246	1763
CH3COCl	Acetyl Chloride	2	A'	3095	2948	0.952	247	1764
		10	A'	348	348	0.999	247	1765
		13	A"	1056	1032	0.977	247	1766
CH3CHF2	Ethane, 1,1-difluoro-	2	A'	3103	2975	0.959	248	1767
		5	A'	1466	1413	0.964	248	1768
		8	A'	1170	1140	0.975	248	1769
		11	A'	466	468	1.004	248	1770
CH2CF2	Ethene, 1,1-difluoro-	3	A1	1429	1360	0.952	249	1771
		6	A2	729	714	0.980	249	1772
CCl2O	Phosgene	5	B2	872	849	0.974	250	1773
N(CH3)3	Trimethylamine	4	A1	1508	1444	0.957	251	1774
		7	A1	357	367	1.026	251	1775
		10	A2	1081	1046	0.968	251	1776
		14	E	2946	2776	0.942	251	1777
		18	E	1338	1275	0.953	251	1778
		21	E	428	424	0.990	251	1779
CFCl3	Trichloromonofluoromethane	2	A1	542	535	0.987	252	1780
		6	E	250	241	0.965	252	1781
CF3Cl	Methane, chlorotrifluoro-	2	A1	792	781	0.986	253	1782
		6	E	346	350	1.010	253	1783
C2F6	hexafluoroethane	2	A1g	821	809	0.986	254	1784
		5	A2u	1150	1117	0.971	254	1785
		10	Eu	1305	1251	0.959	254	1786
C5H8	1,3-Butadiene, 2-methyl-	5	A'	3180	3000	0.943	255	1787
		8	A'	1745	1638	0.939	255	1788
		11	A'	1479	1420	0.960	255	1789
		14	A'	1357	1313	0.968	255	1790
		17	A'	1018	1012	0.994	255	1791
		25	A"	1084	1034	0.954	255	1792
		28	A"	927	907	0.979	255	1793
		31	A"	406	290	0.714	255	1794
CHOCH(CH3)CH3	Propanal, 2-methyl-	3	A'	3103	2940	0.947	256	1795
		11	A'	1329	1329	1.000	256	1796
		14	A'	943	922	0.978	256	1797
		17	A'	352	395	1.123	256	1798
		20	A"	3157	2990	0.947	256	1799
		23	A"	1517	1467	0.967	256	1800
		26	A"	1361	1290	0.948	256	1801
CH2ClCHClCH3	Propane, 1,2-dichloro-	3	A	3171	2991	0.943	257	1802
		6	A	3087	2908	0.942	257	1803
		9	A	1503	1446	0.962	257	1804
		12	A	1340	1286	0.960	257	1805
		15	A	1169	1120	0.958	257	1806
		23	A	357	358	1.003	257	1807
		26	A	209	203	0.970	257	1808
CH3COCH2CH3	2-Butanone	1	A'	3198	2983	0.933	258	1809
		4	A'	3072	2910	0.947	258	1810
		7	A'	1525	1460	0.957	258	1811
		10	A'	1438	1373	0.955	258	1812
		13	A'	1209	1182	0.978	258	1813
		21	A"	3173	2983	0.940	258	1814
		24	A"	1521	1460	0.960	258	1815
		27	A"	1143	1108	0.969	258	1816
		30	A"	475	460	0.968	258	1817
		33	A"	27i	87	-3.270	258	1818
CHClCCl2	Trichloroethylene	4	A'	963	931	0.967	259	1819
		7	A'	398	384	0.966	259	1820
		10	A"	817	780	0.955	259	1821
CH3COOCH3	methyl acetate	1	A'	3218	3035	0.943	260	1822
		9	A'	1422	1375	0.967	260	1823
		12	A'	1113	1060	0.952	260	1824
		15	A'	656	639	0.975	260	1825
		18	A"	3173	3005	0.947	260	1826
		21	A"	1501	1430	0.953	260	1827
C6H5CHO	benzaldehyde	2	A'	3237	3081	0.952	261	1828
		5	A'	3203	3034	0.947	261	1829
		8	A'	1684	1614	0.958	261	1830
		11	A'	1510	1460	0.967	261	1831
		14	A'	1348	1276	0.946	261	1832
		22	A'	664	649	0.977	261	1833
		25	A'	218	224	1.025	261	1834
		28	A"	992	978	0.986	261	1835
		31	A"	766	740	0.966	261	1836
		34	A"	419	400	0.954	261	1837
CH2CHCHCH2	1,3-Butadiene	2	Ag	3189	3003	0.942	262	1838
		5	Ag	1493	1438	0.963	262	1839
		8	Ag	914	894	0.978	262	1840
		16	Bg	787	770	0.979	262	1841
		19	Bu	3183	2984	0.938	262	1842
		22	Bu	1328	1294	0.975	262	1843
CHCCH2CH3	1-Butyne	3	A'	3082			263	1844
		6	A'	1532	1470	0.959	263	1845
		9	A'	1370	1322	0.965	263	1846
		12	A'	868	840	0.967	263	1847
		15	A'	204	197	0.965	263	1848
		23	A"	370	344	0.930	263	1849
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3135	2957	0.943	264	1850
		9	Au	789	773	0.980	264	1851
		12	Bg	1318	1264	0.959	264	1852
		15	Bu	1516	1461	0.964	264	1853
		18	Bu	217	222	1.021	264	1854
C3H3N	acrylonitrile	2	A'	3224	3078	0.955	265	1855
		5	A'	1716	1615	0.941	265	1856
		8	A'	1121	1096	0.978	265	1857
		11	A'	238	242	1.018	265	1858
		14	A"	718	683	0.951	265	1859
C3H6O	2-Propen-1-ol	2	A	3267	3102	0.950	266	1860
		10	A	1443	1384	0.958	266	1861
		13	A	1255	1191	0.949	266	1862
		16	A	1042	1038	0.996	266	1863
		19	A	931	885	0.950	266	1864
		22	A	328	377	1.149	266	1865
C2H2O2	Ethanedial	1	Ag	3002	2843	0.947	267	1866
		4	Ag	1093	1065	0.974	267	1867
		7	Au	146	127	0.871	267	1868
		10	Bu	1853	1732	0.935	267	1869
CH3OCHO	methyl formate	3	A'	3094	2943	0.951	268	1870
		6	A'	1491	1445	0.969	268	1871
		9	A'	1207	1166	0.966	268	1872
		17	A"	356	332	0.932	268	1873
C6H5Cl	chlorobenzene	3	A1	3217	3031	0.942	269	1874
		11	A1	424	417	0.984	269	1875
		14	A2	418	403	0.964	269	1876
		17	B1	759	741	0.976	269	1877
		20	B1	192	198	1.032	269	1878
		23	B2	1669	1598	0.958	269	1879
		26	B2	1341	1271	0.948	269	1880
C5H12	Pentane	3	A1	3055	2866	0.938	270	1881
		6	A1	1524	1463	0.960	270	1882
		9	A1	1386	1346	0.971	270	1883
		17	A2	1527	1462	0.957	270	1884
		20	A2	1004	993	0.989	270	1885
		23	A2	115	131	1.143	270	1886
		26	B1	3066	2930	0.956	270	1887
		29	B1	1222	1170	0.958	270	1888
		37	B2	1534	1476	0.962	270	1889
		40	B2	1431	1379	0.964	270	1890
		43	B2	1061	1024	0.965	270	1891
CH3CH2CH2CN	Butanenitrile	1	A'	3159	2977	0.942	271	1892
		4	A'	3070	2883	0.939	271	1893
		12	A'	1131	1100	0.972	271	1894
		15	A'	897	842	0.939	271	1895
		18	A'	166			271	1896
		21	A"	3110	2950	0.948	271	1897
		24	A"	1274	1234	0.968	271	1898
		27	A"	752	764	1.016	271	1899
C3H2N2	Malononitrile	8	A2	382	367	0.960	272	1900
		11	B1	348	337	0.968	272	1901
		14	B2	1011	982	0.971	272	1902
C4H5N	Pyrrole	1	A1	3713	3531	0.951	273	1903
		4	A1	1537	1472	0.958	273	1904
		7	A1	1114	1075	0.964	273	1905
		10	A2	879	864	0.983	273	1906
		18	B2	3276	3119	0.952	273	1907
		21	B2	1324	1288	0.973	273	1908
		24	B2	877	866	0.987	273	1909
C4H8O	Furan, tetrahydro-	3	A	3084	2913	0.945	274	1910
		6	A	1523	1462	0.960	274	1911
		9	A	1279	1227	0.959	274	1912
		12	A	1059	1029	0.972	274	1913
		20	B	3087	2912	0.943	274	1914
		23	B	1511	1450	0.959	274	1915
		26	B	1278	1244	0.973	274	1916
		29	B	984	955	0.971	274	1917
		32	B	580	591	1.018	274	1918
C4H4O	Furan	1	A1	3332	3161	0.949	275	1919
		4	A1	1450	1384	0.954	275	1920
		7	A1	1036	995	0.960	275	1921
		15	B2	3326	3154	0.948	275	1922
		18	B2	1301	1267	0.974	275	1923
		21	B2	892	873	0.978	275	1924
C4H4S	Thiophene	2	A1	3258	3098	0.951	276	1925
		5	A1	1118	1083	0.969	276	1926
		8	A1	621	608	0.979	276	1927
		11	A2	580	567	0.978	276	1928
		19	B2	1122	1085	0.967	276	1929
C6H14	Hexane	1	Ag	3145	2966	0.943	277	1930
		4	Ag	3034	2852	0.940	277	1931
		7	Ag	1512	1440	0.953	277	1932
		10	Ag	1353	1305	0.965	277	1933
		13	Ag	1048	1007	0.961	277	1934
		21	Au	1352	1303	0.964	277	1935
		24	Au	813	824	1.013	277	1936
		27	Au	104	94	0.908	277	1937
		30	Bg	3091	2908	0.941	277	1938
		33	Bg	1347	1305	0.969	277	1939
		41	Bu	3063	2884	0.941	277	1940
		44	Bu	1540	1476	0.959	277	1941
		47	Bu	1438	1387	0.964	277	1942
		50	Bu	1100	1061	0.964	277	1943
		53	Bu	466	470	1.008	277	1944
C4H4N2	Succinonitrile	3	Ag	1493	1422	0.953	278	1945
		6	Ag	988	809	0.819	278	1946
		9	Au	3158	2985	0.945	278	1947
		12	Au	414	357	0.863	278	1948
		20	Bu	1499	1425	0.951	278	1949
		23	Bu	536	526	0.981	278	1950
C6H12	Cyclohexane	8	A1u	1147	1157	1.009	279	1951
		11	A2g	1079	1090	1.010	279	1952
		14	A2u	1517	1437	0.947	279	1953
		17	Eg	3102	2930	0.945	279	1954
		24	Eg	427	426	0.998	279	1955
		27	Eu	1512	1457	0.964	279	1956
		8	A	1530	1157	0.756	279	1957
		11	A	1380	1090	0.790	279	1958
		14	A	1286	1437	1.117	279	1959
		17	A	1053	2930	2.782	279	1960
		31	B	3049	426	0.140	279	1961
		37	B	1393	1457	1.046	279	1962
C5H5N	Pyridine	2	A1	3218	3073	0.955	280	1963
		5	A1	1539	1483	0.964	280	1964
		8	A1	1061	1032	0.972	280	1965
		19	B2	3235	3087	0.954	280	1966
		22	B2	1496	1442	0.964	280	1967
		25	B2	1183	1143	0.966	280	1968
C3H6O3	1,3,5-Trioxane	2	A1	2978	2855	0.959	281	1969
		5	A1	1015	970	0.955	281	1970
		12	E	2961	2855	0.964	281	1971
		15	E	1351	1309	0.969	281	1972
		18	E	996	935	0.939	281	1973
C5H11N	Piperidine	3	A'	3107	2931	0.943	282	1974
		6	A'	3047	2850	0.935	282	1975
		9	A'	1518	1452	0.957	282	1976
		12	A'	1401	1365	0.974	282	1977
		15	A'	1182	1164	0.985	282	1978
		23	A'	436	432	0.990	282	1979
		26	A"	3118	2940	0.943	282	1980
		29	A"	2928	2803	0.957	282	1981
		32	A"	1496	1436	0.960	282	1982
		35	A"	1363	1285	0.942	282	1983
		43	A"	829	810	0.978	282	1984
		3	A'	3105	2931	0.944	282	1985
		6	A'	3046	2850	0.936	282	1986
		9	A'	1509	1452	0.962	282	1987
		12	A'	1402	1365	0.974	282	1988
		15	A'	1205	1164	0.966	282	1989
		23	A'	438	432	0.987	282	1990
		26	A"	3110	2940	0.945	282	1991
		29	A"	3040	2803	0.922	282	1992
		32	A"	1494	1436	0.961	282	1993
		35	A"	1363	1285	0.943	282	1994
		43	A"	815	810	0.994	282	1995
CH2CHCH3	Propene	2	A'	3181	3013	0.947	283	1996
		5	A'	3056	2871	0.939	283	1997
		16	A"	1506	1443	0.958	283	1998
		19	A"	942	912	0.968	283	1999
CH3OCH3	Dimethyl ether	3	A1	1550	1464	0.944	284	2000
		6	A1	991	928	0.936	284	2001
		14	B1	1214	1179	0.971	284	2002
		17	B2	2995	2817	0.941	284	2003
		20	B2	1246	1227	0.985	284	2004
CH2C(CH3)CH3	1-Propene, 2-methyl-	7	A1	1434	1366	0.952	285	2005
		10	A1	376	383	1.018	285	2006
		13	A2	1033	1076	1.041	285	2007
		16	B1	3109	2945	0.947	285	2008
		19	B1	923	890	0.964	285	2009
		27	B2	1322	1282	0.969	285	2010
		30	B2	436	430	0.985	285	2011
CH3CH2CHO	Propanal	2	A'	3090	2904	0.940	286	2012
		5	A'	1867	1743	0.933	286	2013
		8	A'	1446	1390	0.962	286	2014
		11	A'	1131	1093	0.967	286	2015
		19	A"	1292	1250	0.967	286	2016
		22	A"	675	660	0.978	286	2017
C4H9N	Pyrrolidine	4	A'	3105	2889	0.930	287	2018
		7	A'	1532	1447	0.944	287	2019
		10	A'	1268	1228	0.969	287	2020
		13	A'	1027	920	0.896	287	2021
		16	A'	899	832	0.925	287	2022
		24	A"	1540	1459	0.948	287	2023
		27	A"	1347	1268	0.941	287	2024
		30	A"	1219	1171	0.961	287	2025
		33	A"	957	883	0.923	287	2026
		36	A"	78	65	0.830	287	2027
C4H8O2	1,4-Dioxane	3	Ag	1520	1444	0.950	288	2028
		6	Ag	1163	1128	0.970	288	2029
		9	Ag	440	435	0.988	288	2030
		12	Au	3009	2863	0.951	288	2031
		20	Bg	3135	2968	0.947	288	2032
		23	Bg	1374	1335	0.971	288	2033
		26	Bg	879	853	0.971	288	2034
		29	Bu	3025	2863	0.946	288	2035
		32	Bu	1338	1291	0.965	288	2036
C5H8	Cyclopentene	7	A'	1534	1467	0.956	289	2037
		10	A'	1246	1284	1.030	289	2038
		13	A'	999	964	0.965	289	2039
		16	A'	721	692	0.960	289	2040
		19	A"	3216	3039	0.945	289	2041
		27	A"	1165	1207	1.036	289	2042
		30	A"	940	937	0.997	289	2043
		33	A"	394	387	0.983	289	2044
C2H5N	Aziridine	1	A'	3535	3338	0.944	290	2045
		4	A'	1560	1482	0.950	290	2046
		7	A'	1136	1090	0.960	290	2047
		10	A'	782	773	0.988	290	2048
		13	A"	1522	1463	0.962	290	2049
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	3	A1	1238	1179	0.952	291	2050
		6	A2	911	876	0.961	291	2051
		9	B2	3254	3072	0.944	291	2052
		12	B2	588	571	0.971	291	2053
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3274	3073	0.939	292	2054
		4	Ag	880	846	0.961	292	2055
		7	Au	219	227	1.036	292	2056
C4H6	Bicyclo[1.1.0]butane	7	A1	910	839	0.922	293	2057
		10	A2	1199	1172	0.978	293	2058
		13	A2	879	838	0.953	293	2059
		16	B1	1151	1092	0.949	293	2060
		19	B2	3207	3044	0.949	293	2061
C5H8	Spiropentane	2	A1	1521	1423	0.936	294	2062
		5	A1	628	588	0.936	294	2063
		8	A2	843	919	1.091	294	2064
		16	B2	1028	990	0.963	294	2065
		20	E	1486	1431	0.963	294	2066
		23	E	915	870	0.950	294	2067
C8H8	cubane	8	Eu	628	617	0.982	295	2068
		14	T2g	1259	1182	0.939	295	2069
		15	T2g	866	821	0.948	295	2070
		16	T2g	684	665	0.972	295	2071
		17	T2u	1107	1036	0.936	295	2072
		18	T2u	867	829	0.956	295	2073
C3H6S	Thietane	3	A'	3110	2946	0.947	296	2074
		11	A'	869	845	0.972	296	2075
		14	A'	149			296	2076
		17	A"	1511	1454	0.962	296	2077
		20	A"	1220	1165	0.955	296	2078
		23	A"	841	823	0.978	296	2079
C3H3NO	Isoxazole	2	A'	3310	3128	0.945	297	2080
		5	A'	1506	1560	1.036	297	2081
		13	A'	929			297	2082
		16	A"	790	764	0.967	297	2083
C3H3NO	Oxazole	2	A'	3324	3144	0.946	298	2084
		5	A'	1570	1504	0.958	298	2085
C2H3N3	1H-1,2,4-Triazole	10	A'	1176	1155	0.982	299	2086
		13	A'	966	930	0.962	299	2087
		16	A"	711	693	0.975	299	2088
C4H4N2	Pyridazine	2	A1	3224	3043	0.944	300	2089
		5	A1	1240	1283	1.035	300	2090
		8	A1	1043	964	0.924	300	2091
		11	A2	951	863	0.908	300	2092
		19	B2	1647	1565	0.950	300	2093
		22	B2	1101	1052	0.955	300	2094
C4H4N2	1,3-Diazine	3	A1	3200	3049	0.953	301	2095
		11	A2	408	398	0.975	301	2096
		14	B1	830	804	0.968	301	2097
		17	B2	3203	3047	0.951	301	2098
		20	B2	1408	1356	0.963	301	2099
		23	B2	1110	1071	0.964	301	2100
C4H4N2	Pyrazine	2	Ag	1661	1580	0.951	302	2101
		5	Ag	607	602	0.992	302	2102
		8	B1g	953	927	0.973	302	2103
		16	B2u	1465	1411	0.963	302	2104
		19	B3g	3201	3040	0.950	302	2105
		22	B3g	725	704	0.971	302	2106
C3H3N3	1,3,5-Triazine	3	A1'	1029	992	0.964	303	2107
		11	E'	1224	1176	0.961	303	2108
		14	E"	349	340	0.973	303	2109
N2H4	Hydrazine	3	A	1740	1642	0.944	304	2110
		6	A	856	780	0.912	304	2111
		9	B	3464	3314	0.957	304	2112
		12	B	1035	966	0.934	304	2113
C2H5SC2H5	Diethyl sulfide	6	A1	1439	1380	0.959	305	2114
		9	A1	1021	974	0.954	305	2115
		12	A1	138			305	2116
		15	A2	1521			305	2117
		18	A2	794			305	2118
		21	B1	3163	2967	0.938	305	2119
		29	B2	3156	2967	0.940	305	2120
		32	B2	1532	1450	0.947	305	2121
		35	B2	1301	1259	0.967	305	2122
		38	B2	718	693	0.965	305	2123
CF2O	Carbonic difluoride	1	A1	2032	1928	0.949	306	2124
		4	B1	779	774	0.994	306	2125
CF3CN	Acetonitrile, trifluoro-	4	A1	524	522	0.996	307	2126
		6	E	633	618	0.976	307	2127
C2H4S	Thiirane	1	A1	3170	3014	0.951	308	2128
CH3CF3	Ethane, 1,1,1-trifluoro-	2	A1	1463	1412	0.965	309	2129
		5	A1	602	606	1.006	309	2130
		9	E	1295	1230	0.950	309	2131
C4H2	Diacetylene	1	Σg	3513	3293	0.937	310	2132
		9	Πu	267	231	0.865	310	2133
C2N2	Cyanogen	2	Σg	901	846	0.939	311	2134
CH2CCH2	allene	2	A1	1507	1443	0.958	312	2135
		5	B2	3174	3007	0.947	312	2136
		8	E	3252	3086	0.949	312	2137
CH2CO	Ketene	3	A1	1434	1388	0.968	313	2138
OCS	Carbonyl sulfide	2	Σ	893	859	0.962	314	2139
C5H12	Propane, 2,2-dimethyl-	2	A1	1462	1381	0.945	315	2140
		5	E	3135	2955	0.943	315	2141
		10	T1	1512	1461	0.967	315	2142
		11	T1	974	932	0.957	315	2143
		12	T1	320	203	0.635	315	2144
		13	T2	3138	2959	0.943	315	2145
		14	T2	3055	2876	0.941	315	2146
C6H6	Fulvene	6	A1	1478	1449	0.980	316	2147
		9	A1	1027	986	0.960	316	2148
		12	A2	946			316	2149
		15	A2	493	494	1.003	316	2150
		18	B1	801	769	0.960	316	2151
		21	B2	3276			316	2152
		29	B2	807	795	0.985	316	2153
CH3CCCH3	2-Butyne	3	A1'	1442	1380	0.957	317	2154
		6	A2"	3061	2938	0.960	317	2155
		9	E'	3132	2973	0.949	317	2156
		12	E'	209	213	1.020	317	2157
C3H6O	Oxetane	2	A1	3060	2930	0.957	318	2158
		10	A2	1251	1283	1.026	318	2159
		13	B1	3178	3007	0.946	318	2160
		16	B1	1164	1142	0.981	318	2161
		19	B2	3049	2966	0.973	318	2162
		22	B2	1279	1363	1.065	318	2163
C3O2	Carbon suboxide	3	Σu	2452	2258	0.921	319	2164
		7	Πu	119	61	0.511	319	2165
C5H10	2-Butene, 2-methyl-	4	A'	3152	2972	0.943	320	2166
		7	A'	3045	2908	0.955	320	2167
		10	A'	1525	1453	0.953	320	2168
		27	A"	3100	2972	0.959	320	2169
		30	A"	1497	1453	0.971	320	2170
C5H6	1,3-Cyclopentadiene	2	A1	3246	3075	0.947	321	2171
		5	A1	1441	1378	0.956	321	2172
		13	A2	715	700	0.979	321	2173
		16	B1	955	925	0.969	321	2174
		19	B1	344	350	1.018	321	2175
		22	B2	1680	1580	0.941	321	2176
		25	B2	1125	1090	0.969	321	2177
CH3COF	Acetyl fluoride	3	A'	1967	1870	0.951	322	2178
		6	A'	1256	1188	0.946	322	2179
		9	A'	606	598	0.987	322	2180
		12	A"	1499	1437	0.958	322	2181
CH2CHCHClCH3	1-Butene, 3-chloro-	2	A	3196	3017	0.944	323	2182
		10	A	1513	1447	0.956	323	2183
		13	A	1351	1297	0.960	323	2184
		16	A	1215	1174	0.967	323	2185
		19	A	1034	988	0.955	323	2186
		22	A	889	864	0.972	323	2187
		25	A	463	456	0.986	323	2188
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3189	3033	0.951	324	2189
		4	A1	1778	1669	0.939	324	2190
		7	A1	1306	1261	0.966	324	2191
		10	A1	291	290	0.996	324	2192
		18	B1	1512	1448	0.958	324	2193
		24	B2	3056	2900	0.949	324	2194
		27	B2	1406	1397	0.993	324	2195
		30	B2	570	583	1.023	324	2196
CH2CCHCH3	1,2-Butadiene	2	A'	3167	3010	0.950	325	2197
		5	A'	2103	1970	0.937	325	2198
		8	A'	1430	1389	0.971	325	2199
		11	A'	1107	1074	0.970	325	2200
		14	A'	582	555	0.954	325	2201
		22	A"	543	523	0.963	325	2202
CH3F	Methyl fluoride	3	A1	1124	1049	0.933	326	2203
		5	E	1526	1467	0.961	326	2204
CH3PH2	Methyl phosphine	1	A'	3185	3000	0.942	327	2205
		4	A'	1505	1450	0.964	327	2206
		12	A"	1506	1450	0.963	327	2207
		15	A"	238	207	0.869	327	2208
C5H8	1,2-Butadiene, 3-methyl-	2	A1	3158	2941	0.931	328	2209
		5	A1	1543	1470	0.952	328	2210
		13	A2	1500	1470	0.980	328	2211
		19	B1	1517	1470	0.969	328	2212
		22	B1	468	443	0.947	328	2213
		25	B2	3173	2941	0.927	328	2214
		28	B2	1422	1369	0.963	328	2215
CH3NO3	Methyl nitrate	3	A'	1825	1678	0.919	329	2216
		6	A'	1393	1287	0.924	329	2217
		9	A'	913	854	0.935	329	2218
		12	A'	353	340	0.963	329	2219
C5H6S	Thiophene, 3-methyl-	1	A'	3297	3111	0.944	330	2220
		4	A'	3160	2971	0.940	330	2221
		12	A'	1202	1154	0.960	330	2222
		15	A'	959	931	0.970	330	2223
		18	A'	673	659	0.979	330	2224
		21	A"	3129	2945	0.941	330	2225
		24	A"	896	874	0.976	330	2226
		27	A"	610	594	0.974	330	2227
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3161	3011	0.952	331	2228
		4	Ag	1786	1680	0.940	331	2229
		7	Ag	1344	1309	0.974	331	2230
		15	Au	246	224	0.910	331	2231
		18	Bg	1506	1457	0.967	331	2232
		24	Bu	3052	2899	0.950	331	2233
		27	Bu	1340	1311	0.978	331	2234
CH3ONO	Methyl nitrite	2	A'	3091	2950	0.955	332	2235
		5	A'	1463	1408	0.963	332	2236
		13	A"	1172	1143	0.975	332	2237
CH3SSCH3	Disulfide, dimethyl	8	A	993	949	0.955	333	2238
		11	A	233	240	1.028	333	2239
		14	B	3193	2990	0.936	333	2240
		17	B	1506	1430	0.949	333	2241
		20	B	999	955	0.956	333	2242
C6H10	2-Hexyne	8	A'	1534	1462	0.953	334	2243
		11	A'	1501	1450	0.966	334	2244
		14	A'	1407	1348	0.958	334	2245
		17	A'	1130	1097	0.971	334	2246
		20	A'	914	893	0.977	334	2247
		28	A"	3116	2942	0.944	334	2248
		31	A"	1506	1450	0.963	334	2249
		34	A"	1135	1091	0.961	334	2250
		37	A"	751	740	0.986	334	2251
		40	A"	224	220	0.983	334	2252
C3H7N	Cyclopropylamine	1	A'	3510	3348	0.954	335	2253
		4	A'	3096	2975	0.961	335	2254
		7	A'	1440	1374	0.954	335	2255
		10	A'	1078	1150	1.067	335	2256
		18	A"	3176	3023	0.952	335	2257
		21	A"	1212	1045	0.862	335	2258
		24	A"	932	884	0.949	335	2259
		27	A"	287	254	0.884	335	2260
C6H8	1,3,5-Hexatriene, (E)-	3	Ag	3179	3054	0.961	336	2261
		6	Ag	1672	1579	0.944	336	2262
		9	Ag	1329	1220	0.918	336	2263
		12	Ag	448	444	0.991	336	2264
		15	Au	975	941	0.965	336	2265
		18	Au	259			336	2266
		26	Bu	3189	3045	0.955	336	2267
		29	Bu	1727	1629	0.943	336	2268
		32	Bu	1291	1255	0.972	336	2269
		35	Bu	541	590	1.091	336	2270
C4H6	Cyclobutene	2	A1	3080	2935	0.953	337	2271
		5	A1	1242	1276	1.027	337	2272
		8	A1	928	886	0.955	337	2273
		16	B1	884	846	0.957	337	2274
		19	B2	3074	2916	0.949	337	2275
		22	B2	1249	1214	0.972	337	2276
CH3SiH3	methyl silane	1	A1	3080	2898	0.941	338	2277
		4	A1	939	940	1.001	338	2278
		7	E	3169	2982	0.941	338	2279
		10	E	954	980	1.027	338	2280
C4N2	2-Butynedinitrile	8	Πu	527	472	0.895	339	2281
Si2H6	disilane	1	A1g	2245	2152	0.959	340	2282
		4	A1u	139	131	0.942	340	2283
		7	Eg	2249	2155	0.958	340	2284
CCl2	dichloromethylene	2	A1	338	335	0.993	341	2285
C5H10S	2H-Thiopyran, tetrahydro-	3	A'	3104	2929	0.944	342	2286
		6	A'	3044	2849	0.936	342	2287
		9	A'	1493	1426	0.955	342	2288
		12	A'	1288	1237	0.961	342	2289
		20	A'	501	504	1.005	342	2290
		23	A'	178	194	1.092	342	2291
		26	A"	3069	2892	0.942	342	2292
		29	A"	1487	1405	0.945	342	2293
		32	A"	1321	1269	0.961	342	2294
		40	A"	709	688	0.971	342	2295
C3H5	Allyl radical	2	A1	3195	3048	0.954	343	2296
		5	A1	1289	1245	0.966	343	2297
		11	B1	800	802	1.002	343	2298
		14	B2	3189	3016	0.946	343	2299
		17	B2	1227	1182	0.964	343	2300
C5H8	1,3-Pentadiene, (E)-	3	A'	3177	3015	0.949	344	2301
		6	A'	3149	2940	0.934	344	2302
		9	A'	1708	1610	0.943	344	2303
		12	A'	1437	1385	0.964	344	2304
		20	A'	486	483	0.993	344	2305
		23	A"	3109	2971	0.956	344	2306
		26	A"	1056	1002	0.949	344	2307
		29	A"	849	820	0.965	344	2308
		32	A"	214	129	0.604	344	2309
CH2NH	Methanimine	1	A'	3460	3263	0.943	345	2310
		9	A"	1100	1061	0.965	345	2311
CF2	Difluoromethylene	1	A1	1278	1225	0.959	346	2312
CF3	Trifluoromethyl radical	2	A1	701	701	1.000	347	2313
		4	E	504	509	1.009	347	2314
C4H9N	Cyclobutylamine	3	A'	3142	2950	0.939	348	2315
		6	A'	2994	2887	0.964	348	2316
		9	A'	1500	1443	0.962	348	2317
		12	A'	1261	1237	0.981	348	2318
		15	A'	992	1050	1.058	348	2319
		23	A"	3147	2970	0.944	348	2320
		26	A"	1372	1213	0.884	348	2321
		29	A"	1244	1036	0.833	348	2322
		32	A"	972	912	0.938	348	2323
		35	A"	395	354	0.896	348	2324
SF6	Sulfur Hexafluoride	3	T1u	998	948	0.949	349	2325
		4	T1u	572	616	1.076	349	2326
		5	T2g	485	525	1.082	349	2327
		6	T2u	325	347	1.069	349	2328
HCO	Formyl radical	1	A'	2709	2434	0.899	350	2329
C3H4	cyclopropene	1	A1	3347	3158	0.944	351	2330
		4	A1	1554	1483	0.954	351	2331
		7	A2	1032	996	0.965	351	2332
		10	B1	1132	1088	0.961	351	2333
C4H8O	Cyclobutanol	1	A'	3791	3656	0.964	352	2334
		4	A'	3110	2968	0.954	352	2335
		12	A'	1232	1120	0.909	352	2336
		15	A'	1008	963	0.956	352	2337
		18	A'	613	602	0.983	352	2338
		21	A"	3147	2979	0.947	352	2339
		24	A"	1315	1211	0.921	352	2340
		32	A"	408	380	0.932	352	2341
C3H3	Propargyl radical	6	B1	675	687	1.017	353	2342
CS	carbon monosulfide	1	Σ	1318	1285	0.975	354	2343
NF2	Difluoroamino radical	1	A1	1159	1075	0.927	355	2344
SiH2Cl2	dichlorosilane	1	A1	2303	2224	0.966	356	2345
		4	A1	186	188	1.009	356	2346
		7	B1	594	602	1.014	356	2347
CHOCHCHCH3	2-Butenal	1	A'	3211	3058	0.952	357	2348
		4	A'	3061	2938	0.960	357	2349
		7	A'	1745	1649	0.945	357	2350
		10	A'	1433	1375	0.959	357	2351
		13	A'	1185	1147	0.968	357	2352
		16	A'	546	539	0.986	357	2353
		24	A"	797	780	0.979	357	2354
		27	A"	130	122	0.936	357	2355
C4H5N	Cyclopropanecarbonitrile	5	A'	1534	1468	0.957	358	2356
		8	A'	1154	1125	0.975	358	2357
		11	A'	827	808	0.977	358	2358
		14	A'	215	222	1.032	358	2359
		17	A"	1490	1442	0.967	358	2360
C4H6	Methylenecyclopropane	1	A1	3175	3010	0.948	359	2361
		4	A1	1511	1437	0.951	359	2362
		7	A1	1054	1002	0.950	359	2363
		10	A2	1185	1144	0.966	359	2364
		18	B2	3258	3086	0.947	359	2365
		21	B2	1163	1174	1.010	359	2366
		24	B2	354	290	0.819	359	2367
C5H12S	Propane, 2-methyl-2-(methylthio)-	3	A'	3145	2967	0.943	360	2368
SO2	Sulfur dioxide	1	A1	1178	1151	0.978	361	2369
SO3	Sulfur trioxide	3	E'	1400	1391	0.994	362	2370
C2Cl2	dichloroacetylene	1	Σg	2374	2234	0.941	363	2371
		4	Πg	303	333	1.098	363	2372
ClFO3	Perchloryl fluoride	4	E	1289	1315	1.020	364	2373
BF3	Borane, trifluoro-	3	E'	1503	1449	0.964	365	2374
PF5	Phosphorus pentafluoride	2	A1'	681	648	0.952	366	2375
		5	E'	1039	1024	0.986	366	2376
		8	E"	483	520	1.076	366	2377
H2SO4	Sulfuric acid	1	A	3752	3563	0.950	367	2378
		4	A	817	831	1.018	367	2379
		7	A	353	379	1.073	367	2380
		10	B	1478	1452	0.983	367	2381
HNO3	Nitric acid	2	A'	1865	1708	0.916	368	2382
		5	A'	963	879	0.913	368	2383
		8	A"	799	762	0.954	368	2384
PCl3	Phosphorus trichloride	1	?a	513	504	0.982	369	2385
H2O2	Hydrogen peroxide	1	A	3768	3599	0.955	370	2386
		4	A	377	371	0.985	370	2387
F2	Fluorine diatomic	1	Σg	1095	917	0.837	371	2388
HNO2	Nitrous acid	3	A'	1353	1263	0.933	372	2389
		6	A"	618	543	0.878	372	2390
H2S	Hydrogen sulfide	3	B2	2771	2626	0.948	373	2391
F2O	Difluorine monoxide	1	A1	1061	928	0.875	374	2392
NF3	Nitrogen trifluoride	1	A1	1100	1032	0.939	375	2393
PF3	Phosphorus trifluoride	1	A1	903	892	0.988	376	2394
SiF4	Silicon tetrafluoride	1	A1	797	800	1.004	377	2395
		3	T2	1058	1032	0.976	377	2396
		4	T2	379	389	1.027	377	2397
AlF3	Aluminum trifluoride	3	E'	995	935	0.940	378	2398
BeH2	beryllium dihydride	3	Πu	728	698	0.959	379	2399
HSO3F	Fluorosulfonic acid	2	A	1490	1486	0.997	380	2400
		5	A	894	896	1.002	380	2401
		8	A	512	551	1.076	380	2402
H2CO	Formaldehyde	1	A1	2943	2782	0.945	381	2403
		4	B1	1205	1167	0.969	381	2404
C3H4O2	β–Propiolactone	2	A'	3122	2935	0.940	382	2405
		5	A'	1480	1427	0.964	382	2406
		8	A'	1150	1093	0.951	382	2407
		11	A'	919	891	0.969	382	2408
		19	A"	810	790	0.975	382	2409
CH3CH2OH	Ethanol	4	A'	3004	2900	0.965	383	2410
		7	A'	1489	1412	0.948	383	2411
		10	A'	1150	1091	0.948	383	2412
		13	A'	420	417	0.991	383	2413
		16	A"	1511	1446	0.957	383	2414
HCOOH	Formic acid	8	A"	1065	1033	0.970	384	2415
CH3COOH	Acetic acid	2	A'	3221	3051	0.947	385	2416
		5	A'	1497	1430	0.955	385	2417
		8	A'	1243	1182	0.951	385	2418
		11	A'	589	657	1.116	385	2419
		14	A"	1501	1430	0.953	385	2420
CH3OH	Methyl alcohol	3	A'	3017	2844	0.943	386	2421
		6	A'	1406	1345	0.956	386	2422
		9	A"	3068	2960	0.965	386	2423
		12	A"	348	200	0.576	386	2424
CH3COCH3	Acetone	1	A1	3199	3019	0.944	387	2425
		4	A1	1495	1435	0.960	387	2426
		7	A1	807	777	0.963	387	2427
		18	B2	3198	3019	0.944	387	2428
		21	B2	1415	1364	0.964	387	2429
		24	B2	534	530	0.993	387	2430
		1	A'	3170	3019	0.952	387	2431
		4	A'	1528	1435	0.939	387	2432
		7	A'	1318	777	0.589	387	2433
		18	A"	1485	3019	2.033	387	2434
		21	A"	973	1364	1.401	387	2435
		24	A"	186	530	2.847	387	2436
CHCl3	Chloroform	1	A1	3216	3034	0.943	388	2437
		4	E	1277	1220	0.955	388	2438
C2H6O2S	Dimethyl sulfone	2	A1	3102	2936	0.946	389	2439
		5	A1	1166	1121	0.962	389	2440
		8	A1	484	496	1.025	389	2441
		11	A2	1472	1405	0.954	389	2442
		19	B1	357	396	1.109	389	2443
		22	B2	3100	2936	0.947	389	2444
		25	B2	966	958	0.991	389	2445
C6H6	Benzene	2	A1g	1035	992	0.959	390	2446
		10	B2u	1186	1150	0.970	390	2447
		12	E1u	3229	3063	0.949	390	2448
		15	E2g	3213	3047	0.948	390	2449
		18	E2g	620	606	0.977	390	2450
CH3CCl3	Ethane, 1,1,1-trichloro-	3	A1	1109	1075	0.969	391	2451
		6	A2	322	214	0.665	391	2452
		12	E	246	239	0.972	391	2453
C2H6	Ethane	3	A1g	1036	995	0.961	392	2454
		6	A2u	1426	1370	0.961	392	2455
		12	Eu	831	822	0.989	392	2456
CH3Cl	Methyl chloride	3	A1	758	732	0.966	393	2457
		5	E	1510	1455	0.964	393	2458
CH3NH2	methyl amine	2	A'	3105	2961	0.954	394	2459
		5	A'	1529	1473	0.963	394	2460
		8	A'	1102	1044	0.947	394	2461
		11	A"	3149	2985	0.948	394	2462
		14	A"	992	1195	1.205	394	2463
CH3SH	Methanethiol	1	A'	3194	3000	0.939	395	2464
		4	A'	1515	1475	0.974	395	2465
		7	A'	814	803	0.987	395	2466
		10	A"	1505	1430	0.950	395	2467
C3H8	Propane	2	A1	3064	2962	0.967	396	2468
		13	A2	920	940	1.022	396	2469
		16	B1	3094	2968	0.959	396	2470
		19	B1	757	748	0.988	396	2471
		22	B2	3061	2887	0.943	396	2472
		25	B2	1384	1338	0.967	396	2473
CH3CCH	propyne	3	A1	2267	2124	0.937	397	2474
		6	E	3143	3008	0.957	397	2475
CH3CH2Cl	Ethyl chloride	1	A'	3160	2967	0.939	398	2476
		4	A'	1528	1463	0.957	398	2477
		7	A'	1346	1289	0.958	398	2478
		15	A"	1295	1251	0.966	398	2479
		18	A"	269	251	0.932	398	2480
CH2CHCl	Ethene, chloro-	4	A'	1711	1608	0.940	399	2481
		7	A'	1054	1030	0.977	399	2482
		10	A"	988	941	0.953	399	2483
CH2CHF	Ethene, fluoro-	2	A'	3242	3080	0.950	400	2484
		5	A'	1440	1380	0.959	400	2485
CH3CH2NH2	Ethylamine	2	A'	3137	2985	0.952	401	2486
		5	A'	1709	1622	0.949	401	2487
		8	A'	1435	1378	0.960	401	2488
		16	A"	3138	2924	0.932	401	2489
		19	A"	1414	1238	0.876	401	2490
		22	A"	784	816	1.041	401	2491
CH3CN	Acetonitrile	5	E	3175	3009	0.948	402	2492
		8	E	392	362	0.923	402	2493
CH3CHO	Acetaldehyde	2	A'	3068	2923	0.953	403	2494
		10	A'	509	509	1.001	403	2495
		13	A"	1147	1102	0.961	403	2496
CH3CH2SH	ethanethiol	3	A'	3078	2872	0.933	404	2497
		6	A'	1517	1453	0.958	404	2498
		9	A'	1135	1097	0.967	404	2499
		12	A'	695	660	0.949	404	2500
CH2Cl2	Methylene chloride	4	A1	292	282	0.966	405	2501
		7	B1	923	898	0.973	405	2502
CH2F2	Methane, difluoro-	3	A1	1157	1111	0.960	406	2503
CHONH2	formamide	3	A'	2988	2854	0.955	407	2504
		11	A"	659	603	0.915	407	2505
HNCO	Isocyanic acid	3	A'	1361	1327	0.975	408	2506
		6	A"	624	656	1.052	408	2507
CH3SCH3	Dimethyl sulfide	3	A1	1516	1444	0.953	409	2508
		6	A1	719	695	0.967	409	2509
		9	A2	1491	1420	0.952	409	2510
		12	B1	3153	2970	0.942	409	2511
		20	B2	932	903	0.969	409	2512
C3H6	Cyclopropane	1	A1'	3181	3038	0.955	410	2513
		10	E'	1074	1029	0.958	410	2514
		13	E"	1228	1188	0.968	410	2515
C2H4O	Ethylene oxide	1	A1	3135	3006	0.959	411	2516
		4	A1	1175	1120	0.953	411	2517
		7	A2	1190	1300	1.092	411	2518
		10	B1	1185	1142	0.963	411	2519
		13	B2	1530	1472	0.962	411	2520
CH3CH(CH3)CH3	Isobutane	3	A1	3042	2880	0.947	412	2521
		6	A1	1226	1177	0.960	412	2522
		9	A2	3138	2962	0.944	412	2523
		15	E	3055	2894	0.947	412	2524
		18	E	1426	1371	0.962	412	2525
		21	E	994	966	0.971	412	2526
CH3CHClCH3	Propane, 2-chloro-	6	A'	1519	1454	0.957	413	2527
		9	A'	1203	1163	0.967	413	2528
		12	A'	642	633	0.986	413	2529
		15	A'	278	253	0.910	413	2530
		18	A"	3072	2947	0.959	413	2531
		26	A"	326	317	0.973	413	2532
CH2CCl2	Ethene, 1,1-dichloro-	3	A1	1421	1400	0.985	414	2533
		6	A2	702	686	0.977	414	2534
		9	B2	3320	3130	0.943	414	2535
CH3COCl	Acetyl Chloride	1	A'	3208	3027	0.944	415	2536
		4	A'	1487	1415	0.952	415	2537
		7	A'	984	956	0.972	415	2538
		15	A"	140	166	1.186	415	2539
CH3CHF2	Ethane, 1,1-difluoro-	4	A'	1513	1457	0.963	416	2540
		7	A'	1188	1171	0.986	416	2541
		10	A'	571	569	0.997	416	2542
		13	A"	1516			416	2543
		16	A"	984	942	0.957	416	2544
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3250	3070	0.945	417	2545
		9	B2	3350	3154	0.941	417	2546
		12	B2	438	438	1.001	417	2547
CCl2O	Phosgene	2	A1	588	567	0.964	418	2548
CHF3	Methane, trifluoro-	1	A1	3169	3036	0.958	419	2549
		4	E	1441	1372	0.952	419	2550
N(CH3)3	Trimethylamine	1	A1	3101	2953	0.952	420	2551
		9	A2	1515	1453	0.959	420	2552
		12	E	3150	2981	0.946	420	2553
		15	E	1540	1471	0.955	420	2554
		22	E	280	281	1.002	420	2555
CFCl3	Trichloromonofluoromethane	4	E	847	847	1.000	421	2556
CF2Cl2	difluorodichloromethane	1	A1	1161	1101	0.948	422	2557
		4	A1	265	262	0.988	422	2558
		7	B1	438	437	0.998	422	2559
CF3Cl	Methane, chlorotrifluoro-	4	E	1297	1212	0.935	423	2560
CF4	Carbon tetrafluoride	2	E	430	435	1.013	424	2561
C2F6	hexafluoroethane	9	Eg	375	380	1.012	425	2562
		12	Eu	207	216	1.046	425	2563
C5H8	1,3-Butadiene, 2-methyl-	2	A'	3270	3095	0.947	426	2564
		10	A'	1527	1464	0.959	426	2565
		13	A'	1434	1363	0.951	426	2566
		16	A'	1099	1072	0.975	426	2567
		19	A'	812	770	0.948	426	2568
		22	A'	277	196	0.708	426	2569
		30	A"	647	615	0.950	426	2570
CHOCH(CH3)CH3	Propanal, 2-methyl-	2	A'	3147	2953	0.938	427	2571
		5	A'	2887	2757	0.955	427	2572
		8	A'	1531	1449	0.947	427	2573
		19	A'	236	212	0.898	427	2574
		22	A"	3065	2885	0.941	427	2575
		25	A"	1423	1437	1.010	427	2576
		28	A"	1006	965	0.960	427	2577
		31	A"	327	351	1.074	427	2578
CH2ClCHClCH3	Propane, 1,2-dichloro-	8	A	1517	1459	0.962	428	2579
		11	A	1396	1347	0.965	428	2580
		14	A	1238	1181	0.954	428	2581
		17	A	1048	1023	0.976	428	2582
		20	A	769	750	0.975	428	2583
CH3COCH2CH3	2-Butanone	3	A'	3088	2910	0.942	429	2584
		6	A'	1852	1716	0.927	429	2585
		9	A'	1478	1413	0.956	429	2586
		12	A'	1391	1263	0.908	429	2587
		15	A'	1022	997	0.976	429	2588
		18	A'	595	590	0.991	429	2589
		26	A"	1295	1263	0.975	429	2590
		29	A"	760	768	1.011	429	2591
		32	A"	107	106	0.991	429	2592
CHClCCl2	Trichloroethylene	1	A'	3278	3082	0.940	430	2593
		9	A'	174	178	1.022	430	2594
		12	A"	209	215	1.027	430	2595
CH3COOCH3	methyl acetate	3	A'	3095	2966	0.958	431	2596
		6	A'	1525	1460	0.957	431	2597
		14	A'	886	844	0.953	431	2598
		17	A'	287	303	1.055	431	2599
		20	A"	1512	1460	0.965	431	2600
		23	A"	1076	1036	0.963	431	2601
		26	A"	129	136	1.052	431	2602
C6H5CHO	benzaldehyde	7	A'	1835	1728	0.942	432	2603
		10	A'	1548	1492	0.964	432	2604
		13	A'	1399	1314	0.940	432	2605
		16	A'	1201	1168	0.972	432	2606
		19	A'	1061	1026	0.967	432	2607
		30	A"	873	852	0.976	432	2608
		33	A"	465	450	0.968	432	2609
		36	A"	125	111	0.886	432	2610
CH2CHCHCH2	1,3-Butadiene	1	Ag	3277	3087	0.942	433	2611
		4	Ag	1751	1630	0.931	433	2612
		7	Ag	1247	1196	0.959	433	2613
		10	Au	1069	1013	0.948	433	2614
		13	Au	178	162	0.910	433	2615
		21	Bu	1434	1381	0.963	433	2616
		24	Bu	292	301	1.029	433	2617
CHCCH2CH3	1-Butyne	8	A'	1436	1385	0.965	434	2618
		11	A'	1052	1008	0.958	434	2619
		14	A'	526	509	0.968	434	2620
		17	A"	3098	2939	0.949	434	2621
		20	A"	1121	1090	0.973	434	2622
CH2ClCH2Cl	Ethane, 1,2-dichloro-	3	Ag	1372	1304	0.951	435	2623
		6	Ag	306	300	0.980	435	2624
		14	Bu	3143	2983	0.949	435	2625
		17	Bu	751	728	0.969	435	2626
C3H3N	acrylonitrile	3	A'	3208	3042	0.948	436	2627
		6	A'	1462	1416	0.969	436	2628
		9	A'	900	869	0.965	436	2629
C3H6O	2-Propen-1-ol	5	A	3034	2934	0.967	437	2630
		8	A	1538	1453	0.945	437	2631
		11	A	1324	1320	0.997	437	2632
		14	A	1174	1132	0.964	437	2633
		17	A	981	995	1.015	437	2634
		20	A	656	606	0.923	437	2635
C2H2O2	Ethanedial	9	Bu	2997	2835	0.946	438	2636
		12	Bu	330	339	1.029	438	2637
CH3OCHO	methyl formate	1	A'	3215	3045	0.947	439	2638
		4	A'	1866	1754	0.940	439	2639
		12	A'	307	318	1.037	439	2640
		15	A"	1191	1168	0.981	439	2641
		18	A"	130	130	0.998	439	2642
C6H5Cl	chlorobenzene	6	A1	1211	1174	0.970	440	2643
		9	A1	1018	1003	0.986	440	2644
		12	A2	974	961	0.987	440	2645
		15	B1	1002	981	0.979	440	2646
		18	B1	703	685	0.974	440	2647
		21	B2	3248	3098	0.954	440	2648
		29	B2	626	615	0.982	440	2649
C5H12	Pentane	2	A1	3063	2892	0.944	441	2650
		5	A1	1540	1480	0.961	441	2651
		8	A1	1441	1379	0.957	441	2652
		11	A1	1079	1036	0.960	441	2653
		14	A1	177	179	1.012	441	2654
		22	A2	253	210	0.830	441	2655
		25	B1	3101	2930	0.945	441	2656
		28	B1	1344	1303	0.970	441	2657
		31	B1	740	727	0.983	441	2658
		34	B2	3144	2965	0.943	441	2659
		42	B2	1104	1073	0.972	441	2660
		45	B2	396	406	1.025	441	2661
CH3CH2CH2CN	Butanenitrile	3	A'	3072	2888	0.940	442	2662
		6	A'	1534	1472	0.959	442	2663
		9	A'	1444	1393	0.965	442	2664
		17	A'	352	358	1.018	442	2665
		20	A"	3130	2964	0.947	442	2666
		23	A"	1343	1267	0.944	442	2667
		26	A"	884	871	0.986	442	2668
		29	A"	253			442	2669
C3H2N2	Malononitrile	3	A1	1466	1395	0.952	443	2670
		6	A1	147	167	1.139	443	2671
		9	B1	3129	2968	0.949	443	2672
		12	B2	2416	2275	0.942	443	2673
		15	B2	379	366	0.965	443	2674
C4H5N	Pyrrole	3	A1	3288	3128	0.951	444	2675
		6	A1	1200	1148	0.957	444	2676
		9	A1	902	882	0.977	444	2677
		12	A2	634	614	0.968	444	2678
		15	B1	649	621	0.957	444	2679
C4H8O	Furan, tetrahydro-	5	A	1567	1488	0.950	445	2680
		8	A	1366	1308	0.958	445	2681
		11	A	1188	1142	0.962	445	2682
		14	A	951	895	0.941	445	2683
		17	A	260	286	1.100	445	2684
		25	B	1331	1292	0.971	445	2685
		28	B	1152	1070	0.929	445	2686
		31	B	900	865	0.961	445	2687
C4H4O	Furan	3	A1	1551	1491	0.961	446	2688
		6	A1	1122	1066	0.950	446	2689
		9	A2	882	838	0.950	446	2690
		12	B1	842	863	1.025	446	2691
		20	B2	1084	1040	0.960	446	2692
C4H4S	Thiophene	4	A1	1424	1360	0.955	447	2693
		7	A1	864	872	1.009	447	2694
		10	A2	690	688	0.997	447	2695
		13	B1	734	712	0.970	447	2696
		16	B2	3244	3086	0.951	447	2697
C6H14	Hexane	2	Ag	3064	2877	0.939	448	2698
		5	Ag	1536	1460	0.951	448	2699
		16	Ag	296	305	1.030	448	2700
		19	Au	3074	2920	0.950	448	2701
		22	Au	1268	1222	0.964	448	2702
		25	Au	738	726	0.984	448	2703
		28	Au	74	61	0.828	448	2704
		36	Bg	915	894	0.977	448	2705
		39	Bg	151	125	0.830	448	2706
		42	Bu	3054	2867	0.939	448	2707
		45	Bu	1527	1465	0.960	448	2708
		48	Bu	1409	1375	0.976	448	2709
C4H4N2	Succinonitrile	5	Ag	1054	1023	0.971	449	2710
		8	Ag	224	187	0.834	449	2711
		11	Au	779	760	0.975	449	2712
		14	Bg	3140	2982	0.950	449	2713
		17	Bg	372	387	1.039	449	2714
C6H12	Cyclohexane	2	A1g	3044	2852	0.937	450	2715
		5	A1g	828	802	0.969	450	2716
		13	A2u	3050	2860	0.938	450	2717
		16	A2u	520	523	1.005	450	2718
		18	Eg	3047	2897	0.951	450	2719
		21	Eg	1312	1266	0.965	450	2720
		25	Eu	3099	2933	0.946	450	2721
		28	Eu	1402	1355	0.966	450	2722
		31	Eu	889	863	0.971	450	2723
		2	A	3113	2852	0.916	450	2724
		5	A	3063	802	0.262	450	2725
		13	A	1314	2860	2.176	450	2726
		16	A	1080	523	0.484	450	2727
		19	A	912	2897	3.177	450	2728
		25	A	107	1266	11.876	450	2729
		33	B	1521	2933	1.928	450	2730
		39	B	1190	1355	1.139	450	2731
		45	B	887	863	0.973	450	2732
C5H5N	Pyridine	3	A1	3196	3030	0.948	451	2733
		11	A2	1003	980	0.977	451	2734
		14	B1	1017	1007	0.990	451	2735
		17	B1	721	700	0.971	451	2736
		20	B2	3193	3042	0.953	451	2737
		23	B2	1397	1362	0.975	451	2738
		26	B2	1097	1079	0.984	451	2739
C3H6O3	1,3,5-Trioxane	1	A1	3192	3020	0.946	452	2740
		4	A1	1258	1168	0.929	452	2741
		7	A1	470	476	1.012	452	2742
		10	A2	1012			452	2743
		16	E	1226	1168	0.953	452	2744
		19	E	536	524	0.978	452	2745
C5H11N	Piperidine	8	A'	1533	1476	0.963	453	2746
		11	A'	1448	1386	0.957	453	2747
		14	A'	1305	1266	0.970	453	2748
		17	A'	1071	1006	0.940	453	2749
		20	A'	847	822	0.971	453	2750
		28	A"	3068	2850	0.929	453	2751
		31	A"	1508	1460	0.968	453	2752
		34	A"	1383	1318	0.953	453	2753
		37	A"	1209	1191	0.985	453	2754
		40	A"	1086	1052	0.969	453	2755
		8	A'	1526	1476	0.967	453	2756
		11	A'	1418	1386	0.978	453	2757
		14	A'	1298	1266	0.975	453	2758
		17	A'	1031	1006	0.975	453	2759
		20	A'	838	822	0.981	453	2760
		28	A"	3046	2850	0.936	453	2761
		31	A"	1504	1460	0.971	453	2762
		34	A"	1390	1318	0.948	453	2763
		37	A"	1240	1191	0.961	453	2764
		40	A"	1084	1052	0.971	453	2765
CH2CHCH3	Propene	1	A'	3265	3090	0.946	454	2766
		4	A'	3150	2954	0.938	454	2767
		7	A'	1521	1470	0.967	454	2768
		10	A'	1339	1297	0.969	454	2769
		13	A'	948	920	0.971	454	2770
		21	A"	211	174	0.823	454	2771
CH3OCH3	Dimethyl ether	2	A1	3009	2817	0.936	455	2772
		5	A1	1284	1244	0.968	455	2773
		8	A2	3054	2952	0.967	455	2774
		11	A2	227	203	0.892	455	2775
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3179	2989	0.940	456	2776
		4	A1	1764	1661	0.942	456	2777
		12	A2	1496	1459	0.975	456	2778
		15	A2	175	193	1.102	456	2779
		18	B1	1119	1079	0.964	456	2780
		21	B1	215	196	0.913	456	2781
		24	B2	3049	2893	0.949	456	2782
CH3CH2CHO	Propanal	3	A'	3047	2895	0.950	457	2783
		6	A'	1527	1460	0.956	457	2784
		14	A'	680	668	0.982	457	2785
		17	A"	3078	2942	0.956	457	2786
		20	A"	1157	1118	0.966	457	2787
		23	A"	233	220	0.943	457	2788
C4H9N	Pyrrolidine	2	A'	3161	2975	0.941	458	2789
		5	A'	2959	2824	0.954	458	2790
		8	A'	1420	1292	0.910	458	2791
		11	A'	1246	1181	0.948	458	2792
		19	A'	304	299	0.983	458	2793
		22	A"	3098	2879	0.929	458	2794
		25	A"	1510	1412	0.935	458	2795
		28	A"	1325	1211	0.914	458	2796
		31	A"	1163	1099	0.945	458	2797
C4H8O2	1,4-Dioxane	1	Ag	3137	2968	0.946	459	2798
		4	Ag	1450	1397	0.964	459	2799
		7	Ag	1054	1015	0.963	459	2800
		15	Au	1303	1256	0.964	459	2801
		18	Au	916	881	0.962	459	2802
		21	Bg	3020	2856	0.946	459	2803
		24	Bg	1256	1217	0.969	459	2804
		27	Bg	490	490	1.000	459	2805
		35	Bu	611	610	0.998	459	2806
CO2	Carbon dioxide	1	Σg	1396	1333	0.955	460	2807
C5H8	Cyclopentene	1	A'	3241	3066	0.946	461	2808
		4	A'	3084	2902	0.941	461	2809
		12	A'	1081	1048	0.970	461	2810
		15	A'	836	904	1.082	461	2811
		18	A'	150	254	1.695	461	2812
		21	A"	3042	2927	0.962	461	2813
		24	A"	1344	1356	1.009	461	2814
		32	A"	785	702	0.894	461	2815
C2H5N	Aziridine	6	A'	1275	1211	0.950	462	2816
		9	A'	914	856	0.936	462	2817
		12	A"	3146	3015	0.958	462	2818
		15	A"	1165	1131	0.971	462	2819
		18	A"	924	817	0.884	462	2820
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3274	3077	0.940	463	2821
		4	A1	741	711	0.959	463	2822
		7	A2	427	406	0.950	463	2823
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	3	Ag	1322	1274	0.964	464	2824
		6	Au	944	900	0.954	464	2825
		9	Bu	3271	3090	0.945	464	2826
		12	Bu	241	250	1.036	464	2827
C4H6	Bicyclo[1.1.0]butane	1	A1	3291	3131	0.951	465	2828
		4	A1	1560	1501	0.962	465	2829
		12	A2	950	909	0.956	465	2830
		15	B1	1198	1110	0.927	465	2831
		18	B1	784	737	0.940	465	2832
		21	B2	1518	1485	0.978	465	2833
		24	B2	964	935	0.970	465	2834
C5H8	Spiropentane	1	A1	3160	3000	0.949	466	2835
		4	A1	1071	1037	0.968	466	2836
		7	A2	1187	1174	0.989	466	2837
		10	B1	1198	1166	0.973	466	2838
		13	B2	3159	3000	0.950	466	2839
		21	E	1204	1150	0.955	466	2840
		24	E	798	780	0.977	466	2841
C8H8	cubane	2	A1g	1046	1002	0.958	467	2842
		5	Eg	1149	1083	0.942	467	2843
		9	T1g	1170	1130	0.966	467	2844
		10	T1u	3158	2978	0.943	467	2845
		11	T1u	1299	1230	0.947	467	2846
		12	T1u	893	853	0.955	467	2847
		13	T2g	3151	2970	0.943	467	2848
C3H6S	Thietane	6	A'	1507	1452	0.963	468	2849
		9	A'	1010	975	0.965	468	2850
		12	A'	723	700	0.968	468	2851
		15	A"	3173	2994	0.943	468	2852
		18	A"	1332	1281	0.962	468	2853
		21	A"	1056	1011	0.958	468	2854
C3H3NO	Isoxazole	1	A'	3333	3140	0.942	469	2855
		4	A'	1641	1653	1.008	469	2856
		7	A'	1272	1373	1.079	469	2857
		10	A'	1063	1089	1.025	469	2858
		18	A"	616	595	0.966	469	2859
C3H3NO	Oxazole	8	A'	1206	1139	0.944	470	2860
		11	A'	1104	1046	0.947	470	2861
C2H3N3	1H-1,2,4-Triazole	1	A'	3695			471	2862
		4	A'	1594	1540	0.966	471	2863
		7	A'	1360	1390	1.022	471	2864
		15	A"	849	885	1.042	471	2865
		18	A"	570	640	1.123	471	2866
C4H4N2	Pyridazine	4	A1	1508	1414	0.937	472	2867
		7	A1	1119	1063	0.950	472	2868
		10	A2	1023	936	0.915	472	2869
		13	A2	375	421	1.124	472	2870
		16	B1	377	370	0.982	472	2871
		24	B2	632	664	1.050	472	2872
C4H4N2	1,3-Diazine	2	A1	3216	3053	0.949	473	2873
		5	A1	1463	1465	1.001	473	2874
		8	A1	1023	969	0.947	473	2875
		16	B1	352	347	0.987	473	2876
		19	B2	1520	1411	0.928	473	2877
		22	B2	1255	1158	0.923	473	2878
C4H4N2	Pyrazine	3	Ag	1272	1233	0.970	474	2879
		11	B1u	1184	1130	0.954	474	2880
		14	B2g	782	756	0.967	474	2881
		17	B2u	1282	1149	0.896	474	2882
		20	B3g	1630	1525	0.936	474	2883
		23	B3u	809	785	0.971	474	2884
C3H3N3	1,3,5-Triazine	6	A2"	952	925	0.972	475	2885
		10	E'	1466	1410	0.962	475	2886
		13	E"	1047	830	0.793	475	2887
N2H4	Hydrazine	5	A	1173	1076	0.917	476	2888
		8	B	3594	3350	0.932	476	2889
		11	B	1335	1275	0.955	476	2890
C2H5SC2H5	Diethyl sulfide	3	A1	3068	2853	0.930	477	2891
		11	A1	334	334	0.999	477	2892
		14	A2	3119	2930	0.939	477	2893
		17	A2	1052			477	2894
		20	A2	81			477	2895
		23	B1	1521	1450	0.954	477	2896
		26	B1	812	780	0.961	477	2897
		34	B2	1436	1380	0.961	477	2898
		37	B2	1016	974	0.959	477	2899
CF2O	Carbonic difluoride	3	A1	580	584	1.007	478	2900
		6	B2	621	626	1.008	478	2901
CF3CN	Acetonitrile, trifluoro-	1	A1	2429	2275	0.937	479	2902
		7	E	466	463	0.993	479	2903
C2H4S	Thiirane	12	B2	3169	3013	0.951	480	2904
CH3CF3	Ethane, 1,1,1-trifluoro-	4	A1	853	828	0.970	481	2905
		7	E	3207	3042	0.949	481	2906
		10	E	1000	964	0.964	481	2907
C4H2	Diacetylene	3	Σg	934	874	0.936	482	2908
		6	Πg	714	627	0.878	482	2909
CH2CCH2	allene	3	A1	1132	1073	0.948	483	2910
		6	B2	2098	1957	0.933	483	2911
		11	E	384	355	0.924	483	2912
CH2CO	Ketene	6	B1	554	528	0.953	484	2913
		9	B2	442	433	0.979	484	2914
C5H12	Propane, 2,2-dimethyl-	1	A1	3063	2909	0.950	485	2915
		4	A2	249	198	0.794	485	2916
		6	E	1520	1451	0.955	485	2917
		9	T1	3134	2975	0.949	485	2918
C6H6	Fulvene	3	A1	3188	3008	0.944	486	2919
		14	A2	697	666	0.955	486	2920
		17	B1	931	907	0.974	486	2921
		20	B1	206			486	2922
		23	B2	3244	3075	0.948	486	2923
		26	B2	1272	1232	0.969	486	2924
CH3CCCH3	2-Butyne	10	E'	1507	1456	0.966	487	2925
		13	E"	3133	2966	0.947	487	2926
		16	E"	376	371	0.987	487	2927
C3H6O	Oxetane	1	A1	3120	2959	0.948	488	2928
		4	A1	1517	1461	0.963	488	2929
		7	A1	968	1018	1.051	488	2930
		15	B1	1211	1225	1.012	488	2931
		18	B1	38	90	2.349	488	2932
		21	B2	1328	1458	1.098	488	2933
		24	B2	976	936	0.959	488	2934
ClCN	chlorocyanogen	3	Π	402	378	0.941	489	2935
C5H10	2-Butene, 2-methyl-	1	A'	3175	3024	0.952	490	2936
		9	A'	1526	1471	0.964	490	2937
C5H6	1,3-Cyclopentadiene	1	A1	3271	3091	0.945	491	2938
		4	A1	1597	1500	0.939	491	2939
		7	A1	1143	1106	0.968	491	2940
		10	A1	815	802	0.984	491	2941
		18	B1	689	664	0.964	491	2942
		21	B2	3235	3043	0.941	491	2943
		24	B2	1286	1239	0.963	491	2944
		27	B2	814	805	0.988	491	2945
CH3COF	Acetyl fluoride	2	A'	3097	2955	0.954	492	2946
		5	A'	1427	1378	0.966	492	2947
		8	A'	876	826	0.943	492	2948
		11	A"	3170	3004	0.948	492	2949
		14	A"	572	567	0.991	492	2950
CH2CHCHClCH3	1-Butene, 3-chloro-	1	A	3272	3088	0.944	493	2951
		4	A	3177	2990	0.941	493	2952
		7	A	3079	2927	0.951	493	2953
		18	A	1056	1025	0.971	493	2954
		21	A	959	931	0.971	493	2955
		24	A	644	625	0.970	493	2956
		27	A	306	305	0.998	493	2957
		30	A	103	92	0.891	493	2958
CH3CHCHCH3	2-Butene, (Z)-	2	A1	3165	2965	0.937	494	2959
		5	A1	1523	1448	0.951	494	2960
		13	A2	1069	1037	0.970	494	2961
		19	B1	1077	986	0.915	494	2962
		22	B2	3169	3033	0.957	494	2963
		25	B2	1515	1448	0.956	494	2964
CH2CCHCH3	1,2-Butadiene	7	A'	1498	1437	0.960	495	2965
		10	A'	1172	1132	0.966	495	2966
		13	A'	873	859	0.984	495	2967
		16	A"	3241	3061	0.944	495	2968
		19	A"	1069	1110	1.038	495	2969
CH3F	Methyl fluoride	6	E	1210	1182	0.977	496	2970
CH3PH2	Methyl phosphine	3	A'	2425	2297	0.947	497	2971
		6	A'	1143	1086	0.950	497	2972
		9	A'	692	677	0.978	497	2973
C5H8	1,2-Butadiene, 3-methyl-	8	A1	1340	1286	0.960	498	2974
		11	A1	339	349	1.029	498	2975
		14	A2	1012	985	0.973	498	2976
		17	B1	3230	3051	0.945	498	2977
		20	B1	1110	1068	0.963	498	2978
		23	B1	270	187	0.693	498	2979
		31	B2	876	848	0.968	498	2980
CH3NO3	Methyl nitrate	2	A'	3099	2941	0.949	499	2981
		5	A'	1490	1430	0.960	499	2982
		8	A'	1079	1017	0.943	499	2983
		11	A'	603	578	0.959	499	2984
		14	A"	1502	1455	0.969	499	2985
		17	A"	212			499	2986
C5H6S	Thiophene, 3-methyl-	3	A'	3241	3062	0.945	500	2987
		6	A'	1634	1543	0.944	500	2988
		9	A'	1450	1385	0.955	500	2989
		20	A'	320	329	1.030	500	2990
		23	A"	1073	1036	0.966	500	2991
		26	A"	691	685	0.991	500	2992
		29	A"	236	238	1.010	500	2993
CH3CHCHCH3	2-Butene, (E)-	2	Ag	3145	2954	0.939	501	2994
		10	Ag	505	501	0.992	501	2995
		13	Au	1080	1057	0.979	501	2996
		19	Bg	1076	1039	0.966	501	2997
		22	Bu	3167	3021	0.954	501	2998
		30	Bu	282	261	0.924	501	2999
CH3ONO	Methyl nitrite	1	A'	3223	3037	0.942	502	3000
		4	A'	1515	1454	0.960	502	3001
		7	A'	1053	991	0.941	502	3002
		10	A'	366	346	0.946	502	3003
CH3SSCH3	Disulfide, dimethyl	2	A	3179	2983	0.938	503	3004
		5	A	1491	1419	0.951	503	3005
		13	A	103	117	1.137	503	3006
		16	B	3083	2915	0.945	503	3007
		19	B	1379	1303	0.945	503	3008
		22	B	717	691	0.964	503	3009
C6H10	2-Hexyne	2	A'	3132	2955	0.944	504	3010
		5	A'	3059	2903	0.949	504	3011
		13	A'	1439	1382	0.960	504	3012
		16	A'	1195	1135	0.950	504	3013
		19	A'	1064	1032	0.970	504	3014
		22	A'	493	478	0.969	504	3015
		25	A'	102	115	1.123	504	3016
		33	A"	1273	1231	0.967	504	3017
		36	A"	882	866	0.982	504	3018
		39	A"	251	238	0.948	504	3019
		42	A"	36			504	3020
C3H7N	Cyclopropylamine	2	A'	3274	3100	0.947	505	3021
		5	A'	1702	1617	0.950	505	3022
		13	A'	840	805	0.958	505	3023
		16	A"	3598	3412	0.948	505	3024
		19	A"	1476	1424	0.965	505	3025
		22	A"	1141	1026	0.899	505	3026
		25	A"	853	830	0.973	505	3027
C6H8	1,3,5-Hexatriene, (E)-	8	Ag	1341	1288	0.961	506	3028
		11	Ag	955	934	0.978	506	3029
		14	Au	1067	1013	0.950	506	3030
		17	Au	715	683	0.955	506	3031
		20	Bg	1034	988	0.956	506	3032
		23	Bg	620			506	3033
		31	Bu	1340	1295	0.966	506	3034
		34	Bu	990	963	0.973	506	3035
C4H6	Cyclobutene	1	A1	3247	3060	0.942	507	3036
		4	A1	1517	1450	0.956	507	3037
		7	A1	1024	1113	1.087	507	3038
		10	A2	1187	1276	1.075	507	3039
		13	A2	320	325	1.017	507	3040
		24	B2	862	740	0.858	507	3041
H2CS	Thioformaldehyde	2	A1	1528	1456	0.952	508	3042
		5	B2	3203	3025	0.944	508	3043
CH3SiH3	methyl silane	6	A2	195	187	0.960	509	3044
		8	E	2248	2169	0.965	509	3045
		11	E	901	868	0.963	509	3046
C4N2	2-Butynedinitrile	2	Σg	2252	2119	0.941	510	3047
		5	Σu	1212	1154	0.952	510	3048
		7	Πg	293	263	0.897	510	3049
MgO	magnesium oxide	1	Σ	836	785	0.939	511	3050
LiOH	lithium hydroxide	2	Σ	1007	871	0.865	512	3051
Si2H6	disilane	3	A1g	443	434	0.980	513	3052
		6	A2u	843	844	1.001	513	3053
		8	Eg	935	929	0.994	513	3054
		11	Eu	949	940	0.990	513	3055
CCl2	dichloromethylene	3	B2	757	758	1.001	514	3056
C5H10S	2H-Thiopyran, tetrahydro-	5	A'	3059	2878	0.941	515	3057
		8	A'	1505	1440	0.957	515	3058
		11	A'	1360	1299	0.955	515	3059
		14	A'	1099	1061	0.965	515	3060
		17	A'	847	826	0.976	515	3061
		25	A"	3108	2929	0.942	515	3062
		28	A"	1498	1433	0.956	515	3063
		31	A"	1387	1313	0.947	515	3064
		34	A"	1185	1141	0.963	515	3065
		37	A"	962	929	0.966	515	3066
C3H5	Allyl radical	10	B1	1014	968	0.954	516	3067
		13	B2	3289	3105	0.944	516	3068
		16	B2	1435	1389	0.968	516	3069
C5H8	1,3-Pentadiene, (E)-	5	A'	3165	3015	0.953	517	3070
		8	A'	1763	1661	0.942	517	3071
		11	A'	1472	1422	0.966	517	3072
		14	A'	1334	1299	0.974	517	3073
		17	A'	1125	1037	0.922	517	3074
		28	A"	925	899	0.972	517	3075
		31	A"	261	361	1.381	517	3076
CH2NH	Methanimine	4	A'	1761	1638	0.931	518	3077
		7	A'	1084	1058	0.976	518	3078
CF2	Difluoromethylene	2	A1	669	667	0.996	519	3079
CF3	Trifluoromethyl radical	3	E	1320	1260	0.955	520	3080
C4H9N	Cyclobutylamine	1	A'	3499	3345	0.956	521	3081
		4	A'	3110	2918	0.938	521	3082
		7	A'	1697	1614	0.951	521	3083
		10	A'	1409	1390	0.986	521	3084
		18	A'	837	752	0.898	521	3085
		21	A'	172	174	1.009	521	3086
		24	A"	3088	2957	0.958	521	3087
		27	A"	1294	1185	0.916	521	3088
		30	A"	1182			521	3089
		33	A"	944	883	0.935	521	3090
SF6	Sulfur Hexafluoride	2	Eg	670	642	0.958	522	3091
HCO	Formyl radical	3	A'	1138	1081	0.949	523	3092
ClNO	Nitrosyl chloride	1	A'	1976	1800	0.911	524	3093
C3H4	cyclopropene	3	A1	1772	1653	0.933	525	3094
		6	A1	940	905	0.962	525	3095
		9	B1	3138	2995	0.955	525	3096
		12	B2	3300	3124	0.947	525	3097
		15	B2	829	769	0.928	525	3098
C4H8O	Cyclobutanol	3	A'	3147	2979	0.946	526	3099
		6	A'	3076	2875	0.935	526	3100
		9	A'	1458	1393	0.956	526	3101
		17	A'	769	750	0.975	526	3102
		20	A'	188	170	0.904	526	3103
		23	A"	1498	1438	0.960	526	3104
		26	A"	1260	1160	0.920	526	3105
		29	A"	957	927	0.969	526	3106
NF2	Difluoroamino radical	3	B2	1030	942	0.915	527	3107
CF	Fluoromethylidyne	1	Σ	1347	1308	0.971	528	3108
SiH2Cl2	dichlorosilane	3	A1	528	527	0.998	529	3109
		6	B1	2321	2237	0.964	529	3110
		9	B2	593	590	0.994	529	3111
CHOCHCHCH3	2-Butenal	9	A'	1441	1391	0.965	530	3112
		12	A'	1288	1253	0.973	530	3113
		15	A'	955	973	1.019	530	3114
		18	A'	208	230	1.108	530	3115
		21	A"	1080	1042	0.965	530	3116
C4H5N	Cyclopropanecarbonitrile	2	A'	3213	3052	0.950	531	3117
		10	A'	997	941	0.944	531	3118
		13	A'	539	527	0.977	531	3119
		16	A"	3188	3040	0.954	531	3120
		19	A"	1123	1070	0.953	531	3121
		22	A"	843	821	0.974	531	3122
C4H6	Methylenecyclopropane	3	A1	1883	1743	0.926	532	3123
		6	A1	1105	1036	0.938	532	3124
		9	A2	3221	3051	0.947	532	3125
		12	A2	621	616	0.993	532	3126
		15	B1	919	889	0.967	532	3127
		23	B2	926	792	0.856	532	3128
C5H12S	Propane, 2-methyl-2-(methylthio)-	5	A'	3079	2924	0.950	533	3129
		8	A'	1544	1460	0.946	533	3130
		11	A'	1507	1435	0.952	533	3131
		14	A'	1389	1318	0.949	533	3132
		17	A'	1065	1026	0.963	533	3133
		25	A'	323	322	0.996	533	3134
		28	A"	3166	2967	0.937	533	3135
		31	A"	3132	2967	0.947	533	3136
		34	A"	1513	1445	0.955	533	3137
		37	A"	1425	1364	0.957	533	3138
		40	A"	993			533	3139
		48	A"	42			533	3140
HNC	hydrogen isocyanide	3	Π	480	477	0.993	534	3141

How do we calculate the scaling factor?