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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at B2PLYP/6-31G*

Scale factor	How many		Source
	Molecules	Vibrations
0.949 ± 0.020	199	3019	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	2	A1	1822	1746	0.958	1	1
		5	B2	3028	2843	0.939	1	2
CCl4	Carbon tetrachloride	1	A1	463	459	0.991	2	3
		2	E	224	217	0.968	2	4
		3	T2	784	776	0.990	2	5
		4	T2	324	314	0.970	2	6
C3H4O2	β–Propiolactone	1	A'	3140	3001	0.956	3	7
		4	A'	1571	1475	0.939	3	8
		7	A'	1257	1199	0.954	3	9
		9	A'	1034	1005	0.972	3	10
		10	A'	956	924	0.966	3	11
		12	A'	754	746	0.990	3	12
		13	A'	492	513	1.042	3	13
		15	A"	3192	3000	0.940	3	14
		16	A"	1228	1184	0.964	3	15
		18	A"	1083	1046	0.966	3	16
		21	A"	180	113	0.627	3	17
CH3CH2OH	Ethanol	1	A'	3777	3653	0.967	4	18
		3	A'	3092	2939	0.951	4	19
		6	A'	1552	1464	0.943	4	20
		9	A'	1306	1256	0.962	4	21
		12	A'	924	888	0.960	4	22
		14	A"	3176	2991	0.942	4	23
		15	A"	3055	2910	0.952	4	24
		17	A"	1327	1275	0.961	4	25
		18	A"	1211	1161	0.959	4	26
		20	A"	307			4	27
		21	A"	256			4	28
HCOOH	Formic acid	1	A'	3687	3570	0.968	5	29
		3	A'	1842	1770	0.961	5	30
		4	A'	1433	1387	0.968	5	31
		6	A'	1152	1105	0.959	5	32
		7	A'	626	625	0.998	5	33
		9	A"	713	638	0.895	5	34
CH3COOH	Acetic acid	1	A'	3704	3583	0.967	6	35
		4	A'	1852	1788	0.966	6	36
		7	A'	1378	1264	0.917	6	37
		10	A'	875	847	0.967	6	38
		12	A'	422			6	39
		13	A"	3177	2996	0.943	6	40
		15	A"	1093	1048	0.959	6	41
		16	A"	694	642	0.926	6	42
		18	A"	81	93	1.142	6	43
CH3OH	Methyl alcohol	2	A'	3177	3000	0.944	7	44
		5	A'	1529	1455	0.951	7	45
		8	A'	1078	1033	0.958	7	46
		10	A"	1548	1477	0.954	7	47
		11	A"	1197	1165	0.974	7	48
CH3COCH3	Acetone	3	A1	1806	1731	0.958	8	49
		3	A'	3036	1731	0.570	8	50
		5	A1	1431	1364	0.953	8	51
		5	A'	1525	1364	0.894	8	52
		6	A1	1107	1066	0.963	8	53
		6	A'	1447	1066	0.737	8	54
		8	A1	379	385	1.015	8	55
		8	A'	1133	385	0.340	8	56
		9	A2	3143	2963	0.943	8	57
		9	A'	1003	2963	2.955	8	58
		11	A2	912	877	0.962	8	59
		11	A'	380	877	2.309	8	60
		12	A2	47	77	1.631	8	61
		12	A'	321	77	0.240	8	62
		14	B1	1536	1454	0.946	8	63
		14	A"	3177	1454	0.458	8	64
		15	B1	1145	1091	0.953	8	65
		15	A"	3134	1091	0.348	8	66
		17	B1	138	125	0.910	8	67
		17	A"	1529	125	0.082	8	68
		20	B2	1512	1410	0.932	8	69
		20	A"	1164	1410	1.211	8	70
		23	B2	912	891	0.977	8	71
		23	A"	359	891	2.485	8	72
CHCl3	Chloroform	2	A1	684	680	0.994	9	73
		6	E	268	260	0.972	9	74
C2H6O2S	Dimethyl sulfone	1	A1	3217	3018	0.938	10	75
		3	A1	1508	1451	0.962	10	76
		6	A1	1036	1013	0.978	10	77
		9	A1	270	294	1.089	10	78
		12	A2	972	937	0.964	10	79
		14	A2	190			10	80
		15	B1	3221	3025	0.939	10	81
		17	B1	1338	1269	0.948	10	82
		18	B1	1027	986	0.960	10	83
		20	B1	219	262	1.195	10	84
		21	B2	3216	3017	0.938	10	85
		23	B2	1500	1438	0.959	10	86
		26	B2	759	771	1.015	10	87
C6H6	Benzene	3	A2g	1396	1326	0.950	11	88
		5	B1u	3204	3068	0.957	11	89
		6	B1u	1024	1010	0.986	11	90
		8	B2g	676	703	1.040	11	91
		9	B2u	1382	1310	0.948	11	92
		11	E1g	862	849	0.985	11	93
		13	E1u	1540	1486	0.965	11	94
		14	E1u	1077	1038	0.964	11	95
		17	E2g	1219	1178	0.966	11	96
		20	E2u	411	410	0.997	11	97
CH3CCl3	Ethane, 1,1,1-trichloro-	2	A1	1462	1386	0.948	12	98
		4	A1	531	526	0.990	12	99
		5	A1	354	344	0.972	12	100
		7	E	3204	3014	0.941	12	101
		9	E	1137	1088	0.957	12	102
		10	E	726	724	0.997	12	103
C2H6	Ethane	2	A1g	1476	1388	0.940	13	104
		4	A1u	320	289	0.902	13	105
		5	A2u	3084	2915	0.945	13	106
		7	Eg	3142	2969	0.945	13	107
		9	Eg	1255	1190	0.948	13	108
		10	Eu	3165	2974	0.940	13	109
CH3Cl	Methyl chloride	2	A1	1441	1355	0.940	14	110
		6	E	1065	1015	0.953	14	111
CH3NH2	methyl amine	1	A'	3503	3361	0.959	15	112
		4	A'	1723	1623	0.942	15	113
		7	A'	1211	1130	0.933	15	114
		10	A"	3591	3427	0.954	15	115
		13	A"	1389	1335	0.961	15	116
		15	A"	337	268	0.794	15	117
CH3SH	Methanethiol	3	A'	2735	2597	0.949	16	118
		6	A'	1135	1074	0.946	16	119
		9	A"	3198	3000	0.938	16	120
		11	A"	1011	976	0.965	16	121
C3H8	Propane	1	A1	3151	2977	0.945	17	122
		3	A1	3072	2887	0.940	17	123
		4	A1	1565	1476	0.943	17	124
		6	A1	1469	1392	0.948	17	125
		7	A1	1207	1158	0.959	17	126
		9	A1	372	369	0.993	17	127
		10	A2	3141	2967	0.945	17	128
		12	A2	1349	1278	0.948	17	129
		15	B1	3151	2973	0.944	17	130
		18	B1	1249	1192	0.954	17	131
		21	B2	3149	2968	0.942	17	132
		23	B2	1549	1464	0.945	17	133
		24	B2	1454	1378	0.948	17	134
		26	B2	1086	1054	0.971	17	135
		27	B2	952	922	0.968	17	136
CH3CCH	propyne	1	A1	3518	3334	0.948	18	137
		4	A1	1463	1382	0.945	18	138
		8	E	1084	1053	0.971	18	139
		9	E	572	633	1.106	18	140
CH3CH2Cl	Ethyl chloride	3	A'	3090	2881	0.932	19	141
		5	A'	1540	1448	0.940	19	142
		6	A'	1461	1385	0.948	19	143
		8	A'	1116	1081	0.969	19	144
		9	A'	1008	974	0.966	19	145
		11	A'	337	336	0.996	19	146
		12	A"	3204	3014	0.941	19	147
		14	A"	1535	1448	0.943	19	148
		17	A"	807	786	0.974	19	149
CH2CHCl	Ethene, chloro-	1	A'	3306	3121	0.944	20	150
		3	A'	3212	3030	0.943	20	151
		6	A'	1337	1279	0.956	20	152
		9	A'	403	395	0.980	20	153
		12	A"	639	620	0.970	20	154
CH2CHF	Ethene, fluoro-	1	A'	3324	3115	0.937	21	155
		3	A'	3227	3052	0.946	21	156
		4	A'	1744	1654	0.948	21	157
		6	A'	1360	1306	0.960	21	158
		7	A'	1197	1156	0.965	21	159
		9	A'	485	483	0.996	21	160
		10	A"	982	940	0.958	21	161
		12	A"	737	711	0.964	21	162
CH3CH2NH2	Ethylamine	1	A'	3483	3345	0.960	22	163
		4	A'	3067	2860	0.933	22	164
		6	A'	1556	1487	0.956	22	165
		7	A'	1537	1465	0.953	22	166
		9	A'	1416	1397	0.986	22	167
		10	A'	1184	1016	0.858	22	168
		12	A'	933	892	0.956	22	169
		13	A'	891	773	0.868	22	170
		15	A"	3572	3412	0.955	22	171
		18	A"	1546	1455	0.941	22	172
		21	A"	1029	1117	1.085	22	173
		24	A"	265	218	0.821	22	174
CH3CN	Acetonitrile	1	A1	3102	2954	0.952	23	175
		2	A1	2318	2267	0.978	23	176
		4	A1	938	920	0.981	23	177
		6	E	1523	1448	0.951	23	178
CH3CHO	Acetaldehyde	1	A'	3201	3014	0.941	24	179
		3	A'	2949	2716	0.921	24	180
		4	A'	1821	1743	0.957	24	181
		6	A'	1458	1395	0.957	24	182
		7	A'	1424	1352	0.949	24	183
		9	A'	908	867	0.955	24	184
		12	A"	1521	1431	0.941	24	185
		15	A"	152	150	0.990	24	186
CH3CH2SH	ethanethiol	2	A'	3109	2872	0.924	25	187
		5	A'	1555	1453	0.934	25	188
		8	A'	1350	1309	0.969	25	189
		10	A'	1019	978	0.960	25	190
		11	A'	882	870	0.986	25	191
		13	A'	308	332	1.077	25	192
		14	A"	3177	2966	0.934	25	193
		16	A"	1545	1453	0.940	25	194
		17	A"	1305	1269	0.972	25	195
		19	A"	811	745	0.918	25	196
CH2Cl2	Methylene chloride	2	A1	1514	1467	0.969	26	197
		3	A1	725	717	0.989	26	198
		5	A2	1221	1153	0.944	26	199
		6	B1	3254	3040	0.934	26	200
		8	B2	1349	1268	0.940	26	201
		9	B2	766	758	0.990	26	202
CH2F2	Methane, difluoro-	1	A1	3110	2948	0.948	27	203
		2	A1	1594	1508	0.946	27	204
		4	A1	521	529	1.014	27	205
		5	A2	1294	1262	0.976	27	206
		7	B1	1210	1178	0.974	27	207
		8	B2	1518	1435	0.945	27	208
CHONH2	formamide	1	A'	3753	3564	0.949	28	209
		2	A'	3618	3439	0.951	28	210
		4	A'	1832	1754	0.957	28	211
		5	A'	1652	1577	0.955	28	212
		7	A'	1294	1258	0.972	28	213
		8	A'	1067	1046	0.980	28	214
		10	A"	1052	1021	0.970	28	215
HNCO	Isocyanic acid	2	A'	2346	2269	0.967	29	216
		5	A'	563	577	1.026	29	217
CS2	Carbon disulfide	1	Σg	670	658	0.982	30	218
		2	Σu	1569	1535	0.978	30	219
CH3SCH3	Dimethyl sulfide	2	A1	3084	2930	0.950	31	220
		5	A1	1089	973	0.893	31	221
		8	A2	3170	2952	0.931	31	222
		10	A2	990	919	0.928	31	223
		13	B1	1524	1439	0.944	31	224
		14	B1	1027	973	0.948	31	225
		16	B2	3188	2998	0.940	31	226
		17	B2	3087	2930	0.949	31	227
		19	B2	1403	1315	0.937	31	228
C3H6	Cyclopropane	2	A1'	1570	1479	0.942	32	229
		3	A1'	1244	1188	0.955	32	230
		5	A2'	1108	1070	0.965	32	231
		6	A2"	3278	3103	0.947	32	232
		8	E'	3181	3025	0.951	32	233
		11	E'	910	866	0.952	32	234
		14	E"	755	739	0.978	32	235
C2H4O	Ethylene oxide	3	A1	1322	1271	0.962	33	236
		6	A2	3225	3063	0.950	33	237
		8	A2	1057	860	0.814	33	238
		9	B1	3240	3065	0.946	33	239
		11	B1	832	822	0.988	33	240
		12	B2	3142	3006	0.957	33	241
		14	B2	1160	1151	0.992	33	242
		15	B2	860	892	1.037	33	243
CH3CH(CH3)CH3	Isobutane	2	A1	3072	2904	0.945	34	244
		5	A1	1475	1394	0.945	34	245
		7	A1	816	797	0.977	34	246
		8	A1	440	426	0.969	34	247
		10	A2	1533	1475	0.962	34	248
		11	A2	978	966	0.988	34	249
		13	E	3147	2962	0.941	34	250
		16	E	1558	1477	0.948	34	251
		19	E	1396	1330	0.953	34	252
		20	E	1223	1166	0.953	34	253
		22	E	945	918	0.971	34	254
		23	E	367	367	1.000	34	255
CH3CHClCH3	Propane, 2-chloro-	2	A'	3165	2955	0.934	35	256
		3	A'	3138	2927	0.933	35	257
		5	A'	1556	1472	0.946	35	258
		8	A'	1334	1270	0.952	35	259
		11	A'	914	888	0.971	35	260
		14	A'	343	336	0.978	35	261
		16	A"	3181	2997	0.942	35	262
		17	A"	3158	2985	0.945	35	263
		19	A"	1536	1472	0.958	35	264
		20	A"	1530	1454	0.950	35	265
		22	A"	1396	1334	0.955	35	266
		23	A"	1175	1123	0.956	35	267
		25	A"	965	936	0.970	35	268
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3228	3035	0.940	36	269
		4	A1	610	603	0.989	36	270
		7	B1	893	875	0.980	36	271
		10	B2	1123	1095	0.975	36	272
		12	B2	382	372	0.973	36	273
CH3COCl	Acetyl Chloride	3	A'	1892	1818	0.961	37	274
		5	A'	1435	1368	0.953	37	275
		6	A'	1144	1108	0.969	37	276
		8	A'	609	604	0.992	37	277
		9	A'	438	445	1.016	37	278
		11	A"	3186	2990	0.939	37	279
		12	A"	1515	1431	0.945	37	280
		14	A"	519	518	0.998	37	281
CH3CHF2	Ethane, 1,1-difluoro-	1	A'	3197	3015	0.943	38	282
		3	A'	3107	2964	0.954	38	283
		6	A'	1433	1357	0.947	38	284
		9	A'	894	868	0.971	38	285
		12	A"	3193			38	286
		14	A"	1443	1362	0.944	38	287
		15	A"	1192	1135	0.952	38	288
		17	A"	382			38	289
		18	A"	256			38	290
CH2CF2	Ethene, 1,1-difluoro-	2	A1	1808	1728	0.956	39	291
		4	A1	949	926	0.976	39	292
		5	A1	543	550	1.012	39	293
		7	B1	808	803	0.994	39	294
		8	B1	624	611	0.979	39	295
		10	B2	1365	1302	0.954	39	296
		11	B2	981	955	0.973	39	297
CCl2O	Phosgene	1	A1	1876	1827	0.974	40	298
		3	A1	309	285	0.922	40	299
		4	B1	586	580	0.989	40	300
		6	B2	443	440	0.994	40	301
CHF3	Methane, trifluoro-	2	A1	1161	1117	0.962	41	302
		3	A1	699	700	1.001	41	303
		5	E	1201	1152	0.959	41	304
		6	E	501	507	1.012	41	305
N(CH3)3	Trimethylamine	2	A1	2978	2775	0.932	42	306
		3	A1	1553	1459	0.939	42	307
		5	A1	1240	1186	0.956	42	308
		6	A1	852	828	0.972	42	309
		8	A2	3156	2977	0.943	42	310
		11	A2	263	255	0.968	42	311
		13	E	3111	2953	0.949	42	312
		16	E	1531	1444	0.943	42	313
		17	E	1484	1409	0.950	42	314
		19	E	1148	1103	0.961	42	315
		20	E	1084	1043	0.962	42	316
CFCl3	Trichloromonofluoromethane	1	A1	1139	1085	0.953	43	317
		3	A1	356	350	0.982	43	318
		5	E	400	394	0.985	43	319
CF2Cl2	difluorodichloromethane	2	A1	665	667	1.003	44	320
		3	A1	453	458	1.012	44	321
		5	A2	322	322	0.999	44	322
		6	B1	912	902	0.989	44	323
		8	B2	1226	1159	0.946	44	324
		9	B2	435	446	1.025	44	325
CF3Cl	Methane, chlorotrifluoro-	1	A1	1125	1105	0.982	45	326
		3	A1	471	476	1.011	45	327
		5	E	556	563	1.013	45	328
CF4	Carbon tetrafluoride	1	A1	913	909	0.996	46	329
		3	T2	1327	1280	0.965	46	330
		4	T2	623	631	1.013	46	331
C2F6	hexafluoroethane	1	A1g	1464	1420	0.970	47	332
		3	A1g	350	349	0.998	47	333
		4	A1u	53	68	1.287	47	334
		6	A2u	704	714	1.014	47	335
		7	Eg	1278	1237	0.968	47	336
		8	Eg	616	620	1.006	47	337
		11	Eu	514	523	1.017	47	338
C5H8	1,3-Butadiene, 2-methyl-	1	A'	3285	3095	0.942	48	339
		3	A'	3205	3000	0.936	48	340
		4	A'	3191	3000	0.940	48	341
		6	A'	3168	2984	0.942	48	342
		7	A'	3075	2904	0.944	48	343
		9	A'	1685	1607	0.954	48	344
		12	A'	1468	1389	0.946	48	345
		15	A'	1350	1303	0.965	48	346
		18	A'	983	953	0.969	48	347
		20	A'	537	530	0.986	48	348
		21	A'	428	396	0.926	48	349
		23	A"	3135	2949	0.941	48	350
		24	A"	1531	1451	0.948	48	351
		26	A"	1035	991	0.958	48	352
		27	A"	926	907	0.979	48	353
		29	A"	791	757	0.957	48	354
		32	A"	209	153	0.733	48	355
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3162	2974	0.940	49	356
		4	A'	3078	2876	0.934	49	357
		6	A'	1812	1752	0.967	49	358
		7	A'	1560	1474	0.945	49	359
		9	A'	1467	1399	0.954	49	360
		10	A'	1445	1381	0.956	49	361
		12	A'	1212	1182	0.975	49	362
		13	A'	1204	1138	0.945	49	363
		15	A'	861	800	0.929	49	364
		16	A'	548	632	1.153	49	365
		18	A'	335	272	0.812	49	366
		21	A"	3148	2982	0.947	49	367
		24	A"	1538	1452	0.944	49	368
		27	A"	1159	1109	0.957	49	369
		29	A"	973	942	0.968	49	370
		30	A"	952	933	0.980	49	371
		32	A"	216	227	1.050	49	372
		33	A"	62	75	1.204	49	373
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3220	3022	0.939	50	374
		2	A	3189	3004	0.942	50	375
		4	A	3158	2970	0.941	50	376
		5	A	3148	2949	0.937	50	377
		7	A	1547	1462	0.945	50	378
		10	A	1461	1391	0.952	50	379
		13	A	1302	1238	0.951	50	380
		16	A	1120	1076	0.961	50	381
		18	A	938	890	0.948	50	382
		19	A	892	850	0.953	50	383
		21	A	689	685	0.994	50	384
		22	A	419	417	0.996	50	385
		24	A	286	285	0.995	50	386
		25	A	262	250	0.956	50	387
		27	A	115	108	0.936	50	388
CH3COCH2CH3	2-Butanone	2	A'	3172	2983	0.940	51	389
		5	A'	3061	2884	0.942	51	390
		8	A'	1518	1422	0.937	51	391
		11	A'	1433	1346	0.939	51	392
		14	A'	1132	1089	0.962	51	393
		16	A'	965	939	0.973	51	394
		17	A'	777	760	0.978	51	395
		19	A'	405	413	1.020	51	396
		20	A'	252	260	1.030	51	397
		22	A"	3147	2983	0.948	51	398
		23	A"	3093	2941	0.951	51	399
		25	A"	1526	1413	0.926	51	400
		28	A"	976	952	0.976	51	401
		31	A"	210	201	0.955	51	402
CHClCCl2	Trichloroethylene	2	A'	1665	1586	0.952	52	403
		3	A'	1310	1247	0.952	52	404
		5	A'	858	840	0.979	52	405
		6	A'	640	630	0.984	52	406
		8	A'	282	277	0.981	52	407
		11	A"	472	451	0.955	52	408
CH3COOCH3	methyl acetate	2	A'	3220	3031	0.941	53	409
		4	A'	3105	2964	0.955	53	410
		5	A'	1830	1771	0.968	53	411
		7	A'	1522	1440	0.946	53	412
		8	A'	1510	1430	0.947	53	413
		10	A'	1306	1248	0.955	53	414
		11	A'	1232	1159	0.941	53	415
		13	A'	1006	980	0.974	53	416
		16	A'	425	429	1.009	53	417
		19	A"	3176	2994	0.943	53	418
		22	A"	1198	1187	0.990	53	419
		24	A"	607	607	1.001	53	420
		25	A"	182	187	1.028	53	421
		27	A"	57	110	1.919	53	422
C6H5CHO	benzaldehyde	1	A'	3245	3099	0.955	54	423
		3	A'	3228	3081	0.954	54	424
		4	A'	3217	3043	0.946	54	425
		6	A'	2950	2806	0.951	54	426
		9	A'	1652	1603	0.970	54	427
		12	A'	1448	1387	0.958	54	428
		15	A'	1246	1202	0.965	54	429
		17	A'	1205	1158	0.961	54	430
		18	A'	1118	1074	0.961	54	431
		20	A'	1022	996	0.975	54	432
		21	A'	847	825	0.974	54	433
		23	A'	631	617	0.977	54	434
		24	A'	444	437	0.984	54	435
		26	A"	1028	1003	0.975	54	436
		27	A"	974	996	1.023	54	437
		29	A"	926	918	0.991	54	438
		32	A"	670	688	1.027	54	439
		35	A"	238	217	0.913	54	440
CH2CHCHCH2	1,3-Butadiene	3	Ag	3179	2992	0.941	55	441
		6	Ag	1339	1280	0.956	55	442
		9	Ag	518	512	0.988	55	443
		11	Au	928	908	0.979	55	444
		12	Au	541	522	0.965	55	445
		14	Bg	1006	976	0.970	55	446
		15	Bg	931	912	0.980	55	447
		17	Bu	3281	3101	0.945	55	448
		18	Bu	3195	3055	0.956	55	449
		20	Bu	1678	1596	0.951	55	450
		23	Bu	1019	990	0.971	55	451
CHCCH2CH3	1-Butyne	1	A'	3513	3332	0.948	56	452
		2	A'	3168	2988	0.943	56	453
		4	A'	3075			56	454
		5	A'	2209	2116	0.958	56	455
		7	A'	1530	1446	0.945	56	456
		10	A'	1116	1070	0.959	56	457
		13	A'	592	634	1.070	56	458
		16	A"	3176	2988	0.941	56	459
		18	A"	1546	1462	0.946	56	460
		19	A"	1320	1261	0.956	56	461
		21	A"	806	782	0.970	56	462
		22	A"	578	630	1.090	56	463
		24	A"	224	213	0.952	56	464
CH2ClCH2Cl	Ethane, 1,2-dichloro-	2	Ag	1539	1445	0.939	57	465
		4	Ag	1086	1052	0.969	57	466
		5	Ag	785	754	0.960	57	467
		7	Au	3232	3005	0.930	57	468
		8	Au	1182	1123	0.950	57	469
		10	Au	123	123	0.999	57	470
		11	Bg	3211	3005	0.936	57	471
		13	Bg	1046	989	0.945	57	472
		16	Bu	1302	1232	0.946	57	473
C3H3N	acrylonitrile	1	A'	3307	3125	0.945	58	474
		4	A'	2286	2239	0.979	58	475
		7	A'	1344	1282	0.954	58	476
		10	A'	574	570	0.994	58	477
		12	A"	1014	972	0.958	58	478
		13	A"	980	954	0.973	58	479
		15	A"	350	362	1.035	58	480
C3H6O	2-Propen-1-ol	1	A	3774	3675	0.974	59	481
		3	A	3206	3022	0.942	59	482
		4	A	3189	2995	0.939	59	483
		6	A	3014	2866	0.951	59	484
		7	A	1741	1654	0.950	59	485
		9	A	1510	1414	0.937	59	486
		12	A	1298	1293	0.996	59	487
		15	A	1084	1110	1.024	59	488
		18	A	952	919	0.965	59	489
		21	A	451	554	1.228	59	490
		23	A	270	277	1.026	59	491
		24	A	117	188	1.613	59	492
C2H2O2	Ethanedial	2	Ag	1798	1745	0.971	60	493
		3	Ag	1397	1338	0.958	60	494
		5	Ag	561	551	0.982	60	495
		6	Au	825	801	0.971	60	496
		8	Bg	1073	1048	0.977	60	497
		11	Bu	1359	1312	0.966	60	498
CH3OCHO	methyl formate	2	A'	3119	2969	0.952	61	499
		5	A'	1545	1454	0.941	61	500
		7	A'	1426	1371	0.962	61	501
		8	A'	1258	1207	0.959	61	502
		10	A'	955	925	0.968	61	503
		11	A'	780	767	0.983	61	504
		13	A"	3195	3012	0.943	61	505
		14	A"	1536	1443	0.939	61	506
		16	A"	1043	1032	0.989	61	507
C6H5Cl	chlorobenzene	1	A1	3250	3084	0.949	62	508
		2	A1	3239	3054	0.943	62	509
		4	A1	1653	1586	0.959	62	510
		5	A1	1536	1483	0.966	62	511
		7	A1	1122	1092	0.973	62	512
		8	A1	1056	1025	0.971	62	513
		10	A1	717	706	0.984	62	514
		13	A2	841	832	0.989	62	515
		16	B1	899	902	1.004	62	516
		19	B1	475	467	0.983	62	517
		22	B2	3227	3067	0.951	62	518
		24	B2	1500	1448	0.965	62	519
		25	B2	1377	1326	0.963	62	520
		27	B2	1204	1157	0.961	62	521
		28	B2	1114	1068	0.959	62	522
		30	B2	299	295	0.985	62	523
C5H12	Pentane	1	A1	3150	2973	0.944	63	524
		4	A1	3048	2866	0.940	63	525
		7	A1	1537	1450	0.944	63	526
		10	A1	1190	1144	0.962	63	527
		12	A1	894	867	0.970	63	528
		13	A1	403	401	0.995	63	529
		15	A2	3146	2967	0.943	63	530
		16	A2	3094	2908	0.940	63	531
		18	A2	1363	1346	0.987	63	532
		19	A2	1301	1269	0.976	63	533
		21	A2	782	766	0.979	63	534
		24	B1	3147	2965	0.942	63	535
		27	B1	1550	1469	0.948	63	536
		30	B1	887	858	0.967	63	537
		32	B1	248	215	0.866	63	538
		33	B1	118	88	0.749	63	539
		35	B2	3074	2879	0.937	63	540
		36	B2	3059	2866	0.937	63	541
		38	B2	1539	1456	0.946	63	542
		39	B2	1458	1389	0.953	63	543
		41	B2	1321	1269	0.960	63	544
		44	B2	948	910	0.960	63	545
CH3CH2CH2CN	Butanenitrile	2	A'	3098	2895	0.935	64	546
		5	A'	2306	2263	0.982	64	547
		7	A'	1543	1457	0.944	64	548
		8	A'	1522	1438	0.945	64	549
		10	A'	1424	1346	0.945	64	550
		11	A'	1336	1334	0.998	64	551
		13	A'	1071	1053	0.983	64	552
		14	A'	972	920	0.947	64	553
		16	A'	529	551	1.042	64	554
		19	A"	3158	2986	0.945	64	555
		22	A"	1551	1469	0.947	64	556
		25	A"	1158	1083	0.935	64	557
		28	A"	384	370	0.963	64	558
		30	A"	100			64	559
C3H2N2	Malononitrile	1	A1	3094	2935	0.948	65	560
		2	A1	2320	2275	0.981	65	561
		4	A1	910	890	0.978	65	562
		5	A1	578	582	1.007	65	563
		7	A2	1269	1220	0.961	65	564
		10	B1	964	933	0.968	65	565
		13	B2	1375	1318	0.958	65	566
C4H5N	Pyrrole	2	A1	3312	3149	0.951	66	567
		5	A1	1453	1401	0.965	66	568
		8	A1	1055	1017	0.964	66	569
		11	A2	664	692	1.042	66	570
		13	B1	807	827	1.025	66	571
		14	B1	728	722	0.992	66	572
		16	B1	444	475	1.070	66	573
		17	B2	3307	3143	0.951	66	574
		19	B2	1604	1519	0.947	66	575
		20	B2	1489	1424	0.956	66	576
		22	B2	1183	1134	0.959	66	577
		23	B2	1088	1049	0.964	66	578
C4H8O	Furan, tetrahydro-	1	A	3150	2962	0.940	67	579
		2	A	3121	2941	0.942	67	580
		4	A	3050	2875	0.943	67	581
		7	A	1436	1365	0.950	67	582
		10	A	1221	1178	0.965	67	583
		13	A	949	919	0.969	67	584
		15	A	864	840	0.972	67	585
		16	A	678	657	0.969	67	586
		18	B	3160	2972	0.941	67	587
		19	B	3120	2934	0.940	67	588
		21	B	3044	2858	0.939	67	589
		22	B	1574	1477	0.938	67	590
		24	B	1398	1334	0.954	67	591
		27	B	1206	1162	0.963	67	592
		30	B	930	910	0.978	67	593
		33	B	41	137	3.323	67	594
C4H4O	Furan	2	A1	3303	3140	0.951	68	595
		5	A1	1181	1140	0.965	68	596
		8	A1	886	871	0.983	68	597
		10	A2	716	728	1.016	68	598
		11	A2	605	603	0.996	68	599
		13	B1	757	745	0.984	68	600
		14	B1	623	613	0.985	68	601
		16	B2	3293	3129	0.950	68	602
		17	B2	1617	1556	0.962	68	603
		19	B2	1233	1180	0.957	68	604
C4H4S	Thiophene	1	A1	3299	3126	0.948	69	605
		3	A1	1476	1409	0.955	69	606
		6	A1	1073	1036	0.965	69	607
		9	A2	897	867	0.967	69	608
		12	B1	869	839	0.966	69	609
		14	B1	454	452	0.996	69	610
		15	B2	3297	3125	0.948	69	611
		17	B2	1579	1504	0.953	69	612
		18	B2	1301	1256	0.965	69	613
		20	B2	891	903	1.013	69	614
		21	B2	759	751	0.989	69	615
C6H14	Hexane	3	Ag	3061	2863	0.935	70	616
		6	Ag	1542	1460	0.947	70	617
		8	Ag	1460	1397	0.957	70	618
		9	Ag	1446	1366	0.945	70	619
		11	Ag	1186	1140	0.961	70	620
		12	Ag	1097	1065	0.971	70	621
		14	Ag	926	901	0.973	70	622
		15	Ag	371	371	0.999	70	623
		17	Au	3147	2967	0.943	70	624
		18	Au	3111	2936	0.944	70	625
		20	Au	1551	1460	0.942	70	626
		23	Au	1037	1010	0.974	70	627
		26	Au	260	216	0.829	70	628
		29	Bg	3146	2966	0.943	70	629
		31	Bg	3072	2908	0.946	70	630
		32	Bg	1551	1460	0.941	70	631
		34	Bg	1340	1283	0.957	70	632
		35	Bg	1241	1168	0.941	70	633
		37	Bg	761	740	0.972	70	634
		38	Bg	249	208	0.835	70	635
		40	Bu	3149	2967	0.942	70	636
		43	Bu	3049	2851	0.935	70	637
		46	Bu	1536	1452	0.945	70	638
		49	Bu	1300	1249	0.961	70	639
		51	Bu	1080	1035	0.959	70	640
		52	Bu	911	888	0.975	70	641
		54	Bu	133	139	1.044	70	642
C4H4N2	Succinonitrile	1	Ag	3104	2947	0.949	71	643
		2	Ag	2309	2254	0.976	71	644
		4	Ag	1419	1328	0.936	71	645
		7	Ag	512	508	0.992	71	646
		10	Au	1236	1197	0.968	71	647
		13	Au	80			71	648
		15	Bg	1344	1226	0.912	71	649
		16	Bg	1064	951	0.894	71	650
		18	Bu	3113	2965	0.953	71	651
		19	Bu	2311	2255	0.976	71	652
		21	Bu	1322	1270	0.961	71	653
		22	Bu	942	917	0.973	71	654
		24	Bu	130			71	655
C6H12	Cyclohexane	1	A1g	3104	2930	0.944	72	656
		1	A	3130	2930	0.936	72	657
		3	A1g	1559	1465	0.940	72	658
		3	A	3101	1465	0.472	72	659
		4	A1g	1212	1157	0.954	72	660
		4	A	3077	1157	0.376	72	661
		6	A1g	387	383	0.990	72	662
		6	A	3066	383	0.125	72	663
		7	A1u	1412	1383	0.980	72	664
		7	A	1570	1383	0.881	72	665
		9	A1u	1127	1057	0.938	72	666
		9	A	1537	1057	0.688	72	667
		10	A2g	1377	1437	1.043	72	668
		10	A	1419	1437	1.013	72	669
		12	A2u	3114	2915	0.936	72	670
		12	A	1369	2915	2.130	72	671
		15	A2u	1063	1030	0.969	72	672
		15	A	1284	1030	0.802	72	673
		19	Eg	1531	1443	0.943	72	674
		21	A	797	1443	1.811	72	675
		20	Eg	1418	1347	0.950	72	676
		23	A	434	1347	3.101	72	677
		22	Eg	1059	1027	0.970	72	678
		27	B	3113	1027	0.330	72	679
		23	Eg	810	785	0.969	72	680
		29	B	3076	785	0.255	72	681
		26	Eu	3052	2863	0.938	72	682
		35	B	1414	2863	2.024	72	683
		29	Eu	1314	1261	0.959	72	684
		41	B	1135	1261	1.112	72	685
		30	Eu	937	907	0.968	72	686
		43	B	1039	907	0.873	72	687
		32	Eu	236	248	1.052	72	688
		47	B	560	248	0.442	72	689
C5H5N	Pyridine	1	A1	3243	3094	0.954	73	690
		4	A1	1652	1584	0.959	73	691
		6	A1	1262	1218	0.965	73	692
		7	A1	1107	1072	0.968	73	693
		9	A1	1014	991	0.978	73	694
		10	A1	615	601	0.978	73	695
		12	A2	898	880	0.980	73	696
		13	A2	385	373	0.969	73	697
		15	B1	954	937	0.982	73	698
		16	B1	756	744	0.985	73	699
		18	B1	417	403	0.966	73	700
		21	B2	1646	1581	0.960	73	701
		24	B2	1331	1227	0.922	73	702
		27	B2	671	652	0.972	73	703
C3H6O3	1,3,5-Trioxane	3	A1	1569	1477	0.941	74	704
		6	A1	762	749	0.983	74	705
		8	A2	1424			74	706
		9	A2	1272	1255	0.987	74	707
		11	E	3205	3020	0.942	74	708
		13	E	1551	1477	0.953	74	709
		14	E	1478	1412	0.955	74	710
		17	E	1104	1068	0.967	74	711
		20	E	298	307	1.029	74	712
C5H11N	Piperidine	1	A'	3519	3341	0.949	75	713
		1	A'	3489	3341	0.958	75	714
		2	A'	3126	2947	0.943	75	715
		2	A'	3121	2947	0.944	75	716
		4	A'	3107	2917	0.939	75	717
		4	A'	3102	2917	0.940	75	718
		5	A'	3076	2892	0.940	75	719
		5	A'	3064	2892	0.944	75	720
		7	A'	2956	2730	0.924	75	721
		7	A'	3053	2730	0.894	75	722
		10	A'	1533	1444	0.942	75	723
		10	A'	1532	1444	0.943	75	724
		13	A'	1341	1346	1.004	75	725
		13	A'	1369	1346	0.983	75	726
		16	A'	1088	1035	0.951	75	727
		16	A'	1070	1035	0.967	75	728
		18	A'	931	906	0.973	75	729
		18	A'	944	906	0.960	75	730
		19	A'	893	853	0.955	75	731
		19	A'	881	853	0.968	75	732
		21	A'	800	743	0.929	75	733
		21	A'	796	743	0.933	75	734
		22	A'	555	546	0.983	75	735
		22	A'	561	546	0.974	75	736
		24	A'	407	404	0.992	75	737
		24	A'	396	404	1.020	75	738
		25	A'	251	246	0.980	75	739
		25	A'	245	246	1.003	75	740
		27	A"	3111	2902	0.933	75	741
		27	A"	3101	2902	0.936	75	742
		30	A"	1546	1468	0.949	75	743
		30	A"	1534	1468	0.957	75	744
		33	A"	1418	1332	0.940	75	745
		33	A"	1416	1332	0.941	75	746
		36	A"	1322	1258	0.951	75	747
		36	A"	1328	1258	0.948	75	748
		38	A"	1193	1146	0.961	75	749
		38	A"	1148	1146	0.998	75	750
		39	A"	1163	1115	0.959	75	751
		39	A"	1142	1115	0.976	75	752
		41	A"	1003	964	0.961	75	753
		41	A"	970	964	0.994	75	754
		42	A"	900	874	0.971	75	755
		42	A"	892	874	0.980	75	756
		44	A"	455	445	0.978	75	757
		44	A"	459	445	0.969	75	758
		45	A"	253	254	1.003	75	759
		45	A"	240	254	1.060	75	760
CH2CHCH3	Propene	3	A'	3181	2991	0.940	76	761
		6	A'	1742	1650	0.947	76	762
		8	A'	1492	1420	0.952	76	763
		9	A'	1453	1378	0.948	76	764
		11	A'	1217	1171	0.962	76	765
		12	A'	967	963	0.996	76	766
		14	A'	428	428	1.001	76	767
		15	A"	3126	2954	0.945	76	768
		17	A"	1096	1045	0.954	76	769
		18	A"	1042	991	0.951	76	770
		20	A"	592	578	0.976	76	771
CH3OCH3	Dimethyl ether	1	A1	3178	2996	0.943	77	772
		4	A1	1535	1452	0.946	77	773
		7	A1	421	418	0.993	77	774
		9	A2	1532	1464	0.956	77	775
		10	A2	1187	1150	0.968	77	776
		12	B1	3069	2925	0.953	77	777
		13	B1	1541	1464	0.950	77	778
		15	B1	257	242	0.940	77	779
		16	B2	3177	2996	0.943	77	780
		18	B2	1550	1464	0.945	77	781
		19	B2	1501	1452	0.967	77	782
CH2C(CH3)CH3	1-Propene, 2-methyl-	2	A1	3162	2941	0.930	78	783
		3	A1	3066	2911	0.949	78	784
		5	A1	1552	1470	0.947	78	785
		6	A1	1488	1416	0.952	78	786
		8	A1	1109	1064	0.959	78	787
		9	A1	829	801	0.966	78	788
		11	A2	3115	2970	0.953	78	789
		14	A2	716			78	790
		17	B1	1538	1444	0.939	78	791
		20	B1	435	429	0.987	78	792
		22	B2	3268	3086	0.944	78	793
		23	B2	3161	2980	0.943	78	794
		25	B2	1537	1458	0.948	78	795
		26	B2	1458	1381	0.947	78	796
		28	B2	1005	1043	1.038	78	797
		29	B2	988	974	0.986	78	798
CH3CH2CHO	Propanal	1	A'	3175	2981	0.939	79	799
		4	A'	2947	2809	0.953	79	800
		7	A'	1505	1416	0.941	79	801
		9	A'	1443	1376	0.953	79	802
		10	A'	1403	1335	0.952	79	803
		12	A'	1024	993	0.970	79	804
		13	A'	875	848	0.969	79	805
		15	A'	264	271	1.027	79	806
		16	A"	3181	2992	0.941	79	807
		18	A"	1546	1451	0.939	79	808
		21	A"	916	892	0.974	79	809
		24	A"	136	135	0.994	79	810
C4H9N	Pyrrolidine	1	A'	3526	3356	0.952	80	811
		3	A'	3127	2927	0.936	80	812
		6	A'	1580	1484	0.939	80	813
		9	A'	1352	1273	0.941	80	814
		12	A'	1092	974	0.892	80	815
		14	A'	964	901	0.935	80	816
		15	A'	921	871	0.945	80	817
		17	A'	787	789	1.003	80	818
		18	A'	590	579	0.981	80	819
		20	A"	3145	2967	0.943	80	820
		21	A"	3122	2916	0.934	80	821
		23	A"	2974	2818	0.948	80	822
		26	A"	1467	1341	0.914	80	823
		29	A"	1275	1203	0.943	80	824
		32	A"	1129	1023	0.906	80	825
		34	A"	891	848	0.952	80	826
		35	A"	642	600	0.935	80	827
C4H8O2	1,4-Dioxane	2	Ag	3036	2856	0.941	81	828
		5	Ag	1354	1305	0.964	81	829
		8	Ag	863	837	0.970	81	830
		10	Ag	426	424	0.994	81	831
		11	Au	3144	2970	0.945	81	832
		13	Au	1529	1449	0.948	81	833
		14	Au	1425	1369	0.961	81	834
		16	Au	1173	1136	0.968	81	835
		17	Au	1135	1086	0.957	81	836
		19	Au	255	288	1.127	81	837
		22	Bg	1527	1459	0.956	81	838
		25	Bg	1163	1110	0.955	81	839
		28	Bu	3146	2970	0.944	81	840
		30	Bu	1537	1457	0.948	81	841
		31	Bu	1446	1378	0.953	81	842
		33	Bu	1083	1052	0.971	81	843
		34	Bu	905	889	0.982	81	844
		36	Bu	275	274	0.996	81	845
CO2	Carbon dioxide	2	Σu	2423	2349	0.970	82	846
		3	Πu	636	667	1.048	82	847
C5H8	Cyclopentene	2	A'	3149	2958	0.939	83	848
		3	A'	3111	2916	0.937	83	849
		5	A'	3053	2852	0.934	83	850
		6	A'	1699	1616	0.951	83	851
		8	A'	1532	1449	0.946	83	852
		9	A'	1364	1302	0.955	83	853
		11	A'	1151	1213	1.054	83	854
		14	A'	924	962	1.041	83	855
		17	A'	614	603	0.982	83	856
		20	A"	3105	2967	0.956	83	857
		22	A"	1540	1467	0.952	83	858
		23	A"	1412	1432	1.014	83	859
		25	A"	1337	1302	0.974	83	860
		26	A"	1251	1297	1.037	83	861
		28	A"	1061	1113	1.049	83	862
		29	A"	968	1082	1.118	83	863
		31	A"	913	800	0.876	83	864
C2H5N	Aziridine	2	A'	3257	3079	0.945	84	865
		3	A'	3167	3015	0.952	84	866
		5	A'	1329	1237	0.931	84	867
		8	A'	1030	998	0.969	84	868
		11	A"	3244	3079	0.949	84	869
		14	A"	1303	1268	0.973	84	870
		16	A"	1129	1095	0.970	84	871
		17	A"	934	904	0.968	84	872
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	2	A1	1677	1587	0.947	85	873
		5	A1	169	173	1.021	85	874
		8	B1	725	697	0.961	85	875
		10	B2	1357	1303	0.960	85	876
		11	B2	878	857	0.976	85	877
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	2	Ag	1671	1578	0.944	86	878
		5	Ag	356	350	0.984	86	879
		8	Bg	784	763	0.973	86	880
		10	Bu	1261	1200	0.952	86	881
		11	Bu	839	828	0.987	86	882
C4H6	Bicyclo[1.1.0]butane	2	A1	3210	3044	0.948	87	883
		3	A1	3108	2935	0.944	87	884
		5	A1	1322	1266	0.958	87	885
		6	A1	1132	1081	0.955	87	886
		8	A1	687	657	0.956	87	887
		9	A1	422	423	1.000	87	888
		11	A2	1111	1063	0.957	87	889
		14	B1	3282	3120	0.950	87	890
		17	B1	1028	980	0.954	87	891
		20	B2	3110	2969	0.954	87	892
		22	B2	1352	1261	0.933	87	893
		23	B2	1134	1081	0.953	87	894
C5H8	Spiropentane	3	A1	1113	1160	1.042	88	895
		6	A2	3242	3070	0.947	88	896
		9	B1	3241	3066	0.946	88	897
		11	B1	1050	888	0.846	88	898
		12	B1	297	300	1.010	88	899
		14	B2	1619	1521	0.939	88	900
		15	B2	1474	1415	0.960	88	901
		17	B2	925	872	0.943	88	902
		18	E	3254	3067	0.943	88	903
		19	E	3163	2985	0.944	88	904
		22	E	1099	1049	0.954	88	905
		25	E	309	308	0.997	88	906
C8H8	cubane	1	A1g	3176	2995	0.943	89	907
		3	A2u	3142	2978	0.948	89	908
		4	A2u	1040	839	0.807	89	909
		6	Eg	932	912	0.978	89	910
		7	Eu	1177	1151	0.978	89	911
C3H6S	Thietane	1	A'	3186	2994	0.940	90	912
		2	A'	3154	2972	0.942	90	913
		4	A'	3102	2903	0.936	90	914
		5	A'	1560	1470	0.942	90	915
		7	A'	1294	1224	0.946	90	916
		8	A'	1232	1183	0.960	90	917
		10	A'	965	933	0.967	90	918
		13	A'	538	529	0.983	90	919
		16	A"	3120	2950	0.945	90	920
		19	A"	1285	1229	0.957	90	921
		22	A"	1006	986	0.980	90	922
		24	A"	692	677	0.978	90	923
C3H3NO	Isoxazole	3	A'	3294	3086	0.937	91	924
		6	A'	1420	1432	1.009	91	925
		8	A'	1173	1217	1.037	91	926
		9	A'	1140	1128	0.990	91	927
		11	A'	934	1021	1.093	91	928
		12	A'	919	856	0.932	91	929
		14	A"	892	1033	1.159	91	930
		15	A"	852	889	1.044	91	931
		17	A"	643	632	0.983	91	932
C3H3NO	Oxazole	1	A'	3352	3170	0.946	92	933
		3	A'	3315	3141	0.947	92	934
		4	A'	1591	1537	0.966	92	935
		6	A'	1378	1324	0.961	92	936
		7	A'	1294	1252	0.968	92	937
		9	A'	1138	1086	0.955	92	938
		10	A'	1119	1078	0.964	92	939
		12	A'	926	899	0.971	92	940
		15	A"	826	830	1.005	92	941
		18	A"	625	607	0.971	92	942
C2H3N3	1H-1,2,4-Triazole	2	A'	3315	3140	0.947	93	943
		3	A'	3310	3110	0.939	93	944
		5	A'	1490	1495	1.003	93	945
		6	A'	1408	1473	1.046	93	946
		8	A'	1288	1280	0.994	93	947
		9	A'	1200	1190	0.992	93	948
		11	A'	1092	1070	0.979	93	949
		12	A'	992	965	0.973	93	950
		14	A"	894	990	1.107	93	951
		17	A"	685	660	0.963	93	952
C4H4N2	Pyridazine	1	A1	3250	3063	0.942	94	953
		3	A1	1631	1572	0.964	94	954
		6	A1	1191	1160	0.974	94	955
		9	A1	682	619	0.908	94	956
		12	A2	750	751	1.001	94	957
		14	B1	971			94	958
		15	B1	766	760	0.992	94	959
		17	B2	3239	3075	0.949	94	960
		18	B2	3223	3043	0.944	94	961
		20	B2	1458	1444	0.991	94	962
		21	B2	1327	1239	0.934	94	963
		23	B2	1061	1009	0.951	94	964
C4H4N2	1,3-Diazine	1	A1	3251	3082	0.948	95	965
		4	A1	1633	1572	0.963	95	966
		6	A1	1173	1155	0.985	95	967
		7	A1	1090	1065	0.977	95	968
		9	A1	696	679	0.975	95	969
		10	A2	1000	960	0.960	95	970
		12	B1	1015	1033	1.018	95	971
		13	B1	971	980	1.009	95	972
		15	B1	737	719	0.975	95	973
		18	B2	1632	1569	0.961	95	974
		21	B2	1285	1224	0.952	95	975
		24	B2	633	621	0.981	95	976
C4H4N2	Pyrazine	1	Ag	3230	3055	0.946	96	977
		4	Ag	1045	1016	0.972	96	978
		6	Au	987	960	0.973	96	979
		7	Au	350	350	0.999	96	980
		9	B1u	3210	3012	0.938	96	981
		10	B1u	1535	1483	0.966	96	982
		12	B1u	1038	1018	0.981	96	983
		13	B2g	977	983	1.006	96	984
		15	B2u	3224	3069	0.952	96	985
		18	B2u	1106	1063	0.961	96	986
		21	B3g	1395	1346	0.965	96	987
		24	B3u	432	418	0.967	96	988
C3H3N3	1,3,5-Triazine	1	A1'	3234	3042	0.941	97	989
		2	A1'	1160	1132	0.976	97	990
		4	A2'	1425	1278	0.897	97	991
		5	A2'	1213	1068	0.880	97	992
		7	A2"	761	737	0.968	97	993
		8	E'	3229	3056	0.946	97	994
		9	E'	1616	1555	0.962	97	995
		12	E'	692	657	0.949	97	996
N2H4	Hydrazine	1	A	3579	3398	0.950	98	997
		2	A	3465	3329	0.961	98	998
		4	A	1374	1275	0.928	98	999
		7	A	430	377	0.875	98	1000
		10	B	1730	1628	0.941	98	1001
C2H5SC2H5	Diethyl sulfide	1	A1	3161	2967	0.939	99	1002
		2	A1	3088	2874	0.931	99	1003
		4	A1	1555	1450	0.932	99	1004
		5	A1	1544	1427	0.924	99	1005
		7	A1	1361	1270	0.933	99	1006
		8	A1	1127	1047	0.929	99	1007
		10	A1	711	657	0.923	99	1008
		13	A2	3172	2967	0.936	99	1009
		16	A2	1298			99	1010
		19	A2	255			99	1011
		22	B1	3126	2930	0.937	99	1012
		24	B1	1303	1242	0.953	99	1013
		25	B1	1092			99	1014
		27	B1	252			99	1015
		28	B1	55			99	1016
		30	B2	3088	2874	0.931	99	1017
		31	B2	3083	2853	0.926	99	1018
		33	B2	1536	1427	0.929	99	1019
		36	B2	1077	1017	0.944	99	1020
		39	B2	341	345	1.010	99	1021
CF2O	Carbonic difluoride	2	A1	976	965	0.989	100	1022
		5	B2	1291	1249	0.967	100	1023
CF3CN	Acetonitrile, trifluoro-	2	A1	1262	1227	0.972	101	1024
		3	A1	815	802	0.984	101	1025
		5	E	1259	1214	0.964	101	1026
		8	E	187	196	1.047	101	1027
C2H4S	Thiirane	2	A1	1548	1457	0.941	102	1028
		5	A1	650	627	0.966	102	1029
		11	B1	856	824	0.963	102	1030
		14	B2	1106	1051	0.950	102	1031
CH3CF3	Ethane, 1,1,1-trifluoro-	1	A1	3123	2974	0.952	103	1032
		3	A1	1324	1278	0.966	103	1033
		6	A2	251	225	0.895	103	1034
		8	E	1535	1450	0.945	103	1035
		11	E	536	540	1.007	103	1036
		12	E	363	365	1.006	103	1037
C4H2	Diacetylene	2	Σg	2263	2184	0.965	104	1038
		4	Σu	3514	3329	0.947	104	1039
		5	Σu	2088	2020	0.968	104	1040
		7	Πg	560	482	0.861	104	1041
		8	Πu	546	630	1.154	104	1042
C2N2	Cyanogen	1	Σg	2362	2330	0.986	105	1043
		3	Σu	2188	2158	0.986	105	1044
		4	Πg	550	503	0.914	105	1045
		5	Πu	249	234	0.941	105	1046
CH2CCH2	allene	1	A1	3185	3015	0.947	106	1047
		4	B1	897	865	0.964	106	1048
		7	B2	1471	1398	0.950	106	1049
		9	E	1047	999	0.954	106	1050
		10	E	873	841	0.964	106	1051
CH2CO	Ketene	1	A1	3242	3070	0.947	107	1052
		2	A1	2226	2152	0.967	107	1053
		4	A1	1175	1118	0.951	107	1054
		5	B1	590	588	0.997	107	1055
		7	B2	3338	3166	0.949	107	1056
		8	B2	1014	977	0.963	107	1057
OCS	Carbonyl sulfide	1	Σ	2102	2062	0.981	108	1058
		3	Π	503	520	1.035	108	1059
C5H12	Propane, 2,2-dimethyl-	3	A1	744	733	0.985	109	1060
		7	E	1119	999	0.893	109	1061
		8	E	338	335	0.991	109	1062
		15	T2	1569	1475	0.940	109	1063
		16	T2	1445	1372	0.949	109	1064
		17	T2	1314	1256	0.956	109	1065
		18	T2	957	925	0.967	109	1066
		19	T2	425	418	0.983	109	1067
C6H6	Fulvene	1	A1	3278	3088	0.942	110	1068
		2	A1	3256	3051	0.937	110	1069
		4	A1	1720	1632	0.949	110	1070
		5	A1	1555	1486	0.955	110	1071
		7	A1	1399	1342	0.959	110	1072
		8	A1	1125	1082	0.962	110	1073
		10	A1	922	894	0.970	110	1074
		11	A1	680	641	0.942	110	1075
		13	A2	781			110	1076
		16	B1	950	926	0.975	110	1077
		19	B1	634	613	0.967	110	1078
		22	B2	3272	3104	0.949	110	1079
		24	B2	1635	1550	0.948	110	1080
		25	B2	1366	1314	0.962	110	1081
		27	B2	1126	1077	0.956	110	1082
		28	B2	981	952	0.970	110	1083
		30	B2	340	350	1.028	110	1084
CH3CCCH3	2-Butyne	1	A1'	3074	2916	0.949	111	1085
		2	A1'	2352	2240	0.952	111	1086
		4	A1'	732	725	0.990	111	1087
		7	A2"	1460	1382	0.946	111	1088
		8	A2"	1191	1152	0.967	111	1089
		11	E'	1094	1054	0.963	111	1090
		14	E"	1532	1448	0.945	111	1091
		15	E"	1063	1029	0.968	111	1092
C3H6O	Oxetane	3	A1	1598	1473	0.922	112	1093
		5	A1	1413	1342	0.950	112	1094
		6	A1	1066	1134	1.064	112	1095
		8	A1	818	908	1.110	112	1096
		9	A2	3116	3000	0.963	112	1097
		11	A2	1183	1185	1.002	112	1098
		12	A2	859	986	1.148	112	1099
		14	B1	3115	2940	0.944	112	1100
		17	B1	784	836	1.066	112	1101
		20	B2	1568	1508	0.962	112	1102
		23	B2	1056	1228	1.163	112	1103
C3O2	Carbon suboxide	1	Σg	2247	2196	0.977	113	1104
		2	Σg	781	786	1.006	113	1105
		4	Σu	1624	1573	0.968	113	1106
		5	Πg	573	573	1.000	113	1107
		6	Πu	573	550	0.960	113	1108
ClCN	chlorocyanogen	1	Σ	2255	2216	0.983	114	1109
		2	Σ	747	744	0.996	114	1110
C5H10	2-Butene, 2-methyl-	2	A'	3174	2972	0.936	115	1111
		3	A'	3161	2972	0.940	115	1112
		5	A'	3069	2931	0.955	115	1113
		6	A'	3065	2908	0.949	115	1114
		8	A'	1767	1681	0.951	115	1115
		11	A'	1535	1453	0.947	115	1116
		25	A"	3117	2972	0.954	115	1117
		26	A"	3114	2972	0.955	115	1118
		28	A"	1541	1471	0.955	115	1119
		29	A"	1534	1471	0.959	115	1120
C5H6	1,3-Cyclopentadiene	3	A1	3063	2886	0.942	116	1121
		6	A1	1432	1365	0.953	116	1122
		8	A1	1033	994	0.962	116	1123
		9	A1	943	915	0.970	116	1124
		11	A2	1145	1100	0.961	116	1125
		12	A2	937	941	1.005	116	1126
		14	A2	517	516	0.999	116	1127
		15	B1	3094	2900	0.937	116	1128
		17	B1	941	891	0.946	116	1129
		20	B2	3267	3105	0.951	116	1130
		23	B2	1343	1292	0.962	116	1131
		26	B2	992	959	0.967	116	1132
CH3COF	Acetyl fluoride	1	A'	3226	3043	0.943	117	1133
		4	A'	1519	1440	0.948	117	1134
		7	A'	1034	1000	0.967	117	1135
		10	A'	412	420	1.020	117	1136
		13	A"	1096	1054	0.962	117	1137
		15	A"	137	123	0.896	117	1138
CH2CHCHClCH3	1-Butene, 3-chloro-	3	A	3192	3011	0.943	118	1139
		5	A	3167	2974	0.939	118	1140
		6	A	3143	2967	0.944	118	1141
		8	A	1730	1645	0.951	118	1142
		9	A	1543	1452	0.941	118	1143
		11	A	1494	1424	0.953	118	1144
		12	A	1456	1375	0.945	118	1145
		14	A	1341	1283	0.957	118	1146
		15	A	1299	1233	0.949	118	1147
		17	A	1134	1090	0.961	118	1148
		20	A	1001	966	0.965	118	1149
		23	A	728	708	0.972	118	1150
		26	A	327	319	0.976	118	1151
		28	A	286	283	0.990	118	1152
		29	A	262	245	0.937	118	1153
CH3CHCHCH3	2-Butene, (Z)-	3	A1	3072	2878	0.937	119	1154
		6	A1	1468	1397	0.952	119	1155
		8	A1	1050	986	0.939	119	1156
		9	A1	887	880	0.992	119	1157
		11	A2	3121	2988	0.958	119	1158
		12	A2	1532	1464	0.955	119	1159
		14	A2	1012	880	0.870	119	1160
		15	A2	392	396	1.010	119	1161
		17	B1	3121	2965	0.950	119	1162
		20	B1	706	673	0.954	119	1163
		23	B2	3159	2965	0.939	119	1164
		26	B2	1478	1420	0.961	119	1165
		28	B2	1182	1135	0.960	119	1166
		29	B2	1004	986	0.982	119	1167
CH2CCHCH3	1,2-Butadiene	1	A'	3181	3061	0.962	120	1168
		3	A'	3167	2965	0.936	120	1169
		4	A'	3075	2905	0.945	120	1170
		6	A'	1550	1453	0.937	120	1171
		9	A'	1398	1330	0.952	120	1172
		12	A'	896	876	0.978	120	1173
		15	A'	213	210	0.988	120	1174
		17	A"	3133	2965	0.946	120	1175
		18	A"	1534	1453	0.947	120	1176
		20	A"	1048	1011	0.964	120	1177
		21	A"	909	842	0.926	120	1178
		23	A"	348	322	0.927	120	1179
CH3F	Methyl fluoride	1	A1	3082	2930	0.951	121	1180
		2	A1	1548	1464	0.946	121	1181
		4	E	3165	3006	0.950	121	1182
CH3PH2	Methyl phosphine	2	A'	3097	2938	0.949	122	1183
		5	A'	1389	1238	0.891	122	1184
		7	A'	1031	977	0.948	122	1185
		8	A'	760	740	0.974	122	1186
		10	A"	3178	2992	0.941	122	1187
		11	A"	2453	2312	0.942	122	1188
		13	A"	1067	1017	0.953	122	1189
C5H8	1,2-Butadiene, 3-methyl-	1	A1	3176	2987	0.941	123	1190
		3	A1	3067	2916	0.951	123	1191
		4	A1	2077	1996	0.961	123	1192
		6	A1	1516	1438	0.949	123	1193
		7	A1	1459	1369	0.938	123	1194
		9	A1	1048	973	0.929	123	1195
		10	A1	746	726	0.973	123	1196
		12	A2	3120	2941	0.943	123	1197
		15	A2	624	617	0.989	123	1198
		18	B1	3122	2941	0.942	123	1199
		21	B1	1050	1004	0.956	123	1200
		26	B2	3063	2916	0.952	123	1201
		27	B2	1535	1470	0.957	123	1202
		29	B2	1242	1191	0.959	123	1203
		30	B2	991	968	0.977	123	1204
		32	B2	609	554	0.909	123	1205
		33	B2	184	187	1.014	123	1206
CH3NO3	Methyl nitrate	1	A'	3224	3008	0.933	124	1207
		4	A'	1545	1468	0.950	124	1208
		7	A'	1210	1176	0.972	124	1209
		10	A'	666	657	0.987	124	1210
		13	A"	3206	3008	0.938	124	1211
		15	A"	1191	1136	0.954	124	1212
		16	A"	756	758	1.003	124	1213
		18	A"	146			124	1214
C5H6S	Thiophene, 3-methyl-	2	A'	3285	3104	0.945	125	1215
		5	A'	3075	2923	0.950	125	1216
		7	A'	1546	1447	0.936	125	1217
		8	A'	1479	1407	0.951	125	1218
		10	A'	1438	1373	0.955	125	1219
		11	A'	1282	1234	0.963	125	1220
		13	A'	1129	1080	0.957	125	1221
		14	A'	1035	993	0.960	125	1222
		16	A'	879	857	0.975	125	1223
		17	A'	847	830	0.980	125	1224
		19	A'	549	542	0.988	125	1225
		22	A"	1534	1452	0.947	125	1226
		25	A"	771	762	0.989	125	1227
		28	A"	457	464	1.015	125	1228
		30	A"	111			125	1229
CH3CHCHCH3	2-Butene, (E)-	3	Ag	3066	2874	0.937	126	1230
		5	Ag	1542	1457	0.945	126	1231
		6	Ag	1463	1385	0.947	126	1232
		8	Ag	1194	1146	0.960	126	1233
		9	Ag	895	866	0.967	126	1234
		11	Au	3120	2960	0.949	126	1235
		12	Au	1530	1449	0.947	126	1236
		14	Au	1017	964	0.948	126	1237
		17	Bg	3120	2954	0.947	126	1238
		20	Bg	756	750	0.992	126	1239
		23	Bu	3149	2960	0.940	126	1240
		25	Bu	1549	1449	0.936	126	1241
		26	Bu	1461	1393	0.953	126	1242
		28	Bu	1102	1072	0.972	126	1243
		29	Bu	1010	987	0.977	126	1244
CH3SCH2CH3	Ethane, (methylthio)-	2	A'	3162	2957	0.935	127	1245
		3	A'	3089	2920	0.945	127	1246
		5	A'	3084	2830	0.918	127	1247
		8	A'	1533	1427	0.931	127	1248
		11	A'	1345	1262	0.938	127	1249
		14	A'	1000	968	0.968	127	1250
		16	A'	695	654	0.941	127	1251
		17	A'	351	353	1.005	127	1252
		19	A"	3172	2991	0.943	127	1253
		20	A"	3168	2957	0.933	127	1254
		22	A"	1544	1449	0.938	127	1255
		23	A"	1519	1435	0.945	127	1256
		25	A"	1084			127	1257
		28	A"	253			127	1258
CH3ONO	Methyl nitrite	3	A'	1644	1613	0.981	128	1259
		6	A'	1205	1239	1.028	128	1260
		8	A'	870	838	0.963	128	1261
		9	A'	678	627	0.925	128	1262
		11	A"	3184	2991	0.939	128	1263
		12	A"	1526	1438	0.943	128	1264
		14	A"	377			128	1265
		15	A"	195	186	0.954	128	1266
CH3SSCH3	Disulfide, dimethyl	1	A	3201	2990	0.934	129	1267
		3	A	3097	2913	0.941	129	1268
		4	A	1527	1426	0.934	129	1269
		6	A	1410	1311	0.930	129	1270
		7	A	1013	955	0.943	129	1271
		9	A	713	694	0.973	129	1272
		10	A	508	509	1.002	129	1273
		12	A	152	134	0.881	129	1274
		15	B	3185	2983	0.937	129	1275
		18	B	1507	1415	0.939	129	1276
		21	B	1003	949	0.946	129	1277
		23	B	262	274	1.045	129	1278
		24	B	165	134	0.813	129	1279
C6H10	2-Hexyne	1	A'	3154	2972	0.942	130	1280
		3	A'	3086	2931	0.950	130	1281
		4	A'	3074	2919	0.950	130	1282
		6	A'	3052	2880	0.944	130	1283
		7	A'	2343	2188	0.934	130	1284
		9	A'	1543	1447	0.938	130	1285
		10	A'	1532	1435	0.937	130	1286
		12	A'	1462	1390	0.951	130	1287
		15	A'	1337	1282	0.959	130	1288
		18	A'	1077	1036	0.962	130	1289
		21	A'	774	739	0.954	130	1290
		23	A'	332	359	1.080	130	1291
		24	A'	262	272	1.037	130	1292
		26	A"	3148	2972	0.944	130	1293
		27	A"	3141	2995	0.953	130	1294
		29	A"	3085	2937	0.952	130	1295
		30	A"	1550	1453	0.937	130	1296
		32	A"	1354	1394	1.030	130	1297
		35	A"	1077	1032	0.958	130	1298
		38	A"	332	392	1.179	130	1299
		41	A"	85	88	1.030	130	1300
C3H7N	Cyclopropylamine	3	A'	3189	3032	0.951	131	1301
		6	A'	1551	1456	0.939	131	1302
		8	A'	1269	1214	0.957	131	1303
		9	A'	1203	1168	0.971	131	1304
		11	A'	1039	1020	0.982	131	1305
		12	A'	887	989	1.115	131	1306
		14	A'	789	762	0.966	131	1307
		15	A'	415	408	0.983	131	1308
		17	A"	3269	3100	0.948	131	1309
		20	A"	1302	1104	0.848	131	1310
		23	A"	1097	940	0.857	131	1311
		26	A"	405	396	0.977	131	1312
C6H8	1,3,5-Hexatriene, (E)-	1	Ag	3281	3085	0.940	132	1313
		2	Ag	3195	3054	0.956	132	1314
		4	Ag	3176	2989	0.941	132	1315
		5	Ag	1722	1627	0.945	132	1316
		7	Ag	1466	1400	0.955	132	1317
		10	Ag	1243	1192	0.959	132	1318
		13	Ag	352	355	1.009	132	1319
		16	Au	919	901	0.980	132	1320
		19	Au	99	90	0.911	132	1321
		21	Bg	921	928	1.008	132	1322
		22	Bg	888	872	0.982	132	1323
		24	Bg	218	217	0.994	132	1324
		25	Bu	3281	3099	0.945	132	1325
		27	Bu	3187	3019	0.947	132	1326
		28	Bu	3175	2953	0.930	132	1327
		30	Bu	1501	1432	0.954	132	1328
		33	Bu	1178	1186	1.007	132	1329
		36	Bu	148	170	1.148	132	1330
C4H6	Cyclobutene	3	A1	1652	1570	0.950	133	1331
		6	A1	1157	1186	1.025	133	1332
		9	A2	3126	2955	0.945	133	1333
		11	A2	1063	1081	1.017	133	1334
		12	A2	931	850	0.913	133	1335
		14	B1	3140	2955	0.941	133	1336
		15	B1	1125	1074	0.955	133	1337
		17	B1	659	635	0.964	133	1338
		18	B2	3220	3047	0.946	133	1339
		20	B2	1520	1427	0.939	133	1340
		21	B2	1353	1294	0.957	133	1341
		23	B2	922	888	0.963	133	1342
H2CS	Thioformaldehyde	1	A1	3131	2971	0.949	134	1343
		3	A1	1086	1059	0.976	134	1344
		4	B1	1039	990	0.953	134	1345
		6	B2	1035	991	0.957	134	1346
CH3SiH3	methyl silane	2	A1	2275	2166	0.952	135	1347
		3	A1	1357	1260	0.929	135	1348
		5	A1	701	700	0.998	135	1349
		9	E	1516	1403	0.925	135	1350
		12	E	528	540	1.023	135	1351
C4N2	2-Butynedinitrile	1	Σg	2330	2290	0.983	136	1352
		3	Σg	616	692	1.123	136	1353
		4	Σu	2276	2241	0.984	136	1354
		6	Πg	542	504	0.930	136	1355
		9	Πu	119	107	0.901	136	1356
BeO	beryllium oxide	1	Σ	1448	1457	1.006	137	1357
LiOH	lithium hydroxide	1	Σ	3947	3688	0.934	138	1358
		3	Π	253	257	1.013	138	1359
H2	Hydrogen diatomic	1	Σg	4495	4401	0.979	139	1360
Si2H6	disilane	2	A1g	950	909	0.957	140	1361
		5	A2u	2263	2154	0.952	140	1362
		9	Eg	651	625	0.960	140	1363
		10	Eu	2285	2179	0.953	140	1364
		12	Eu	385	379	0.985	140	1365
CCl2	dichloromethylene	1	A1	730	730	0.999	141	1366
C5H10S	2H-Thiopyran, tetrahydro-	1	A'	3145	2948	0.937	142	1367
		2	A'	3121	2929	0.939	142	1368
		4	A'	3079	2904	0.943	142	1369
		7	A'	1545	1451	0.939	142	1370
		10	A'	1420	1348	0.950	142	1371
		13	A'	1274	1215	0.954	142	1372
		15	A'	1048	965	0.921	142	1373
		16	A'	1002	897	0.895	142	1374
		18	A'	836	813	0.973	142	1375
		19	A'	670	656	0.980	142	1376
		21	A'	364	359	0.987	142	1377
		22	A'	349	344	0.986	142	1378
		24	A"	3146	2948	0.937	142	1379
		27	A"	3067	2878	0.938	142	1380
		30	A"	1424	1338	0.940	142	1381
		33	A"	1318	1259	0.955	142	1382
		35	A"	1129	1090	0.966	142	1383
		36	A"	1112	1013	0.911	142	1384
		38	A"	934	905	0.969	142	1385
		39	A"	819	791	0.966	142	1386
		41	A"	403	398	0.987	142	1387
		42	A"	239	242	1.013	142	1388
C3H5	Allyl radical	1	A1	3300	3114	0.944	143	1389
		4	A1	1563	1488	0.952	143	1390
		6	A1	1060	1066	1.006	143	1391
		7	A1	431	427	0.991	143	1392
		9	A2	565	549	0.972	143	1393
		12	B1	542	518	0.956	143	1394
		15	B2	1543	1463	0.948	143	1395
C5H8	1,3-Pentadiene, (E)-	1	A'	3280	3090	0.942	144	1396
		2	A'	3194	3015	0.944	144	1397
		4	A'	3175	3015	0.949	144	1398
		7	A'	3065	2919	0.952	144	1399
		10	A'	1542	1433	0.929	144	1400
		13	A'	1360	1316	0.967	144	1401
		15	A'	1324	1280	0.967	144	1402
		16	A'	1233	1166	0.946	144	1403
		18	A'	1008	985	0.977	144	1404
		19	A'	927	862	0.930	144	1405
		21	A'	456	418	0.916	144	1406
		22	A'	198	212	1.071	144	1407
		24	A"	1528	1453	0.951	144	1408
		25	A"	1087	1017	0.935	144	1409
		27	A"	992	912	0.919	144	1410
		30	A"	649	615	0.948	144	1411
CH2NH	Methanimine	2	A'	3194	3024	0.947	145	1412
		3	A'	3086	2914	0.944	145	1413
		5	A'	1524	1452	0.953	145	1414
		6	A'	1402	1344	0.959	145	1415
		8	A"	1184	1127	0.952	145	1416
CF2	Difluoromethylene	3	B2	1157	1114	0.963	146	1417
CF3	Trifluoromethyl radical	1	A1	1107	1089	0.984	147	1418
C4H9N	Cyclobutylamine	2	A'	3181	2975	0.935	148	1419
		5	A'	3099	2905	0.937	148	1420
		8	A'	1552	1467	0.945	148	1421
		11	A'	1325	1291	0.974	148	1422
		13	A'	1186	1137	0.959	148	1423
		14	A'	1109	1120	1.010	148	1424
		16	A'	912	965	1.058	148	1425
		17	A'	897	788	0.879	148	1426
		19	A'	682	606	0.888	148	1427
		20	A'	410	448	1.094	148	1428
		22	A"	3570	3411	0.956	148	1429
		25	A"	1517	1452	0.957	148	1430
		28	A"	1289	1168	0.906	148	1431
		31	A"	1055	925	0.877	148	1432
		34	A"	787	788	1.001	148	1433
		36	A"	291	240	0.824	148	1434
SF6	Sulfur Hexafluoride	1	A1g	743	774	1.041	149	1435
HCO	Formyl radical	2	A'	1907	1868	0.979	150	1436
ClNO	Nitrosyl chloride	2	A'	601	596	0.991	151	1437
		3	A'	325	332	1.021	151	1438
C3H4	cyclopropene	2	A1	3096	2909	0.940	152	1439
		5	A1	1191	1110	0.932	152	1440
		8	A2	850	820	0.965	152	1441
		11	B1	594	569	0.958	152	1442
		13	B2	1098	1043	0.950	152	1443
		14	B2	1059	1011	0.954	152	1444
C4H8O	Cyclobutanol	2	A'	3171	2993	0.944	153	1445
		5	A'	3112	2943	0.946	153	1446
		7	A'	1561	1469	0.941	153	1447
		8	A'	1537	1450	0.943	153	1448
		10	A'	1364	1278	0.937	153	1449
		11	A'	1296	1241	0.957	153	1450
		13	A'	1165	1097	0.941	153	1451
		14	A'	1109	1071	0.966	153	1452
		16	A'	925	825	0.891	153	1453
		19	A'	464	457	0.984	153	1454
		22	A"	3082	2964	0.962	153	1455
		25	A"	1283	1199	0.935	153	1456
		27	A"	1212	1029	0.849	153	1457
		28	A"	1062	958	0.902	153	1458
		30	A"	937	902	0.963	153	1459
		31	A"	805	781	0.970	153	1460
		33	A"	317	243	0.768	153	1461
C3H3	Propargyl radical	1	A1	3514	3322	0.945	154	1462
		7	B1	441	490	1.111	154	1463
NF2	Difluoroamino radical	2	A1	566	573	1.012	155	1464
CCl	carbon monochloride	1	Σ	858	877	1.022	156	1465
SiH2Cl2	dichlorosilane	2	A1	979	954	0.975	157	1466
		5	A2	729	710	0.974	157	1467
		8	B2	910	876	0.963	157	1468
CHOCHCHCH3	2-Butenal	2	A'	3177	2995	0.943	158	1469
		3	A'	3162	2963	0.937	158	1470
		5	A'	2933	2805	0.956	158	1471
		6	A'	1780	1720	0.966	158	1472
		8	A'	1533	1455	0.949	158	1473
		11	A'	1353	1304	0.964	158	1474
		14	A'	1116	1074	0.963	158	1475
		17	A'	464	464	1.001	158	1476
		19	A"	3131	2980	0.952	158	1477
		20	A"	1527	1455	0.953	158	1478
		22	A"	1039	973	0.937	158	1479
		23	A"	1013	928	0.916	158	1480
		25	A"	295	295	0.999	158	1481
		26	A"	201	173	0.861	158	1482
C4H5N	Cyclopropanecarbonitrile	1	A'	3292	3120	0.948	159	1483
		3	A'	3198	3044	0.952	159	1484
		4	A'	2298	2264	0.985	159	1485
		6	A'	1415	1344	0.950	159	1486
		7	A'	1244	1195	0.961	159	1487
		9	A'	1101	1049	0.953	159	1488
		12	A'	770	736	0.956	159	1489
		15	A"	3280	3094	0.943	159	1490
		18	A"	1230	1180	0.959	159	1491
		20	A"	1114	1088	0.977	159	1492
		21	A"	927	880	0.950	159	1493
		23	A"	549	543	0.990	159	1494
		24	A"	217	222	1.024	159	1495
C4H6	Methylenecyclopropane	2	A1	3159	3002	0.950	160	1496
		5	A1	1487	1410	0.948	160	1497
		8	A1	757	723	0.955	160	1498
		11	A2	981	937	0.955	160	1499
		13	B1	3243	3071	0.947	160	1500
		14	B1	1123	1072	0.955	160	1501
		16	B1	773	748	0.968	160	1502
		17	B1	288	360	1.249	160	1503
		19	B2	3158	2999	0.950	160	1504
		20	B2	1497	1353	0.904	160	1505
		22	B2	1098	1125	1.025	160	1506
C5H12S	Propane, 2-methyl-2-(methylthio)-	1	A'	3184	2967	0.932	161	1507
		2	A'	3168	2967	0.937	161	1508
		4	A'	3144	2967	0.944	161	1509
		7	A'	3073	2875	0.936	161	1510
		10	A'	1539	1445	0.939	161	1511
		13	A'	1447	1364	0.943	161	1512
		15	A'	1277	1210	0.947	161	1513
		16	A'	1232	1161	0.942	161	1514
		18	A'	1005			161	1515
		19	A'	965	932	0.966	161	1516
		21	A'	739	722	0.976	161	1517
		22	A'	594	588	0.990	161	1518
		24	A'	370	367	0.992	161	1519
		27	A'	226	226	1.000	161	1520
		30	A"	3162	2967	0.938	161	1521
		33	A"	1554	1460	0.939	161	1522
		35	A"	1529	1445	0.945	161	1523
		36	A"	1517	1435	0.946	161	1524
		38	A"	1273	1181	0.927	161	1525
		39	A"	1069	1026	0.959	161	1526
		41	A"	992	952	0.959	161	1527
		42	A"	958	932	0.973	161	1528
		44	A"	312	305	0.979	161	1529
		45	A"	282			161	1530
		47	A"	177			161	1531
HCP	HCP	1	Σ	3400	3217	0.946	162	1532
		3	Π	717	674	0.940	162	1533
HNC	hydrogen isocyanide	1	Σ	3851	3653	0.948	163	1534
		2	Σ	2074	2029	0.978	163	1535
SO2	Sulfur dioxide	2	A1	492	518	1.053	164	1536
		3	B2	1297	1362	1.050	164	1537
SO3	Sulfur trioxide	2	A2"	452	498	1.102	165	1538
		4	E'	494	530	1.073	165	1539
AlCl3	Aluminum trichloride	1	A1'	386	375	0.971	166	1540
		2	A2"	203	183	0.903	166	1541
		4	E'	150	150	1.002	166	1542
LiCl	lithium chloride	1	Σ	635	643	1.012	167	1543
C2Cl2	dichloroacetylene	3	Σu	1004	988	0.984	168	1544
		5	Πu	173	172	0.993	168	1545
LiH	Lithium Hydride	1	Σ	1402	1405	1.003	169	1546
ClFO3	Perchloryl fluoride	1	A1	996	1061	1.065	170	1547
		3	A1	488	549	1.126	170	1548
		5	E	525	589	1.121	170	1549
SiO2	silicon dioxide	3	Πu	259	273	1.053	171	1550
BF3	Borane, trifluoro-	2	A2"	691	691	1.000	172	1551
		4	E'	481	480	0.998	172	1552
HCl	Hydrogen chloride	1	Σ	2990	2991	1.000	173	1553
NaCl	Sodium Chloride	1	Σ	366	365	0.996	174	1554
PF5	Phosphorus pentafluoride	1	A1'	794	816	1.028	175	1555
		3	A2"	1010	947	0.938	175	1556
		4	A2"	549	575	1.047	175	1557
		7	E'	177	174	0.983	175	1558
H2SO4	Sulfuric acid	3	A	1186	1136	0.958	176	1559
		5	A	518	548	1.057	176	1560
		6	A	417	422	1.012	176	1561
		8	A	230	224	0.976	176	1562
		9	B	3707	3567	0.962	176	1563
		11	B	1199	1157	0.965	176	1564
		12	B	860	882	1.025	176	1565
		14	B	470	506	1.076	176	1566
		15	B	305	288	0.942	176	1567
MgH2	magnesium dihydride	2	Σu	1640	1572	0.958	177	1568
		3	Πu	455	440	0.966	177	1569
HNO3	Nitric acid	1	A'	3677	3550	0.966	178	1570
		4	A'	1341	1325	0.988	178	1571
		7	A'	578	579	1.002	178	1572
PCl3	Phosphorus trichloride	3	E	498	482	0.968	179	1573
		4	E	183	198	1.083	179	1574
H2O2	Hydrogen peroxide	2	A	1472	1402	0.952	180	1575
		5	B	3741	3608	0.964	180	1576
Cl2	Chlorine diatomic	1	Σg	530	560	1.057	181	1577
HNO2	Nitrous acid	2	A'	1737	1700	0.979	182	1578
		5	A'	616	596	0.966	182	1579
H2S	Hydrogen sulfide	1	A1	2747	2615	0.952	183	1580
		2	A1	1268	1183	0.933	183	1581
F2O	Difluorine monoxide	2	A1	466	461	0.990	184	1582
		3	B2	903	831	0.920	184	1583
NF3	Nitrogen trifluoride	2	A1	647	647	1.000	185	1584
		3	E	943	907	0.962	185	1585
		4	E	485	492	1.014	185	1586
PF3	Phosphorus trifluoride	3	E	889	860	0.968	186	1587
		4	E	322	344	1.070	186	1588
AlF3	Aluminum trifluoride	1	A1'	709	690	0.973	187	1589
		2	A2"	297	297	0.999	187	1590
		4	E'	260	263	1.011	187	1591
AlH3	aluminum trihydride	1	A1'	1962	1900	0.968	188	1592
		3	E'	1974	1883	0.954	188	1593
BeH2	beryllium dihydride	2	Σu	2300	2159	0.939	189	1594
HSO3F	Fluorosulfonic acid	1	A	3702	3602	0.973	190	1595
		4	A	1197	1150	0.960	190	1596
		6	A	803	823	1.025	190	1597
		7	A	517	562	1.086	190	1598
		9	A	485	518	1.067	190	1599
		10	A	394	409	1.038	190	1600
		12	A	262	266	1.014	190	1601
LiF	lithium fluoride	1	Σ	1010	911	0.901	191	1602
C4H5N	Cyclopropanecarbonitrile	17	A"	1514	1442	0.953	192	1603
C4H6	Methylenecyclopropane	1	A1	3182	3010	0.946	193	1604
		4	A1	1531	1437	0.939	193	1605
		7	A1	1070	1002	0.937	193	1606
		10	A2	1196	1144	0.957	193	1607
		18	B2	3264	3086	0.946	193	1608
		21	B2	1168	1174	1.005	193	1609
		24	B2	356	290	0.814	193	1610
C5H12S	Propane, 2-methyl-2-(methylthio)-	3	A'	3151	2967	0.942	194	1611
		6	A'	3079	2875	0.934	194	1612
		9	A'	1552	1460	0.940	194	1613
		12	A'	1475	1391	0.943	194	1614
		20	A'	837	815	0.974	194	1615
		23	A'	427	419	0.982	194	1616
		26	A'	281			194	1617
		29	A"	3166	2967	0.937	194	1618
		32	A"	3070	2875	0.936	194	1619
		43	A"	408	403	0.988	194	1620
		46	A"	241			194	1621
HCP	HCP	2	Σ	1295	1278	0.987	195	1622
SO3	Sulfur trioxide	1	A1'	998	1065	1.067	196	1623
AlCl3	Aluminum trichloride	3	E'	630	595	0.945	197	1624
C2Cl2	dichloroacetylene	2	Σg	480	477	0.995	198	1625
ClFO3	Perchloryl fluoride	2	A1	708	715	1.009	199	1626
		6	E	347	405	1.166	199	1627
SiO2	silicon dioxide	2	Σu	1431	1416	0.990	200	1628
BF3	Borane, trifluoro-	1	A1'	891	888	0.997	201	1629
NaH	sodium hydride	1	Σ	1188	1172	0.987	202	1630
PF5	Phosphorus pentafluoride	6	E'	510	533	1.045	203	1631
HF	Hydrogen fluoride	1	Σ	4017	4138	1.030	204	1632
H2SO4	Sulfuric acid	2	A	1194	1216	1.018	205	1633
		13	B	516	558	1.081	205	1634
NaF	sodium fluoride	1	Σ	573	536	0.934	206	1635
HNO3	Nitric acid	3	A'	1360	1331	0.979	207	1636
		6	A'	648	647	0.999	207	1637
		9	A"	504	456	0.905	207	1638
PCl3	Phosphorus trichloride	2	A1	257	252	0.979	208	1639
H2O2	Hydrogen peroxide	3	A	939	877	0.934	209	1640
		6	B	1329	1266	0.953	209	1641
HNO2	Nitrous acid	1	A'	3710	3591	0.968	210	1642
		4	A'	854	790	0.925	210	1643
PF3	Phosphorus trifluoride	2	A1	461	487	1.057	211	1644
SiF4	Silicon tetrafluoride	2	E	258	268	1.039	212	1645
AlH3	aluminum trihydride	2	A2"	718	698	0.971	213	1646
		4	E'	800	783	0.979	213	1647
HSO3F	Fluorosulfonic acid	3	A	1212	1243	1.026	214	1648
		11	A	347	390	1.125	214	1649
H2CO	Formaldehyde	3	A1	1576	1500	0.952	215	1650
		6	B2	1289	1249	0.969	215	1651
C3H4O2	β–Propiolactone	3	A'	1933	1882	0.974	216	1652
		6	A'	1372	1319	0.961	216	1653
		14	A"	3206	3028	0.945	216	1654
		17	A"	1175	1139	0.969	216	1655
		20	A"	520	490	0.942	216	1656
CH3CH2OH	Ethanol	2	A'	3169	2984	0.942	217	1657
		5	A'	1583	1490	0.941	217	1658
		8	A'	1446	1371	0.949	217	1659
		11	A'	1061	1028	0.969	217	1660
		19	A"	840	812	0.967	217	1661
HCOOH	Formic acid	2	A'	3137	2943	0.938	218	1662
		5	A'	1335	1229	0.920	218	1663
CH3COOH	Acetic acid	3	A'	3107	2944	0.948	219	1664
		6	A'	1454	1382	0.950	219	1665
		9	A'	1024	989	0.966	219	1666
		17	A"	550	534	0.970	219	1667
CH3OH	Methyl alcohol	1	A'	3785	3681	0.972	220	1668
		4	A'	1563	1477	0.945	220	1669
		7	A'	1106	1060	0.958	220	1670
CH3COCH3	Acetone	2	A1	3085	2937	0.952	221	1671
		10	A2	1515	1426	0.941	221	1672
		13	B1	3149	2972	0.944	221	1673
		16	B1	489	484	0.990	221	1674
		19	B2	3079	2937	0.954	221	1675
		22	B2	1266	1216	0.960	221	1676
		2	A'	3134	2937	0.937	221	1677
		10	A'	804	1426	1.774	221	1678
		13	A'	193	2972	15.394	221	1679
		16	A"	3033	484	0.160	221	1680
		19	A"	1423	2937	2.063	221	1681
		22	A"	983	1216	1.237	221	1682
CHCl3	Chloroform	3	A1	376	366	0.974	222	1683
		5	E	775	774	0.999	222	1684
C2H6O2S	Dimethyl sulfone	4	A1	1407	1337	0.950	223	1685
		7	A1	683	703	1.029	223	1686
		10	A2	3217	3024	0.940	223	1687
		13	A2	284	326	1.148	223	1688
		16	B1	1512	1428	0.944	223	1689
		24	B2	1389	1322	0.952	223	1690
		27	B2	443	465	1.050	223	1691
C6H6	Benzene	1	A1g	3239	3062	0.945	224	1692
		4	A2u	694	673	0.970	224	1693
		7	B2g	971	995	1.025	224	1694
		16	E2g	1665	1596	0.958	224	1695
		19	E2u	951	975	1.025	224	1696
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3112	2951	0.948	225	1697
		8	E	1528	1457	0.953	225	1698
		11	E	352	351	0.998	225	1699
C2H6	Ethane	1	A1g	3083	2896	0.939	226	1700
		8	Eg	1553	1468	0.945	226	1701
		11	Eu	1559	1460	0.937	226	1702
CH3Cl	Methyl chloride	1	A1	3128	2966	0.948	227	1703
		4	E	3232	3042	0.941	227	1704
CH3NH2	methyl amine	3	A'	3017	2820	0.935	228	1705
		6	A'	1505	1430	0.950	228	1706
		9	A'	896	780	0.870	228	1707
		12	A"	1569	1485	0.946	228	1708
CH3SH	Methanethiol	2	A'	3108	2931	0.943	229	1709
		5	A'	1422	1335	0.939	229	1710
		8	A'	727	708	0.974	229	1711
C3H8	Propane	5	A1	1542	1462	0.948	230	1712
		8	A1	895	869	0.971	230	1713
		11	A2	1541	1451	0.942	230	1714
		14	A2	227	216	0.953	230	1715
		17	B1	1559	1472	0.944	230	1716
		20	B1	280	268	0.957	230	1717
CH3CCH	propyne	2	A1	3081	2918	0.947	231	1718
		5	A1	955	931	0.975	231	1719
		7	E	1531	1452	0.949	231	1720
		10	E	315	328	1.043	231	1721
CH3CH2Cl	Ethyl chloride	2	A'	3138	2946	0.939	232	1722
		10	A'	685	677	0.988	232	1723
		13	A"	3179	2986	0.939	232	1724
		16	A"	1114	974	0.874	232	1725
CH2CHCl	Ethene, chloro-	2	A'	3269	3086	0.944	233	1726
		5	A'	1441	1368	0.950	233	1727
		8	A'	729	720	0.987	233	1728
		11	A"	919	896	0.975	233	1729
CH2CHF	Ethene, fluoro-	8	A'	958	929	0.970	234	1730
		11	A"	871	863	0.990	234	1731
CH3CH2NH2	Ethylamine	3	A'	3084	2840	0.921	235	1732
		11	A'	1090	1086	0.997	235	1733
		14	A'	407	403	0.991	235	1734
		17	A"	3119	2906	0.932	235	1735
		20	A"	1305	1293	0.990	235	1736
		23	A"	313	259	0.827	235	1737
CH3CN	Acetonitrile	3	A1	1458	1385	0.950	236	1738
		7	E	1089	1041	0.956	236	1739
CH3CHO	Acetaldehyde	5	A'	1511	1433	0.948	237	1740
		8	A'	1153	1114	0.966	237	1741
		11	A"	3143	2964	0.943	237	1742
		14	A"	790	764	0.967	237	1743
CH3CH2SH	ethanethiol	1	A'	3164	2966	0.937	238	1744
		4	A'	2728	2580	0.946	238	1745
		7	A'	1463	1385	0.947	238	1746
		15	A"	3155	2930	0.929	238	1747
		18	A"	1082	1049	0.969	238	1748
CH2Cl2	Methylene chloride	1	A1	3175	2999	0.945	239	1749
CH2F2	Methane, difluoro-	6	B1	3180	3014	0.948	240	1750
		9	B2	1145	1090	0.952	240	1751
CHONH2	formamide	6	A'	1446	1390	0.961	241	1752
		9	A'	565	581	1.028	241	1753
		12	A"	77i	289	-3.728	241	1754
HNCO	Isocyanic acid	1	A'	3709	3538	0.954	242	1755
		4	A'	803	777	0.967	242	1756
CS2	Carbon disulfide	3	Πu	400	397	0.994	243	1757
CH3SCH3	Dimethyl sulfide	1	A1	3187	2998	0.941	244	1758
		4	A1	1428	1331	0.932	244	1759
		7	A1	267	282	1.058	244	1760
		15	B1	187	182	0.973	244	1761
		18	B2	1531	1444	0.943	244	1762
		21	B2	765	743	0.971	244	1763
C3H6	Cyclopropane	4	A1"	1183	1126	0.952	245	1764
		7	A2"	878	854	0.973	245	1765
		9	E'	1519	1438	0.947	245	1766
		12	E"	3259	3082	0.946	245	1767
C2H4O	Ethylene oxide	2	A1	1588	1498	0.943	246	1768
		5	A1	908	877	0.966	246	1769
CH3CH(CH3)CH3	Isobutane	1	A1	3144	2962	0.942	247	1770
		4	A1	1564	1477	0.945	247	1771
		12	A2	218	198	0.907	247	1772
		14	E	3135	2962	0.945	247	1773
		17	E	1539	1475	0.958	247	1774
		24	E	266			247	1775
CH3CHClCH3	Propane, 2-chloro-	1	A'	3185	3005	0.943	248	1776
		4	A'	3088	2878	0.932	248	1777
		7	A'	1468	1390	0.947	248	1778
		10	A'	1113	1065	0.957	248	1779
		13	A'	429	418	0.974	248	1780
		21	A"	1453	1377	0.948	248	1781
		24	A"	977	972	0.995	248	1782
		27	A"	250	276	1.105	248	1783
CH2CCl2	Ethene, 1,1-dichloro-	2	A1	1688	1627	0.964	249	1784
		5	A1	305	299	0.979	249	1785
		8	B1	473	460	0.973	249	1786
		11	B2	801	800	0.999	249	1787
CH3COCl	Acetyl Chloride	2	A'	3106	2948	0.949	250	1788
		10	A'	347	348	1.003	250	1789
		13	A"	1074	1032	0.961	250	1790
CH3CHF2	Ethane, 1,1-difluoro-	2	A'	3130	2975	0.951	251	1791
		5	A'	1483	1413	0.953	251	1792
		8	A'	1169	1140	0.975	251	1793
		11	A'	465	468	1.007	251	1794
CH2CF2	Ethene, 1,1-difluoro-	3	A1	1445	1360	0.941	252	1795
		6	A2	733	714	0.975	252	1796
CCl2O	Phosgene	5	B2	853	849	0.995	253	1797
N(CH3)3	Trimethylamine	4	A1	1527	1444	0.946	254	1798
		7	A1	367	367	0.999	254	1799
		10	A2	1092	1046	0.958	254	1800
		14	E	2964	2776	0.936	254	1801
		18	E	1338	1275	0.953	254	1802
		21	E	430	424	0.985	254	1803
CFCl3	Trichloromonofluoromethane	2	A1	534	535	1.001	255	1804
		6	E	250	241	0.964	255	1805
CF3Cl	Methane, chlorotrifluoro-	2	A1	783	781	0.998	256	1806
		6	E	346	350	1.011	256	1807
C2F6	hexafluoroethane	2	A1g	809	809	0.999	257	1808
		5	A2u	1141	1117	0.979	257	1809
		10	Eu	1289	1251	0.970	257	1810
C5H8	1,3-Butadiene, 2-methyl-	5	A'	3183	3000	0.942	258	1811
		8	A'	1730	1638	0.947	258	1812
		11	A'	1500	1420	0.947	258	1813
		14	A'	1361	1313	0.965	258	1814
		17	A'	1032	1012	0.980	258	1815
		25	A"	1097	1034	0.942	258	1816
		28	A"	918	907	0.988	258	1817
		31	A"	403	290	0.719	258	1818
CHOCH(CH3)CH3	Propanal, 2-methyl-	3	A'	3110	2940	0.945	259	1819
		11	A'	1346	1329	0.987	259	1820
		14	A'	943	922	0.978	259	1821
		17	A'	356	395	1.108	259	1822
		20	A"	3161	2990	0.946	259	1823
		23	A"	1541	1467	0.952	259	1824
		26	A"	1380	1290	0.935	259	1825
CH2ClCHClCH3	Propane, 1,2-dichloro-	3	A	3180	2991	0.940	260	1826
		6	A	3099	2908	0.938	260	1827
		9	A	1527	1446	0.947	260	1828
		12	A	1359	1286	0.946	260	1829
		15	A	1171	1120	0.956	260	1830
		23	A	358	358	1.001	260	1831
		26	A	211	203	0.964	260	1832
CH3COCH2CH3	2-Butanone	1	A'	3201	2983	0.932	261	1833
		4	A'	3083	2910	0.944	261	1834
		7	A'	1549	1460	0.943	261	1835
		10	A'	1461	1373	0.940	261	1836
		13	A'	1218	1182	0.971	261	1837
		21	A"	3181	2983	0.938	261	1838
		24	A"	1545	1460	0.945	261	1839
		27	A"	1159	1108	0.956	261	1840
		30	A"	476	460	0.967	261	1841
		33	A"	19	87	4.659	261	1842
CHClCCl2	Trichloroethylene	4	A'	954	931	0.976	262	1843
		7	A'	393	384	0.978	262	1844
		10	A"	813	780	0.960	262	1845
CH3COOCH3	methyl acetate	1	A'	3221	3035	0.942	263	1846
		9	A'	1442	1375	0.954	263	1847
		12	A'	1098	1060	0.966	263	1848
		15	A'	649	639	0.985	263	1849
		18	A"	3190	3005	0.942	263	1850
		21	A"	1525	1430	0.937	263	1851
C6H5CHO	benzaldehyde	2	A'	3238	3081	0.951	264	1852
		5	A'	3204	3034	0.947	264	1853
		8	A'	1669	1614	0.967	264	1854
		11	A'	1510	1460	0.967	264	1855
		14	A'	1358	1276	0.940	264	1856
		22	A'	663	649	0.978	264	1857
		25	A'	223	224	1.006	264	1858
		28	A"	963	978	1.016	264	1859
		31	A"	753	740	0.982	264	1860
		34	A"	415	400	0.964	264	1861
CH2CHCHCH2	1,3-Butadiene	2	Ag	3196	3003	0.940	265	1862
		5	Ag	1511	1438	0.952	265	1863
		8	Ag	915	894	0.977	265	1864
		16	Bg	781	770	0.986	265	1865
		19	Bu	3188	2984	0.936	265	1866
		22	Bu	1343	1294	0.964	265	1867
CHCCH2CH3	1-Butyne	3	A'	3092			266	1868
		6	A'	1555	1470	0.945	266	1869
		9	A'	1388	1322	0.953	266	1870
		12	A'	862	840	0.974	266	1871
		15	A'	196	197	1.001	266	1872
		23	A"	351	344	0.979	266	1873
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3152	2957	0.938	267	1874
		9	Au	797	773	0.970	267	1875
		12	Bg	1332	1264	0.949	267	1876
		15	Bu	1540	1461	0.949	267	1877
		18	Bu	219	222	1.014	267	1878
C3H3N	acrylonitrile	2	A'	3233	3078	0.952	268	1879
		5	A'	1699	1615	0.951	268	1880
		8	A'	1128	1096	0.971	268	1881
		11	A'	236	242	1.027	268	1882
		14	A"	709	683	0.964	268	1883
C3H6O	2-Propen-1-ol	2	A	3276	3102	0.947	269	1884
		10	A	1458	1384	0.949	269	1885
		13	A	1262	1191	0.944	269	1886
		16	A	1042	1038	0.996	269	1887
		19	A	936	885	0.946	269	1888
		22	A	334	377	1.129	269	1889
C2H2O2	Ethanedial	1	Ag	3023	2843	0.941	270	1890
		4	Ag	1095	1065	0.973	270	1891
		7	Au	149	127	0.854	270	1892
		10	Bu	1784	1732	0.971	270	1893
CH3OCHO	methyl formate	3	A'	3112	2943	0.946	271	1894
		6	A'	1505	1445	0.960	271	1895
		9	A'	1209	1166	0.964	271	1896
		17	A"	350	332	0.948	271	1897
C6H5Cl	chlorobenzene	3	A1	3218	3031	0.942	272	1898
		11	A1	420	417	0.993	272	1899
		14	A2	415	403	0.972	272	1900
		17	B1	748	741	0.990	272	1901
		20	B1	190	198	1.042	272	1902
		23	B2	1654	1598	0.966	272	1903
		26	B2	1348	1271	0.942	272	1904
C5H12	Pentane	3	A1	3066	2866	0.935	273	1905
		6	A1	1548	1463	0.945	273	1906
		9	A1	1404	1346	0.958	273	1907
		17	A2	1551	1462	0.943	273	1908
		20	A2	1016	993	0.977	273	1909
		23	A2	113	131	1.162	273	1910
		26	B1	3076	2930	0.952	273	1911
		29	B1	1243	1170	0.941	273	1912
		37	B2	1557	1476	0.948	273	1913
		40	B2	1445	1379	0.955	273	1914
		43	B2	1065	1024	0.962	273	1915
CH3CH2CH2CN	Butanenitrile	1	A'	3163	2977	0.941	274	1916
		4	A'	3081	2883	0.936	274	1917
		12	A'	1139	1100	0.965	274	1918
		15	A'	897	842	0.939	274	1919
		18	A'	166			274	1920
		21	A"	3121	2950	0.945	274	1921
		24	A"	1292	1234	0.955	274	1922
		27	A"	760	764	1.005	274	1923
C3H2N2	Malononitrile	8	A2	366	367	1.004	275	1924
		11	B1	338	337	0.997	275	1925
		14	B2	997	982	0.985	275	1926
C4H5N	Pyrrole	1	A1	3692	3531	0.956	276	1927
		4	A1	1531	1472	0.961	276	1928
		7	A1	1117	1075	0.962	276	1929
		10	A2	846	864	1.022	276	1930
		18	B2	3279	3119	0.951	276	1931
		21	B2	1333	1288	0.967	276	1932
		24	B2	881	866	0.983	276	1933
C4H8O	Furan, tetrahydro-	3	A	3094	2913	0.941	277	1934
		6	A	1546	1462	0.946	277	1935
		9	A	1285	1227	0.955	277	1936
		12	A	1057	1029	0.974	277	1937
		20	B	3096	2912	0.941	277	1938
		23	B	1536	1450	0.943	277	1939
		26	B	1286	1244	0.967	277	1940
		29	B	989	955	0.966	277	1941
		32	B	586	591	1.009	277	1942
C4H4O	Furan	1	A1	3335	3161	0.948	278	1943
		4	A1	1443	1384	0.959	278	1944
		7	A1	1032	995	0.965	278	1945
		15	B2	3329	3154	0.947	278	1946
		18	B2	1309	1267	0.968	278	1947
		21	B2	893	873	0.978	278	1948
C4H4S	Thiophene	2	A1	3261	3098	0.950	279	1949
		5	A1	1128	1083	0.960	279	1950
		8	A1	619	608	0.982	279	1951
		11	A2	567	567	1.000	279	1952
		19	B2	1130	1085	0.960	279	1953
C6H14	Hexane	1	Ag	3149	2966	0.942	280	1954
		4	Ag	3046	2852	0.936	280	1955
		7	Ag	1536	1440	0.938	280	1956
		10	Ag	1372	1305	0.951	280	1957
		13	Ag	1039	1007	0.970	280	1958
		21	Au	1367	1303	0.953	280	1959
		24	Au	825	824	0.999	280	1960
		27	Au	102	94	0.923	280	1961
		30	Bg	3100	2908	0.938	280	1962
		33	Bg	1361	1305	0.959	280	1963
		41	Bu	3074	2884	0.938	280	1964
		44	Bu	1564	1476	0.944	280	1965
		47	Bu	1459	1387	0.951	280	1966
		50	Bu	1102	1061	0.963	280	1967
		53	Bu	470	470	0.999	280	1968
C4H4N2	Succinonitrile	3	Ag	1520	1422	0.935	281	1969
		6	Ag	981	809	0.825	281	1970
		9	Au	3164	2985	0.944	281	1971
		12	Au	398	357	0.897	281	1972
		20	Bu	1527	1425	0.933	281	1973
		23	Bu	521	526	1.009	281	1974
C6H12	Cyclohexane	8	A1u	1153	1157	1.003	282	1975
		11	A2g	1092	1090	0.998	282	1976
		14	A2u	1543	1437	0.931	282	1977
		17	Eg	3106	2930	0.943	282	1978
		24	Eg	432	426	0.986	282	1979
		27	Eu	1538	1457	0.947	282	1980
		8	A	1555	1157	0.744	282	1981
		11	A	1393	1090	0.783	282	1982
		14	A	1297	1437	1.108	282	1983
		17	A	1053	2930	2.783	282	1984
		31	B	3059	426	0.139	282	1985
		37	B	1408	1457	1.035	282	1986
C5H5N	Pyridine	2	A1	3220	3073	0.954	283	1987
		5	A1	1538	1483	0.964	283	1988
		8	A1	1055	1032	0.977	283	1989
		19	B2	3235	3087	0.954	283	1990
		22	B2	1494	1442	0.965	283	1991
		25	B2	1194	1143	0.958	283	1992
C3H6O3	1,3,5-Trioxane	2	A1	3004	2855	0.950	284	1993
		5	A1	1000	970	0.970	284	1994
		12	E	2986	2855	0.956	284	1995
		15	E	1354	1309	0.967	284	1996
		18	E	972	935	0.962	284	1997
C5H11N	Piperidine	3	A'	3112	2931	0.942	285	1998
		6	A'	3055	2850	0.933	285	1999
		9	A'	1542	1452	0.941	285	2000
		12	A'	1417	1365	0.963	285	2001
		15	A'	1198	1164	0.972	285	2002
		23	A'	438	432	0.986	285	2003
		26	A"	3121	2940	0.942	285	2004
		29	A"	2950	2803	0.950	285	2005
		32	A"	1512	1436	0.950	285	2006
		35	A"	1378	1285	0.932	285	2007
		43	A"	838	810	0.966	285	2008
		3	A'	3110	2931	0.942	285	2009
		6	A'	3057	2850	0.932	285	2010
		9	A'	1535	1452	0.946	285	2011
		12	A'	1416	1365	0.964	285	2012
		15	A'	1222	1164	0.953	285	2013
		23	A'	441	432	0.980	285	2014
		26	A"	3119	2940	0.943	285	2015
		29	A"	3051	2803	0.919	285	2016
		32	A"	1512	1436	0.950	285	2017
		35	A"	1380	1285	0.931	285	2018
		43	A"	824	810	0.983	285	2019
CH2CHCH3	Propene	2	A'	3191	3013	0.944	286	2020
		5	A'	3069	2871	0.935	286	2021
		16	A"	1531	1443	0.943	286	2022
		19	A"	938	912	0.972	286	2023
CH3OCH3	Dimethyl ether	3	A1	1569	1464	0.933	287	2024
		6	A1	966	928	0.961	287	2025
		14	B1	1223	1179	0.964	287	2026
		17	B2	3016	2817	0.934	287	2027
CH2C(CH3)CH3	1-Propene, 2-methyl-	7	A1	1458	1366	0.937	288	2028
		10	A1	379	383	1.009	288	2029
		13	A2	1048	1076	1.026	288	2030
		16	B1	3118	2945	0.944	288	2031
		19	B1	918	890	0.970	288	2032
		27	B2	1329	1282	0.965	288	2033
		30	B2	439	430	0.980	288	2034
CH3CH2CHO	Propanal	2	A'	3100	2904	0.937	289	2035
		5	A'	1811	1743	0.962	289	2036
		8	A'	1466	1390	0.948	289	2037
		11	A'	1136	1093	0.962	289	2038
		19	A"	1309	1250	0.955	289	2039
		22	A"	690	660	0.956	289	2040
C4H9N	Pyrrolidine	4	A'	3113	2889	0.928	290	2041
		7	A'	1555	1447	0.930	290	2042
		10	A'	1274	1228	0.964	290	2043
		13	A'	1028	920	0.895	290	2044
		16	A'	903	832	0.922	290	2045
		24	A"	1562	1459	0.934	290	2046
		27	A"	1359	1268	0.933	290	2047
		30	A"	1225	1171	0.956	290	2048
		33	A"	952	883	0.928	290	2049
		36	A"	76	65	0.853	290	2050
C4H8O2	1,4-Dioxane	3	Ag	1543	1444	0.936	291	2051
		6	Ag	1175	1128	0.960	291	2052
		9	Ag	441	435	0.986	291	2053
		12	Au	3029	2863	0.945	291	2054
		20	Bg	3145	2968	0.944	291	2055
		23	Bg	1388	1335	0.962	291	2056
		26	Bg	884	853	0.965	291	2057
		29	Bu	3043	2863	0.941	291	2058
		32	Bu	1341	1291	0.962	291	2059
C5H8	Cyclopentene	7	A'	1558	1467	0.942	292	2060
		10	A'	1260	1284	1.019	292	2061
		13	A'	994	964	0.970	292	2062
		16	A'	723	692	0.957	292	2063
		19	A"	3220	3039	0.944	292	2064
		27	A"	1174	1207	1.028	292	2065
		30	A"	940	937	0.997	292	2066
		33	A"	393	387	0.985	292	2067
C2H5N	Aziridine	1	A'	3512	3338	0.951	293	2068
		4	A'	1574	1482	0.941	293	2069
		7	A'	1143	1090	0.954	293	2070
		10	A'	788	773	0.981	293	2071
		13	A"	1543	1463	0.948	293	2072
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	3	A1	1250	1179	0.943	294	2073
		6	A2	906	876	0.967	294	2074
		9	B2	3262	3072	0.942	294	2075
		12	B2	582	571	0.981	294	2076
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3283	3073	0.936	295	2077
		4	Ag	873	846	0.969	295	2078
		7	Au	217	227	1.047	295	2079
C4H6	Bicyclo[1.1.0]butane	7	A1	880	839	0.953	296	2080
		10	A2	1213	1172	0.967	296	2081
		13	A2	874	838	0.959	296	2082
		16	B1	1165	1092	0.937	296	2083
		19	B2	3213	3044	0.947	296	2084
C5H8	Spiropentane	2	A1	1542	1423	0.923	297	2085
		5	A1	615	588	0.956	297	2086
		8	A2	858	919	1.072	297	2087
		16	B2	1045	990	0.947	297	2088
		20	E	1509	1431	0.948	297	2089
		23	E	910	870	0.956	297	2090
C8H8	cubane	8	Eu	621	617	0.993	298	2091
		14	T2g	1245	1182	0.949	298	2092
		15	T2g	852	821	0.964	298	2093
		16	T2g	679	665	0.979	298	2094
		17	T2u	1092	1036	0.949	298	2095
		18	T2u	856	829	0.969	298	2096
C3H6S	Thietane	3	A'	3121	2946	0.944	299	2097
		11	A'	874	845	0.967	299	2098
		14	A'	158			299	2099
		17	A"	1535	1454	0.947	299	2100
		20	A"	1228	1165	0.948	299	2101
		23	A"	850	823	0.969	299	2102
C3H3NO	Isoxazole	2	A'	3314	3128	0.944	300	2103
		5	A'	1482	1560	1.053	300	2104
		13	A'	883			300	2105
		16	A"	783	764	0.976	300	2106
C3H3NO	Oxazole	2	A'	3332	3144	0.944	301	2107
		5	A'	1550	1504	0.970	301	2108
		13	A'	916	854	0.932	301	2109
		16	A"	749	750	1.001	301	2110
C2H3N3	1H-1,2,4-Triazole	10	A'	1164	1155	0.992	302	2111
		13	A'	960	930	0.969	302	2112
		16	A"	702	693	0.987	302	2113
C4H4N2	Pyridazine	2	A1	3229	3043	0.942	303	2114
		5	A1	1225	1283	1.047	303	2115
		8	A1	1008	964	0.956	303	2116
		11	A2	945	863	0.913	303	2117
		19	B2	1626	1565	0.962	303	2118
		22	B2	1098	1052	0.958	303	2119
C4H4N2	1,3-Diazine	3	A1	3208	3049	0.950	304	2120
		11	A2	409	398	0.974	304	2121
		14	B1	824	804	0.975	304	2122
		17	B2	3211	3047	0.949	304	2123
		20	B2	1419	1356	0.956	304	2124
		23	B2	1108	1071	0.967	304	2125
C4H4N2	Pyrazine	2	Ag	1639	1580	0.964	305	2126
		5	Ag	609	602	0.988	305	2127
		8	B1g	949	927	0.977	305	2128
		16	B2u	1464	1411	0.964	305	2129
		19	B3g	3209	3040	0.947	305	2130
		22	B3g	722	704	0.975	305	2131
C3H3N3	1,3,5-Triazine	3	A1'	1012	992	0.980	306	2132
		11	E'	1207	1176	0.974	306	2133
		14	E"	353	340	0.962	306	2134
N2H4	Hydrazine	3	A	1745	1642	0.941	307	2135
		6	A	870	780	0.897	307	2136
		9	B	3454	3314	0.959	307	2137
		12	B	1065	966	0.907	307	2138
C2H5SC2H5	Diethyl sulfide	6	A1	1461	1380	0.944	308	2139
		9	A1	1020	974	0.955	308	2140
		12	A1	141			308	2141
		15	A2	1544			308	2142
		18	A2	805			308	2143
		21	B1	3171	2967	0.936	308	2144
		29	B2	3161	2967	0.939	308	2145
		32	B2	1555	1450	0.933	308	2146
		35	B2	1326	1259	0.950	308	2147
		38	B2	710	693	0.976	308	2148
CF2O	Carbonic difluoride	1	A1	1989	1928	0.969	309	2149
		4	B1	765	774	1.012	309	2150
CF3CN	Acetonitrile, trifluoro-	4	A1	521	522	1.001	310	2151
		6	E	626	618	0.988	310	2152
C2H4S	Thiirane	1	A1	3182	3014	0.947	311	2153
CH3CF3	Ethane, 1,1,1-trifluoro-	2	A1	1481	1412	0.953	312	2154
		5	A1	599	606	1.011	312	2155
		9	E	1293	1230	0.951	312	2156
C4H2	Diacetylene	1	Σg	3513	3293	0.937	313	2157
		9	Πu	259	231	0.893	313	2158
C2N2	Cyanogen	2	Σg	882	846	0.959	314	2159
CH2CCH2	allene	2	A1	1523	1443	0.947	315	2160
		5	B2	3183	3007	0.945	315	2161
		8	E	3260	3086	0.947	315	2162
CH2CO	Ketene	3	A1	1447	1388	0.960	316	2163
OCS	Carbonyl sulfide	2	Σ	874	859	0.983	317	2164
C5H12	Propane, 2,2-dimethyl-	2	A1	1483	1381	0.931	318	2165
		5	E	3139	2955	0.941	318	2166
		10	T1	1535	1461	0.952	318	2167
		11	T1	986	932	0.945	318	2168
		12	T1	306	203	0.664	318	2169
		13	T2	3145	2959	0.941	318	2170
		14	T2	3065	2876	0.938	318	2171
C6H6	Fulvene	6	A1	1488	1449	0.974	319	2172
		9	A1	1021	986	0.966	319	2173
		12	A2	910			319	2174
		15	A2	486	494	1.017	319	2175
		18	B1	783	769	0.982	319	2176
		21	B2	3277			319	2177
		29	B2	811	795	0.980	319	2178
CH3CCCH3	2-Butyne	3	A1'	1466	1380	0.941	320	2179
		6	A2"	3074	2938	0.956	320	2180
		9	E'	3142	2973	0.946	320	2181
		12	E'	202	213	1.054	320	2182
C3H6O	Oxetane	2	A1	3077	2930	0.952	321	2183
		10	A2	1263	1283	1.016	321	2184
		13	B1	3184	3007	0.944	321	2185
		16	B1	1167	1142	0.978	321	2186
		19	B2	3067	2966	0.967	321	2187
		22	B2	1293	1363	1.054	321	2188
C3O2	Carbon suboxide	3	Σu	2429	2258	0.929	322	2189
		7	Πu	122	61	0.501	322	2190
C5H10	2-Butene, 2-methyl-	4	A'	3156	2972	0.942	323	2191
		7	A'	3057	2908	0.951	323	2192
		10	A'	1549	1453	0.938	323	2193
		27	A"	3109	2972	0.956	323	2194
		30	A"	1522	1453	0.954	323	2195
C5H6	1,3-Cyclopentadiene	2	A1	3249	3075	0.946	324	2196
		5	A1	1469	1378	0.938	324	2197
		13	A2	711	700	0.984	324	2198
		16	B1	944	925	0.980	324	2199
		19	B1	346	350	1.011	324	2200
		22	B2	1660	1580	0.952	324	2201
		25	B2	1135	1090	0.961	324	2202
CH3COF	Acetyl fluoride	3	A'	1924	1870	0.972	325	2203
		6	A'	1249	1188	0.951	325	2204
		9	A'	598	598	1.001	325	2205
		12	A"	1524	1437	0.943	325	2206
CH2CHCHClCH3	1-Butene, 3-chloro-	2	A	3205	3017	0.941	326	2207
		10	A	1536	1447	0.942	326	2208
		13	A	1365	1297	0.950	326	2209
		16	A	1223	1174	0.960	326	2210
		19	A	1035	988	0.954	326	2211
		22	A	891	864	0.970	326	2212
		25	A	462	456	0.987	326	2213
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3195	3033	0.949	327	2214
		4	A1	1759	1669	0.949	327	2215
		7	A1	1319	1261	0.956	327	2216
		10	A1	297	290	0.975	327	2217
		18	B1	1537	1448	0.942	327	2218
		24	B2	3069	2900	0.945	327	2219
		27	B2	1430	1397	0.977	327	2220
		30	B2	573	583	1.017	327	2221
CH2CCHCH3	1,2-Butadiene	2	A'	3175	3010	0.948	328	2222
		5	A'	2076	1970	0.949	328	2223
		8	A'	1453	1389	0.956	328	2224
		11	A'	1118	1074	0.961	328	2225
		14	A'	577	555	0.961	328	2226
		22	A"	543	523	0.963	328	2227
CH3F	Methyl fluoride	3	A1	1099	1049	0.954	329	2228
		5	E	1548	1467	0.948	329	2229
CH3PH2	Methyl phosphine	1	A'	3188	3000	0.941	330	2230
		4	A'	1528	1450	0.949	330	2231
		12	A"	1531	1450	0.947	330	2232
		15	A"	240	207	0.862	330	2233
C5H8	1,2-Butadiene, 3-methyl-	2	A1	3168	2941	0.928	331	2234
		5	A1	1560	1470	0.943	331	2235
		13	A2	1525	1470	0.964	331	2236
		19	B1	1540	1470	0.955	331	2237
		22	B1	457	443	0.970	331	2238
		25	B2	3175	2941	0.926	331	2239
		28	B2	1443	1369	0.949	331	2240
CH3NO3	Methyl nitrate	3	A'	1747	1678	0.961	332	2241
		6	A'	1322	1287	0.974	332	2242
		9	A'	861	854	0.991	332	2243
		12	A'	347	340	0.980	332	2244
C5H6S	Thiophene, 3-methyl-	1	A'	3296	3111	0.944	333	2245
		4	A'	3162	2971	0.940	333	2246
		12	A'	1206	1154	0.957	333	2247
		15	A'	959	931	0.971	333	2248
		18	A'	671	659	0.983	333	2249
		21	A"	3135	2945	0.939	333	2250
		24	A"	874	874	1.000	333	2251
		27	A"	596	594	0.997	333	2252
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3168	3011	0.950	334	2253
		4	Ag	1768	1680	0.950	334	2254
		7	Ag	1357	1309	0.964	334	2255
		15	Au	246	224	0.909	334	2256
		18	Bg	1531	1457	0.952	334	2257
		24	Bu	3065	2899	0.946	334	2258
		27	Bu	1360	1311	0.964	334	2259
CH3SCH2CH3	Ethane, (methylthio)-	1	A'	3188	2991	0.938	335	2260
		4	A'	3087	2871	0.930	335	2261
		7	A'	1541	1435	0.931	335	2262
		10	A'	1416	1321	0.933	335	2263
		13	A'	1020			335	2264
		21	A"	3130	2920	0.933	335	2265
		24	A"	1301	1239	0.952	335	2266
		27	A"	812	757	0.932	335	2267
		30	A"	75			335	2268
CH3ONO	Methyl nitrite	2	A'	3104	2950	0.951	336	2269
		5	A'	1477	1408	0.953	336	2270
		13	A"	1179	1143	0.969	336	2271
CH3SSCH3	Disulfide, dimethyl	8	A	1007	949	0.943	337	2272
		11	A	233	240	1.028	337	2273
		14	B	3201	2990	0.934	337	2274
		17	B	1530	1430	0.934	337	2275
		20	B	1013	955	0.943	337	2276
C6H10	2-Hexyne	8	A'	1558	1462	0.938	338	2277
		11	A'	1528	1450	0.949	338	2278
		14	A'	1423	1348	0.947	338	2279
		17	A'	1137	1097	0.965	338	2280
		20	A'	914	893	0.977	338	2281
		28	A"	3123	2942	0.942	338	2282
		31	A"	1532	1450	0.946	338	2283
		34	A"	1151	1091	0.948	338	2284
		37	A"	759	740	0.974	338	2285
		40	A"	218	220	1.010	338	2286
C3H7N	Cyclopropylamine	1	A'	3493	3348	0.959	339	2287
		4	A'	3112	2975	0.956	339	2288
		7	A'	1450	1374	0.948	339	2289
		10	A'	1086	1150	1.059	339	2290
		18	A"	3184	3023	0.949	339	2291
		21	A"	1227	1045	0.852	339	2292
		24	A"	924	884	0.957	339	2293
		27	A"	288	254	0.882	339	2294
C6H8	1,3,5-Hexatriene, (E)-	3	Ag	3183	3054	0.960	340	2295
		6	Ag	1659	1579	0.952	340	2296
		9	Ag	1338	1220	0.912	340	2297
		12	Ag	448	444	0.991	340	2298
		15	Au	976	941	0.964	340	2299
		18	Au	255			340	2300
		26	Bu	3195	3045	0.953	340	2301
		29	Bu	1712	1629	0.952	340	2302
		32	Bu	1307	1255	0.961	340	2303
		35	Bu	545	590	1.082	340	2304
C4H6	Cyclobutene	2	A1	3090	2935	0.950	341	2305
		5	A1	1251	1276	1.020	341	2306
		8	A1	912	886	0.972	341	2307
		16	B1	891	846	0.950	341	2308
		19	B2	3084	2916	0.946	341	2309
		22	B2	1262	1214	0.962	341	2310
CH3SiH3	methyl silane	1	A1	3086	2898	0.939	342	2311
		4	A1	966	940	0.973	342	2312
		7	E	3168	2982	0.941	342	2313
		10	E	978	980	1.002	342	2314
C4N2	2-Butynedinitrile	8	Πu	515	472	0.917	343	2315
Si2H6	disilane	1	A1g	2273	2152	0.947	344	2316
		4	A1u	136	131	0.961	344	2317
		7	Eg	2276	2155	0.947	344	2318
CCl2	dichloromethylene	2	A1	336	335	0.998	345	2319
C5H10S	2H-Thiopyran, tetrahydro-	3	A'	3107	2929	0.943	346	2320
		6	A'	3054	2849	0.933	346	2321
		9	A'	1517	1426	0.940	346	2322
		12	A'	1299	1237	0.952	346	2323
		20	A'	510	504	0.989	346	2324
		23	A'	180	194	1.077	346	2325
		26	A"	3080	2892	0.939	346	2326
		29	A"	1513	1405	0.929	346	2327
		32	A"	1340	1269	0.947	346	2328
		40	A"	702	688	0.979	346	2329
C3H5	Allyl radical	2	A1	3205	3048	0.951	347	2330
		5	A1	1302	1245	0.956	347	2331
		11	B1	799	802	1.003	347	2332
		14	B2	3198	3016	0.943	347	2333
		17	B2	1208	1182	0.979	347	2334
C5H8	1,3-Pentadiene, (E)-	3	A'	3183	3015	0.947	348	2335
		6	A'	3153	2940	0.933	348	2336
		9	A'	1692	1610	0.951	348	2337
		12	A'	1460	1385	0.949	348	2338
		20	A'	486	483	0.994	348	2339
		23	A"	3119	2971	0.953	348	2340
		26	A"	1055	1002	0.950	348	2341
		29	A"	841	820	0.975	348	2342
		32	A"	210	129	0.614	348	2343
CH2NH	Methanimine	1	A'	3443	3263	0.948	349	2344
		9	A"	1099	1061	0.965	349	2345
CF2	Difluoromethylene	1	A1	1258	1225	0.974	350	2346
CF3	Trifluoromethyl radical	2	A1	697	701	1.006	351	2347
		4	E	499	509	1.019	351	2348
C4H9N	Cyclobutylamine	3	A'	3147	2950	0.937	352	2349
		6	A'	3012	2887	0.959	352	2350
		9	A'	1525	1443	0.946	352	2351
		12	A'	1268	1237	0.975	352	2352
		15	A'	987	1050	1.064	352	2353
		23	A"	3151	2970	0.943	352	2354
		26	A"	1379	1213	0.879	352	2355
		29	A"	1251	1036	0.828	352	2356
		32	A"	961	912	0.949	352	2357
		35	A"	395	354	0.896	352	2358
SF6	Sulfur Hexafluoride	3	T1u	983	948	0.964	353	2359
		4	T1u	567	616	1.086	353	2360
		5	T2g	482	525	1.089	353	2361
		6	T2u	322	347	1.079	353	2362
HCO	Formyl radical	1	A'	2711	2434	0.898	354	2363
C3H4	cyclopropene	1	A1	3349	3158	0.943	355	2364
		4	A1	1570	1483	0.944	355	2365
		7	A2	1036	996	0.961	355	2366
		10	B1	1139	1088	0.955	355	2367
C4H8O	Cyclobutanol	1	A'	3754	3656	0.974	356	2368
		4	A'	3123	2968	0.950	356	2369
		12	A'	1243	1120	0.901	356	2370
		15	A'	1000	963	0.963	356	2371
		18	A'	618	602	0.974	356	2372
		21	A"	3153	2979	0.945	356	2373
		24	A"	1329	1211	0.911	356	2374
		32	A"	401	380	0.947	356	2375
C3H3	Propargyl radical	6	B1	657	687	1.046	357	2376
CS	carbon monosulfide	1	Σ	1271	1285	1.011	358	2377
NF2	Difluoroamino radical	1	A1	1118	1075	0.962	359	2378
SiH2Cl2	dichlorosilane	1	A1	2340	2224	0.951	360	2379
		4	A1	188	188	1.001	360	2380
		7	B1	608	602	0.990	360	2381
CHOCHCHCH3	2-Butenal	1	A'	3219	3058	0.950	361	2382
		4	A'	3073	2938	0.956	361	2383
		7	A'	1726	1649	0.955	361	2384
		10	A'	1447	1375	0.950	361	2385
		13	A'	1190	1147	0.964	361	2386
		16	A'	545	539	0.988	361	2387
		24	A"	795	780	0.982	361	2388
		27	A"	130	122	0.939	361	2389
C4H5N	Cyclopropanecarbonitrile	5	A'	1550	1468	0.947	362	2390
		8	A'	1162	1125	0.968	362	2391
		11	A'	830	808	0.974	362	2392
		14	A'	213	222	1.041	362	2393
C5H12S	Propane, 2-methyl-2-(methylthio)-	25	A'	326	322	0.988	363	2394
		28	A"	3180	2967	0.933	363	2395
		31	A"	3139	2967	0.945	363	2396
		34	A"	1537	1445	0.940	363	2397
		37	A"	1446	1364	0.943	363	2398
		40	A"	1007			363	2399
		48	A"	43			363	2400
HNC	hydrogen isocyanide	3	Π	465	477	1.026	364	2401
SO2	Sulfur dioxide	1	A1	1087	1151	1.059	365	2402
SO3	Sulfur trioxide	3	E'	1345	1391	1.034	366	2403
C2Cl2	dichloroacetylene	1	Σg	2322	2234	0.962	367	2404
		4	Πg	224	333	1.486	367	2405
ClFO3	Perchloryl fluoride	4	E	1240	1315	1.060	368	2406
BF3	Borane, trifluoro-	3	E'	1497	1449	0.968	369	2407
PF5	Phosphorus pentafluoride	2	A1'	677	648	0.957	370	2408
		5	E'	1034	1024	0.990	370	2409
		8	E"	484	520	1.075	370	2410
H2SO4	Sulfuric acid	1	A	3711	3563	0.960	371	2411
		4	A	789	831	1.053	371	2412
		7	A	349	379	1.085	371	2413
		10	B	1455	1452	0.998	371	2414
HNO3	Nitric acid	2	A'	1793	1708	0.953	372	2415
		5	A'	903	879	0.974	372	2416
		8	A"	759	762	1.004	372	2417
PCl3	Phosphorus trichloride	1	A1	507	504	0.994	373	2418
H2O2	Hydrogen peroxide	1	A	3738	3599	0.963	374	2419
		4	A	345	371	1.077	374	2420
F2	Fluorine diatomic	1	Σg	1029	917	0.891	375	2421
HNO2	Nitrous acid	3	A'	1320	1263	0.957	376	2422
		6	A"	605	543	0.897	376	2423
H2S	Hydrogen sulfide	3	B2	2769	2626	0.948	377	2424
F2O	Difluorine monoxide	1	A1	993	928	0.935	378	2425
NF3	Nitrogen trifluoride	1	A1	1059	1032	0.974	379	2426
PF3	Phosphorus trifluoride	1	A1	899	892	0.992	380	2427
SiF4	Silicon tetrafluoride	1	A1	795	800	1.006	381	2428
		3	T2	1054	1032	0.979	381	2429
		4	T2	382	389	1.019	381	2430
AlF3	Aluminum trifluoride	3	E'	992	935	0.942	382	2431
BeH2	beryllium dihydride	3	Πu	743	698	0.939	383	2432
HSO3F	Fluorosulfonic acid	2	A	1462	1486	1.016	384	2433
		5	A	871	896	1.028	384	2434
		8	A	502	551	1.098	384	2435
H2CO	Formaldehyde	1	A1	2970	2782	0.937	385	2436
		4	B1	1207	1167	0.966	385	2437
C3H4O2	β–Propiolactone	2	A'	3135	2935	0.936	386	2438
		5	A'	1506	1427	0.947	386	2439
		8	A'	1127	1093	0.970	386	2440
		11	A'	908	891	0.982	386	2441
		19	A"	819	790	0.964	386	2442
CH3CH2OH	Ethanol	4	A'	3025	2900	0.958	387	2443
		7	A'	1501	1412	0.941	387	2444
		10	A'	1136	1091	0.960	387	2445
		13	A'	422	417	0.988	387	2446
		16	A"	1535	1446	0.942	387	2447
HCOOH	Formic acid	8	A"	1062	1033	0.973	388	2448
CH3COOH	Acetic acid	2	A'	3224	3051	0.946	389	2449
		5	A'	1522	1430	0.939	389	2450
		8	A'	1236	1182	0.957	389	2451
		11	A'	583	657	1.126	389	2452
		14	A"	1526	1430	0.937	389	2453
CH3OH	Methyl alcohol	3	A'	3040	2844	0.936	390	2454
		6	A'	1414	1345	0.951	390	2455
		9	A"	3090	2960	0.958	390	2456
		12	A"	348	200	0.574	390	2457
CH3COCH3	Acetone	1	A1	3203	3019	0.943	391	2458
		4	A1	1519	1435	0.945	391	2459
		7	A1	799	777	0.972	391	2460
		18	B2	3202	3019	0.943	391	2461
		21	B2	1434	1364	0.951	391	2462
		24	B2	534	530	0.993	391	2463
		1	A'	3178	3019	0.950	391	2464
		4	A'	1549	1435	0.926	391	2465
		7	A'	1309	777	0.594	391	2466
		18	A"	1513	3019	1.995	391	2467
		21	A"	989	1364	1.379	391	2468
		24	A"	187	530	2.836	391	2469
CHCl3	Chloroform	1	A1	3233	3034	0.938	392	2470
		4	E	1290	1220	0.946	392	2471
C2H6O2S	Dimethyl sulfone	2	A1	3112	2936	0.943	393	2472
		5	A1	1148	1121	0.976	393	2473
		8	A1	479	496	1.036	393	2474
		11	A2	1497	1405	0.939	393	2475
		19	B1	359	396	1.104	393	2476
		22	B2	3110	2936	0.944	393	2477
		25	B2	981	958	0.976	393	2478
C6H6	Benzene	2	A1g	1024	992	0.969	394	2479
		10	B2u	1197	1150	0.960	394	2480
		12	E1u	3229	3063	0.948	394	2481
		15	E2g	3214	3047	0.948	394	2482
		18	E2g	623	606	0.973	394	2483
CH3CCl3	Ethane, 1,1,1-trichloro-	3	A1	1104	1075	0.973	395	2484
		6	A2	320	214	0.668	395	2485
		12	E	246	239	0.970	395	2486
C2H6	Ethane	3	A1g	1027	995	0.969	396	2487
		6	A2u	1452	1370	0.944	396	2488
		12	Eu	841	822	0.977	396	2489
CH3Cl	Methyl chloride	3	A1	746	732	0.981	397	2490
		5	E	1532	1455	0.950	397	2491
CH3NH2	methyl amine	2	A'	3121	2961	0.949	398	2492
		5	A'	1550	1473	0.950	398	2493
		8	A'	1084	1044	0.963	398	2494
		11	A"	3163	2985	0.944	398	2495
		14	A"	997	1195	1.198	398	2496
CH3SH	Methanethiol	1	A'	3201	3000	0.937	399	2497
		4	A'	1539	1475	0.958	399	2498
		7	A'	820	803	0.979	399	2499
		10	A"	1527	1430	0.936	399	2500
C3H8	Propane	2	A1	3076	2962	0.963	400	2501
		13	A2	932	940	1.009	400	2502
		16	B1	3103	2968	0.957	400	2503
		19	B1	767	748	0.975	400	2504
		22	B2	3072	2887	0.940	400	2505
		25	B2	1405	1338	0.952	400	2506
CH3CCH	propyne	3	A1	2218	2124	0.958	401	2507
		6	E	3152	3008	0.954	401	2508
CH3CH2Cl	Ethyl chloride	1	A'	3167	2967	0.937	402	2509
		4	A'	1552	1463	0.943	402	2510
		7	A'	1366	1289	0.943	402	2511
		15	A"	1311	1251	0.954	402	2512
		18	A"	271	251	0.926	402	2513
CH2CHCl	Ethene, chloro-	4	A'	1694	1608	0.949	403	2514
		7	A'	1064	1030	0.968	403	2515
		10	A"	990	941	0.950	403	2516
CH2CHF	Ethene, fluoro-	2	A'	3259	3080	0.945	404	2517
		5	A'	1455	1380	0.948	404	2518
CH3CH2NH2	Ethylamine	2	A'	3143	2985	0.950	405	2519
		5	A'	1720	1622	0.943	405	2520
		8	A'	1456	1378	0.946	405	2521
		16	A"	3147	2924	0.929	405	2522
		19	A"	1424	1238	0.870	405	2523
		22	A"	793	816	1.028	405	2524
CH3CN	Acetonitrile	5	E	3184	3009	0.945	406	2525
		8	E	375	362	0.964	406	2526
CH3CHO	Acetaldehyde	2	A'	3079	2923	0.949	407	2527
		10	A'	510	509	0.998	407	2528
		13	A"	1158	1102	0.952	407	2529
CH3CH2SH	ethanethiol	3	A'	3089	2872	0.930	408	2530
		6	A'	1542	1453	0.943	408	2531
		9	A'	1142	1097	0.961	408	2532
		12	A'	689	660	0.958	408	2533
CH2Cl2	Methylene chloride	4	A1	290	282	0.971	409	2534
		7	B1	933	898	0.963	409	2535
CH2F2	Methane, difluoro-	3	A1	1140	1111	0.975	410	2536
CHONH2	formamide	3	A'	3014	2854	0.947	411	2537
		11	A"	654	603	0.922	411	2538
HNCO	Isocyanic acid	3	A'	1318	1327	1.006	412	2539
		6	A"	609	656	1.078	412	2540
CH3SCH3	Dimethyl sulfide	3	A1	1540	1444	0.938	413	2541
		6	A1	710	695	0.979	413	2542
		9	A2	1514	1420	0.938	413	2543
		12	B1	3164	2970	0.939	413	2544
		20	B2	947	903	0.953	413	2545
C3H6	Cyclopropane	1	A1'	3190	3038	0.952	414	2546
		10	E'	1091	1029	0.943	414	2547
		13	E"	1243	1188	0.956	414	2548
C2H4O	Ethylene oxide	1	A1	3150	3006	0.954	415	2549
		4	A1	1177	1120	0.952	415	2550
		7	A2	1204	1300	1.080	415	2551
		10	B1	1183	1142	0.965	415	2552
		13	B2	1550	1472	0.950	415	2553
CH3CH(CH3)CH3	Isobutane	3	A1	3052	2880	0.944	416	2554
		6	A1	1244	1177	0.946	416	2555
		9	A2	3143	2962	0.942	416	2556
		15	E	3066	2894	0.944	416	2557
		18	E	1448	1371	0.947	416	2558
		21	E	998	966	0.968	416	2559
CH3CHClCH3	Propane, 2-chloro-	6	A'	1542	1454	0.943	417	2560
		9	A'	1219	1163	0.954	417	2561
		12	A'	637	633	0.994	417	2562
		15	A'	279	253	0.907	417	2563
		18	A"	3083	2947	0.956	417	2564
		26	A"	327	317	0.969	417	2565
CH2CCl2	Ethene, 1,1-dichloro-	3	A1	1439	1400	0.973	418	2566
		6	A2	705	686	0.973	418	2567
		9	B2	3325	3130	0.941	418	2568
CH3COCl	Acetyl Chloride	1	A'	3213	3027	0.942	419	2569
		4	A'	1512	1415	0.936	419	2570
		7	A'	982	956	0.973	419	2571
		15	A"	139	166	1.191	419	2572
CH3CHF2	Ethane, 1,1-difluoro-	4	A'	1536	1457	0.949	420	2573
		7	A'	1193	1171	0.982	420	2574
		10	A'	569	569	1.000	420	2575
		13	A"	1538			420	2576
		16	A"	987	942	0.954	420	2577
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3256	3070	0.943	421	2578
		9	B2	3357	3154	0.940	421	2579
		12	B2	438	438	1.000	421	2580
CCl2O	Phosgene	2	A1	573	567	0.990	422	2581
CHF3	Methane, trifluoro-	1	A1	3200	3036	0.949	423	2582
		4	E	1451	1372	0.945	423	2583
N(CH3)3	Trimethylamine	1	A1	3115	2953	0.948	424	2584
		9	A2	1540	1453	0.943	424	2585
		12	E	3161	2981	0.943	424	2586
		15	E	1561	1471	0.942	424	2587
		22	E	281	281	1.000	424	2588
CFCl3	Trichloromonofluoromethane	4	E	847	847	1.000	425	2589
CF2Cl2	difluorodichloromethane	1	A1	1143	1101	0.963	426	2590
		4	A1	265	262	0.987	426	2591
		7	B1	435	437	1.005	426	2592
CF3Cl	Methane, chlorotrifluoro-	4	E	1276	1212	0.949	427	2593
CF4	Carbon tetrafluoride	2	E	428	435	1.016	428	2594
C2F6	hexafluoroethane	9	Eg	375	380	1.013	429	2595
		12	Eu	211	216	1.026	429	2596
C5H8	1,3-Butadiene, 2-methyl-	2	A'	3274	3095	0.945	430	2597
		10	A'	1551	1464	0.944	430	2598
		13	A'	1453	1363	0.938	430	2599
		16	A'	1111	1072	0.965	430	2600
		19	A'	805	770	0.957	430	2601
		22	A'	282	196	0.695	430	2602
		30	A"	648	615	0.948	430	2603
CHOCH(CH3)CH3	Propanal, 2-methyl-	2	A'	3153	2953	0.936	431	2604
		5	A'	2912	2757	0.947	431	2605
		8	A'	1553	1449	0.933	431	2606
		19	A'	237	212	0.895	431	2607
		22	A"	3076	2885	0.938	431	2608
		25	A"	1444	1437	0.995	431	2609
		28	A"	1004	965	0.961	431	2610
		31	A"	332	351	1.058	431	2611
CH2ClCHClCH3	Propane, 1,2-dichloro-	8	A	1541	1459	0.947	432	2612
		11	A	1414	1347	0.953	432	2613
		14	A	1252	1181	0.943	432	2614
		17	A	1060	1023	0.965	432	2615
		20	A	764	750	0.982	432	2616
CH3COCH2CH3	2-Butanone	3	A'	3098	2910	0.939	433	2617
		6	A'	1800	1716	0.953	433	2618
		9	A'	1506	1413	0.938	433	2619
		12	A'	1409	1263	0.897	433	2620
		15	A'	1021	997	0.976	433	2621
		18	A'	593	590	0.995	433	2622
		26	A"	1312	1263	0.963	433	2623
		29	A"	775	768	0.991	433	2624
		32	A"	108	106	0.983	433	2625
CHClCCl2	Trichloroethylene	1	A'	3285	3082	0.938	434	2626
		9	A'	175	178	1.017	434	2627
		12	A"	207	215	1.036	434	2628
CH3COOCH3	methyl acetate	3	A'	3109	2966	0.954	435	2629
		6	A'	1546	1460	0.944	435	2630
		14	A'	869	844	0.971	435	2631
		17	A'	287	303	1.055	435	2632
		20	A"	1535	1460	0.951	435	2633
		23	A"	1090	1036	0.951	435	2634
		26	A"	140	136	0.974	435	2635
C6H5CHO	benzaldehyde	7	A'	1780	1728	0.971	436	2636
		10	A'	1549	1492	0.963	436	2637
		13	A'	1393	1314	0.943	436	2638
		16	A'	1210	1168	0.965	436	2639
		19	A'	1057	1026	0.970	436	2640
		30	A"	865	852	0.985	436	2641
		33	A"	460	450	0.979	436	2642
		36	A"	122	111	0.907	436	2643
CH2CHCHCH2	1,3-Butadiene	1	Ag	3281	3087	0.941	437	2644
		4	Ag	1736	1630	0.939	437	2645
		7	Ag	1252	1196	0.955	437	2646
		10	Au	1066	1013	0.950	437	2647
		13	Au	172	162	0.940	437	2648
		21	Bu	1446	1381	0.955	437	2649
		24	Bu	296	301	1.015	437	2650
CHCCH2CH3	1-Butyne	8	A'	1458	1385	0.950	438	2651
		11	A'	1045	1008	0.965	438	2652
		14	A'	508	509	1.002	438	2653
		17	A"	3109	2939	0.945	438	2654
		20	A"	1137	1090	0.958	438	2655
CH2ClCH2Cl	Ethane, 1,2-dichloro-	3	Ag	1389	1304	0.939	439	2656
		6	Ag	304	300	0.985	439	2657
		14	Bu	3159	2983	0.944	439	2658
		17	Bu	739	728	0.986	439	2659
C3H3N	acrylonitrile	3	A'	3213	3042	0.947	440	2660
		6	A'	1476	1416	0.959	440	2661
		9	A'	893	869	0.973	440	2662
C3H6O	2-Propen-1-ol	5	A	3055	2934	0.960	441	2663
		8	A	1563	1453	0.929	441	2664
		11	A	1336	1320	0.988	441	2665
		14	A	1184	1132	0.956	441	2666
		17	A	990	995	1.005	441	2667
		20	A	658	606	0.920	441	2668
C2H2O2	Ethanedial	9	Bu	3017	2835	0.940	442	2669
		12	Bu	334	339	1.014	442	2670
CH3OCHO	methyl formate	1	A'	3228	3045	0.943	443	2671
		4	A'	1817	1754	0.965	443	2672
		12	A'	305	318	1.042	443	2673
		15	A"	1199	1168	0.974	443	2674
		18	A"	136	130	0.958	443	2675
C6H5Cl	chlorobenzene	6	A1	1219	1174	0.963	444	2676
		9	A1	1020	1003	0.984	444	2677
		12	A2	948	961	1.014	444	2678
		15	B1	960	981	1.021	444	2679
		18	B1	660	685	1.037	444	2680
		21	B2	3248	3098	0.954	444	2681
		29	B2	629	615	0.977	444	2682
C5H12	Pentane	2	A1	3075	2892	0.940	445	2683
		5	A1	1564	1480	0.946	445	2684
		8	A1	1461	1379	0.944	445	2685
		11	A1	1071	1036	0.968	445	2686
		14	A1	180	179	0.995	445	2687
		22	A2	256	210	0.819	445	2688
		25	B1	3110	2930	0.942	445	2689
		28	B1	1359	1303	0.959	445	2690
		31	B1	747	727	0.974	445	2691
		34	B2	3150	2965	0.941	445	2692
		42	B2	1101	1073	0.974	445	2693
		45	B2	401	406	1.013	445	2694
CH3CH2CH2CN	Butanenitrile	3	A'	3084	2888	0.936	446	2695
		6	A'	1558	1472	0.945	446	2696
		9	A'	1464	1393	0.951	446	2697
		17	A'	351	358	1.019	446	2698
		20	A"	3138	2964	0.945	446	2699
		23	A"	1358	1267	0.933	446	2700
		26	A"	896	871	0.972	446	2701
		29	A"	251			446	2702
C3H2N2	Malononitrile	3	A1	1496	1395	0.932	447	2703
		6	A1	145	167	1.153	447	2704
		9	B1	3139	2968	0.946	447	2705
		12	B2	2319	2275	0.981	447	2706
		15	B2	364	366	1.007	447	2707
C4H5N	Pyrrole	3	A1	3290	3128	0.951	448	2708
		6	A1	1187	1148	0.968	448	2709
		9	A1	903	882	0.976	448	2710
		12	A2	622	614	0.987	448	2711
		15	B1	641	621	0.968	448	2712
C4H8O	Furan, tetrahydro-	5	A	1588	1488	0.937	449	2713
		8	A	1380	1308	0.948	449	2714
		11	A	1201	1142	0.951	449	2715
		14	A	931	895	0.961	449	2716
		17	A	263	286	1.086	449	2717
		25	B	1347	1292	0.959	449	2718
		28	B	1128	1070	0.948	449	2719
		31	B	904	865	0.957	449	2720
C4H4O	Furan	3	A1	1539	1491	0.969	450	2721
		6	A1	1108	1066	0.963	450	2722
		9	A2	845	838	0.992	450	2723
		12	B1	821	863	1.051	450	2724
		20	B2	1081	1040	0.962	450	2725
C4H4S	Thiophene	4	A1	1425	1360	0.955	451	2726
		7	A1	854	872	1.021	451	2727
		10	A2	680	688	1.012	451	2728
		13	B1	729	712	0.976	451	2729
		16	B2	3247	3086	0.950	451	2730
C6H14	Hexane	2	Ag	3075	2877	0.936	452	2731
		5	Ag	1559	1460	0.937	452	2732
		16	Ag	299	305	1.019	452	2733
		19	Au	3083	2920	0.947	452	2734
		22	Au	1286	1222	0.950	452	2735
		25	Au	745	726	0.975	452	2736
		28	Au	74	61	0.825	452	2737
		36	Bg	928	894	0.963	452	2738
		39	Bg	151	125	0.826	452	2739
		42	Bu	3065	2867	0.935	452	2740
		45	Bu	1550	1465	0.945	452	2741
		48	Bu	1426	1375	0.964	452	2742
C4H4N2	Succinonitrile	5	Ag	1046	1023	0.978	453	2743
		8	Ag	221	187	0.847	453	2744
		11	Au	789	760	0.964	453	2745
		14	Bg	3146	2982	0.948	453	2746
		17	Bg	358	387	1.080	453	2747
C6H12	Cyclohexane	2	A1g	3055	2852	0.934	454	2748
		5	A1g	822	802	0.976	454	2749
		13	A2u	3058	2860	0.935	454	2750
		16	A2u	529	523	0.988	454	2751
		18	Eg	3056	2897	0.948	454	2752
		21	Eg	1321	1266	0.958	454	2753
		25	Eu	3102	2933	0.946	454	2754
		28	Eu	1419	1355	0.955	454	2755
		31	Eu	885	863	0.975	454	2756
		2	A	3116	2852	0.915	454	2757
		5	A	3072	802	0.261	454	2758
		13	A	1326	2860	2.158	454	2759
		16	A	1079	523	0.484	454	2760
		19	A	922	2897	3.142	454	2761
		25	A	116	1266	10.907	454	2762
		33	B	1546	2933	1.897	454	2763
		39	B	1202	1355	1.127	454	2764
		45	B	882	863	0.978	454	2765
C5H5N	Pyridine	3	A1	3203	3030	0.946	455	2766
		11	A2	987	980	0.993	455	2767
		14	B1	987	1007	1.020	455	2768
		17	B1	713	700	0.982	455	2769
		20	B2	3201	3042	0.950	455	2770
		23	B2	1408	1362	0.968	455	2771
		26	B2	1093	1079	0.987	455	2772
C3H6O3	1,3,5-Trioxane	1	A1	3209	3020	0.941	456	2773
		4	A1	1265	1168	0.923	456	2774
		7	A1	470	476	1.013	456	2775
		10	A2	986			456	2776
		16	E	1213	1168	0.963	456	2777
		19	E	531	524	0.987	456	2778
C5H11N	Piperidine	8	A'	1558	1476	0.947	457	2779
		11	A'	1462	1386	0.948	457	2780
		14	A'	1317	1266	0.961	457	2781
		17	A'	1071	1006	0.939	457	2782
		20	A'	841	822	0.978	457	2783
		28	A"	3076	2850	0.927	457	2784
		31	A"	1526	1460	0.957	457	2785
		34	A"	1396	1318	0.944	457	2786
		37	A"	1207	1191	0.986	457	2787
		40	A"	1086	1052	0.969	457	2788
		8	A'	1551	1476	0.952	457	2789
		11	A'	1431	1386	0.969	457	2790
		14	A'	1310	1266	0.967	457	2791
		17	A'	1034	1006	0.972	457	2792
		20	A'	835	822	0.985	457	2793
		28	A"	3060	2850	0.931	457	2794
		31	A"	1530	1460	0.954	457	2795
		34	A"	1404	1318	0.938	457	2796
		37	A"	1240	1191	0.961	457	2797
		40	A"	1085	1052	0.970	457	2798
CH2CHCH3	Propene	1	A'	3272	3090	0.944	458	2799
		4	A'	3155	2954	0.936	458	2800
		7	A'	1545	1470	0.952	458	2801
		10	A'	1351	1297	0.960	458	2802
		13	A'	944	920	0.974	458	2803
		21	A"	207	174	0.841	458	2804
CH3OCH3	Dimethyl ether	2	A1	3028	2817	0.930	459	2805
		5	A1	1293	1244	0.962	459	2806
		8	A2	3073	2952	0.961	459	2807
		11	A2	224	203	0.908	459	2808
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3187	2989	0.938	460	2809
		4	A1	1748	1661	0.950	460	2810
		12	A2	1522	1459	0.959	460	2811
		15	A2	176	193	1.097	460	2812
		18	B1	1135	1079	0.951	460	2813
		21	B1	212	196	0.926	460	2814
		24	B2	3061	2893	0.945	460	2815
CH3CH2CHO	Propanal	3	A'	3057	2895	0.947	461	2816
		6	A'	1550	1460	0.942	461	2817
		14	A'	679	668	0.984	461	2818
		17	A"	3087	2942	0.953	461	2819
		20	A"	1172	1118	0.954	461	2820
		23	A"	235	220	0.934	461	2821
C4H9N	Pyrrolidine	2	A'	3165	2975	0.940	462	2822
		5	A'	2978	2824	0.948	462	2823
		8	A'	1433	1292	0.902	462	2824
		11	A'	1256	1181	0.940	462	2825
		19	A'	305	299	0.980	462	2826
		22	A"	3104	2879	0.927	462	2827
		25	A"	1535	1412	0.920	462	2828
		28	A"	1336	1211	0.907	462	2829
		31	A"	1157	1099	0.950	462	2830
C4H8O2	1,4-Dioxane	1	Ag	3146	2968	0.944	463	2831
		4	Ag	1460	1397	0.957	463	2832
		7	Ag	1043	1015	0.973	463	2833
		15	Au	1307	1256	0.961	463	2834
		18	Au	914	881	0.964	463	2835
		21	Bg	3038	2856	0.940	463	2836
		24	Bg	1260	1217	0.966	463	2837
		27	Bg	491	490	0.998	463	2838
		35	Bu	619	610	0.985	463	2839
CO2	Carbon dioxide	1	Σg	1345	1333	0.991	464	2840
C5H8	Cyclopentene	1	A'	3245	3066	0.945	465	2841
		4	A'	3092	2902	0.939	465	2842
		12	A'	1097	1048	0.956	465	2843
		15	A'	843	904	1.072	465	2844
		18	A'	156	254	1.628	465	2845
		21	A"	3054	2927	0.958	465	2846
		24	A"	1356	1356	1.000	465	2847
		32	A"	785	702	0.894	465	2848
C2H5N	Aziridine	6	A'	1269	1211	0.954	466	2849
		9	A'	894	856	0.957	466	2850
		12	A"	3161	3015	0.954	466	2851
		15	A"	1180	1131	0.959	466	2852
		18	A"	883	817	0.926	466	2853
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3281	3077	0.938	467	2854
		4	A1	728	711	0.977	467	2855
		7	A2	421	406	0.964	467	2856
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	3	Ag	1334	1274	0.955	468	2857
		6	Au	947	900	0.951	468	2858
		9	Bu	3280	3090	0.942	468	2859
		12	Bu	242	250	1.035	468	2860
C4H6	Bicyclo[1.1.0]butane	1	A1	3294	3131	0.951	469	2861
		4	A1	1575	1501	0.953	469	2862
		12	A2	946	909	0.960	469	2863
		15	B1	1199	1110	0.926	469	2864
		18	B1	768	737	0.959	469	2865
		21	B2	1538	1485	0.965	469	2866
		24	B2	975	935	0.960	469	2867
C5H8	Spiropentane	1	A1	3167	3000	0.947	470	2868
		4	A1	1078	1037	0.962	470	2869
		7	A2	1199	1174	0.979	470	2870
		10	B1	1210	1166	0.964	470	2871
		13	B2	3167	3000	0.947	470	2872
		21	E	1210	1150	0.950	470	2873
		24	E	805	780	0.969	470	2874
C8H8	cubane	2	A1g	1031	1002	0.972	471	2875
		5	Eg	1138	1083	0.951	471	2876
		9	T1g	1171	1130	0.965	471	2877
		10	T1u	3159	2978	0.943	471	2878
		11	T1u	1296	1230	0.949	471	2879
		12	T1u	878	853	0.971	471	2880
		13	T2g	3152	2970	0.942	471	2881
C3H6S	Thietane	6	A'	1532	1452	0.948	472	2882
		9	A'	1019	975	0.957	472	2883
		12	A'	718	700	0.975	472	2884
		15	A"	3182	2994	0.941	472	2885
		18	A"	1344	1281	0.953	472	2886
		21	A"	1061	1011	0.952	472	2887
C3H3NO	Isoxazole	1	A'	3335	3140	0.942	473	2888
		4	A'	1613	1653	1.025	473	2889
		7	A'	1261	1373	1.089	473	2890
		10	A'	1064	1089	1.023	473	2891
		18	A"	605	595	0.983	473	2892
C3H3NO	Oxazole	8	A'	1188	1139	0.959	474	2893
		11	A'	1086	1046	0.963	474	2894
		14	A"	855	907	1.061	474	2895
		17	A"	666	647	0.972	474	2896
C2H3N3	1H-1,2,4-Triazole	1	A'	3678			475	2897
		4	A'	1566	1540	0.983	475	2898
		7	A'	1334	1390	1.042	475	2899
		15	A"	834	885	1.061	475	2900
		18	A"	541	640	1.183	475	2901
C4H4N2	Pyridazine	4	A1	1497	1414	0.945	476	2902
		7	A1	1104	1063	0.963	476	2903
		10	A2	994	936	0.942	476	2904
		13	A2	372	421	1.131	476	2905
		16	B1	376	370	0.985	476	2906
		24	B2	632	664	1.050	476	2907
C4H4N2	1,3-Diazine	2	A1	3227	3053	0.946	477	2908
		5	A1	1454	1465	1.008	477	2909
		8	A1	1012	969	0.957	477	2910
		16	B1	353	347	0.982	477	2911
		19	B2	1518	1411	0.930	477	2912
		22	B2	1249	1158	0.927	477	2913
C4H4N2	Pyrazine	3	Ag	1273	1233	0.969	478	2914
		11	B1u	1175	1130	0.962	478	2915
		14	B2g	768	756	0.984	478	2916
		17	B2u	1266	1149	0.908	478	2917
		20	B3g	1594	1525	0.957	478	2918
		23	B3u	807	785	0.972	478	2919
C3H3N3	1,3,5-Triazine	6	A2"	941	925	0.983	479	2920
		10	E'	1460	1410	0.966	479	2921
		13	E"	1038	830	0.799	479	2922
N2H4	Hydrazine	5	A	1154	1076	0.932	480	2923
		8	B	3584	3350	0.935	480	2924
		11	B	1338	1275	0.953	480	2925
C2H5SC2H5	Diethyl sulfide	3	A1	3082	2853	0.926	481	2926
		11	A1	334	334	1.000	481	2927
		14	A2	3130	2930	0.936	481	2928
		17	A2	1068			481	2929
		20	A2	81			481	2930
		23	B1	1544	1450	0.939	481	2931
		26	B1	822	780	0.949	481	2932
		34	B2	1459	1380	0.946	481	2933
		37	B2	1017	974	0.958	481	2934
CF2O	Carbonic difluoride	3	A1	574	584	1.018	482	2935
		6	B2	613	626	1.021	482	2936
CF3CN	Acetonitrile, trifluoro-	1	A1	2322	2275	0.980	483	2937
		7	E	461	463	1.005	483	2938
C2H4S	Thiirane	12	B2	3180	3013	0.947	484	2939
CH3CF3	Ethane, 1,1,1-trifluoro-	4	A1	842	828	0.983	485	2940
		7	E	3213	3042	0.947	485	2941
		10	E	1007	964	0.957	485	2942
C4H2	Diacetylene	3	Σg	918	874	0.952	486	2943
		6	Πg	628	627	0.998	486	2944
CH2CCH2	allene	3	A1	1120	1073	0.958	487	2945
		6	B2	2072	1957	0.945	487	2946
		11	E	378	355	0.940	487	2947
CH2CO	Ketene	6	B1	530	528	0.996	488	2948
		9	B2	440	433	0.984	488	2949
C5H12	Propane, 2,2-dimethyl-	1	A1	3074	2909	0.946	489	2950
		4	A2	235	198	0.843	489	2951
		6	E	1542	1451	0.941	489	2952
		9	T1	3138	2975	0.948	489	2953
C6H6	Fulvene	3	A1	3191	3008	0.943	490	2954
		14	A2	689	666	0.967	490	2955
		17	B1	911	907	0.995	490	2956
		20	B1	204			490	2957
		23	B2	3246	3075	0.947	490	2958
		26	B2	1280	1232	0.962	490	2959
CH3CCCH3	2-Butyne	10	E'	1533	1456	0.950	491	2960
		13	E"	3143	2966	0.944	491	2961
		16	E"	317	371	1.169	491	2962
C3H6O	Oxetane	1	A1	3127	2959	0.946	492	2963
		4	A1	1541	1461	0.948	492	2964
		7	A1	942	1018	1.080	492	2965
		15	B1	1222	1225	1.003	492	2966
		18	B1	8i	90	-11.742	492	2967
		21	B2	1336	1458	1.091	492	2968
		24	B2	968	936	0.967	492	2969
ClCN	chlorocyanogen	3	Π	375	378	1.007	493	2970
C5H10	2-Butene, 2-methyl-	1	A'	3186	3024	0.949	494	2971
		9	A'	1550	1471	0.949	494	2972
C5H6	1,3-Cyclopentadiene	1	A1	3273	3091	0.944	495	2973
		4	A1	1580	1500	0.949	495	2974
		7	A1	1150	1106	0.962	495	2975
		10	A1	817	802	0.982	495	2976
		18	B1	689	664	0.964	495	2977
		21	B2	3239	3043	0.939	495	2978
		24	B2	1297	1239	0.955	495	2979
		27	B2	818	805	0.984	495	2980
CH3COF	Acetyl fluoride	2	A'	3109	2955	0.951	496	2981
		5	A'	1448	1378	0.951	496	2982
		8	A'	857	826	0.964	496	2983
		11	A"	3179	3004	0.945	496	2984
		14	A"	569	567	0.997	496	2985
CH2CHCHClCH3	1-Butene, 3-chloro-	1	A	3281	3088	0.941	497	2986
		4	A	3183	2990	0.939	497	2987
		7	A	3089	2927	0.948	497	2988
		18	A	1067	1025	0.960	497	2989
		21	A	955	931	0.975	497	2990
		24	A	643	625	0.973	497	2991
		27	A	308	305	0.990	497	2992
		30	A	102	92	0.901	497	2993
CH3CHCHCH3	2-Butene, (Z)-	2	A1	3176	2965	0.934	498	2994
		5	A1	1548	1448	0.935	498	2995
		13	A2	1082	1037	0.958	498	2996
		19	B1	1095	986	0.900	498	2997
		22	B2	3175	3033	0.955	498	2998
		25	B2	1540	1448	0.940	498	2999
CH2CCHCH3	1,2-Butadiene	7	A'	1516	1437	0.948	499	3000
		10	A'	1171	1132	0.967	499	3001
		13	A'	877	859	0.980	499	3002
		16	A"	3249	3061	0.942	499	3003
		19	A"	1087	1110	1.021	499	3004
CH3F	Methyl fluoride	6	E	1218	1182	0.971	500	3005
CH3PH2	Methyl phosphine	3	A'	2445	2297	0.939	501	3006
		6	A'	1156	1086	0.939	501	3007
		9	A'	692	677	0.979	501	3008
C5H8	1,2-Butadiene, 3-methyl-	8	A1	1344	1286	0.957	502	3009
		11	A1	343	349	1.019	502	3010
		14	A2	1028	985	0.958	502	3011
		17	B1	3239	3051	0.942	502	3012
		20	B1	1126	1068	0.949	502	3013
		23	B1	267	187	0.700	502	3014
		31	B2	879	848	0.965	502	3015
CH3NO3	Methyl nitrate	2	A'	3113	2941	0.945	503	3016
		5	A'	1497	1430	0.955	503	3017
		8	A'	1045	1017	0.973	503	3018
		11	A'	573	578	1.008	503	3019
		14	A"	1523	1455	0.955	503	3020
		17	A"	214			503	3021
C5H6S	Thiophene, 3-methyl-	3	A'	3240	3062	0.945	504	3022
		6	A'	1617	1543	0.954	504	3023
		9	A'	1463	1385	0.947	504	3024
		20	A'	321	329	1.026	504	3025
		23	A"	1085	1036	0.955	504	3026
		26	A"	679	685	1.009	504	3027
		29	A"	234	238	1.019	504	3028
CH3CHCHCH3	2-Butene, (E)-	2	Ag	3151	2954	0.938	505	3029
		10	Ag	506	501	0.991	505	3030
		13	Au	1098	1057	0.963	505	3031
		19	Bg	1087	1039	0.956	505	3032
		22	Bu	3175	3021	0.952	505	3033
		30	Bu	285	261	0.917	505	3034
CH3SCH2CH3	Ethane, (methylthio)-	6	A'	1555	1461	0.940	506	3035
		9	A'	1461	1377	0.943	506	3036
		12	A'	1119	1060	0.947	506	3037
		15	A'	748	727	0.972	506	3038
		18	A'	199	227	1.138	506	3039
		26	A"	1007	954	0.948	506	3040
		29	A"	173			506	3041
CH3ONO	Methyl nitrite	1	A'	3232	3037	0.939	507	3042
		4	A'	1536	1454	0.947	507	3043
		7	A'	1024	991	0.967	507	3044
		10	A'	357	346	0.969	507	3045
CH3SSCH3	Disulfide, dimethyl	2	A	3185	2983	0.936	508	3046
		5	A	1513	1419	0.938	508	3047
		13	A	100	117	1.170	508	3048
		16	B	3095	2915	0.942	508	3049
		19	B	1403	1303	0.929	508	3050
		22	B	710	691	0.974	508	3051
C6H10	2-Hexyne	2	A'	3142	2955	0.941	509	3052
		5	A'	3073	2903	0.945	509	3053
		13	A'	1461	1382	0.946	509	3054
		16	A'	1186	1135	0.957	509	3055
		19	A'	1066	1032	0.968	509	3056
		22	A'	466	478	1.026	509	3057
		25	A'	100	115	1.155	509	3058
		33	A"	1291	1231	0.953	509	3059
		36	A"	894	866	0.969	509	3060
		39	A"	250	238	0.951	509	3061
		42	A"	37			509	3062
C3H7N	Cyclopropylamine	2	A'	3281	3100	0.945	510	3063
		5	A'	1713	1617	0.944	510	3064
		13	A'	837	805	0.962	510	3065
		16	A"	3580	3412	0.953	510	3066
		19	A"	1500	1424	0.949	510	3067
		22	A"	1159	1026	0.885	510	3068
		25	A"	861	830	0.964	510	3069
C6H8	1,3,5-Hexatriene, (E)-	8	Ag	1355	1288	0.951	511	3070
		11	Ag	962	934	0.971	511	3071
		14	Au	1063	1013	0.953	511	3072
		17	Au	712	683	0.960	511	3073
		20	Bg	1032	988	0.957	511	3074
		23	Bg	619			511	3075
		31	Bu	1349	1295	0.960	511	3076
		34	Bu	995	963	0.968	511	3077
C4H6	Cyclobutene	1	A1	3250	3060	0.941	512	3078
		4	A1	1541	1450	0.941	512	3079
		7	A1	1024	1113	1.087	512	3080
		10	A2	1197	1276	1.066	512	3081
		13	A2	316	325	1.027	512	3082
		24	B2	866	740	0.854	512	3083
H2CS	Thioformaldehyde	2	A1	1547	1456	0.941	513	3084
		5	B2	3218	3025	0.940	513	3085
CH3SiH3	methyl silane	6	A2	196	187	0.952	514	3086
		8	E	2278	2169	0.952	514	3087
		11	E	919	868	0.944	514	3088
C4N2	2-Butynedinitrile	2	Σg	2157	2119	0.983	515	3089
		5	Σu	1186	1154	0.973	515	3090
		7	Πg	284	263	0.926	515	3091
MgO	magnesium oxide	1	Σ	863	785	0.909	516	3092
LiOH	lithium hydroxide	2	Σ	1005	871	0.866	517	3093
Si2H6	disilane	3	A1g	446	434	0.973	518	3094
		6	A2u	873	844	0.966	518	3095
		8	Eg	958	929	0.970	518	3096
		11	Eu	973	940	0.965	518	3097
CCl2	dichloromethylene	3	B2	739	758	1.026	519	3098
C5H10S	2H-Thiopyran, tetrahydro-	5	A'	3067	2878	0.938	520	3099
		8	A'	1532	1440	0.940	520	3100
		11	A'	1378	1299	0.943	520	3101
		14	A'	1113	1061	0.953	520	3102
		17	A'	856	826	0.965	520	3103
		25	A"	3114	2929	0.941	520	3104
		28	A"	1525	1433	0.940	520	3105
		31	A"	1405	1313	0.935	520	3106
		34	A"	1194	1141	0.955	520	3107
		37	A"	962	929	0.966	520	3108
C3H5	Allyl radical	10	B1	1027	968	0.942	521	3109
		13	B2	3297	3105	0.942	521	3110
		16	B2	1450	1389	0.958	521	3111
C5H8	1,3-Pentadiene, (E)-	5	A'	3171	3015	0.951	522	3112
		8	A'	1748	1661	0.950	522	3113
		11	A'	1488	1422	0.955	522	3114
		14	A'	1345	1299	0.966	522	3115
		17	A'	1122	1037	0.924	522	3116
		28	A"	918	899	0.979	522	3117
		31	A"	258	361	1.401	522	3118
CH2NH	Methanimine	4	A'	1724	1638	0.950	523	3119
		7	A'	1091	1058	0.970	523	3120
CF2	Difluoromethylene	2	A1	661	667	1.010	524	3121
CF3	Trifluoromethyl radical	3	E	1299	1260	0.970	525	3122
C4H9N	Cyclobutylamine	1	A'	3480	3345	0.961	526	3123
		4	A'	3117	2918	0.936	526	3124
		7	A'	1709	1614	0.945	526	3125
		10	A'	1419	1390	0.979	526	3126
		18	A'	845	752	0.889	526	3127
		21	A'	175	174	0.996	526	3128
		24	A"	3094	2957	0.956	526	3129
		27	A"	1306	1185	0.907	526	3130
		30	A"	1192			526	3131
		33	A"	939	883	0.940	526	3132
SF6	Sulfur Hexafluoride	2	Eg	660	642	0.972	527	3133
HCO	Formyl radical	3	A'	1146	1081	0.943	528	3134
ClNO	Nitrosyl chloride	1	A'	1875	1800	0.960	529	3135
C3H4	cyclopropene	3	A1	1741	1653	0.950	530	3136
		6	A1	949	905	0.953	530	3137
		9	B1	3160	2995	0.948	530	3138
		12	B2	3305	3124	0.945	530	3139
		15	B2	806	769	0.955	530	3140
C4H8O	Cyclobutanol	3	A'	3154	2979	0.945	531	3141
		6	A'	3087	2875	0.931	531	3142
		9	A'	1467	1393	0.950	531	3143
		17	A'	771	750	0.972	531	3144
		20	A'	191	170	0.889	531	3145
		23	A"	1523	1438	0.944	531	3146
		26	A"	1272	1160	0.912	531	3147
		29	A"	958	927	0.968	531	3148
NF2	Difluoroamino radical	3	B2	991	942	0.951	532	3149
CF	Fluoromethylidyne	1	Σ	1318	1308	0.992	533	3150
SiH2Cl2	dichlorosilane	3	A1	529	527	0.996	534	3151
		6	B1	2357	2237	0.949	534	3152
		9	B2	595	590	0.992	534	3153
CHOCHCHCH3	2-Butenal	9	A'	1459	1391	0.953	535	3154
		12	A'	1304	1253	0.961	535	3155
		15	A'	963	973	1.010	535	3156
		18	A'	209	230	1.099	535	3157
		21	A"	1094	1042	0.952	535	3158
C4H5N	Cyclopropanecarbonitrile	2	A'	3221	3052	0.948	536	3159
		10	A'	982	941	0.958	536	3160
		13	A'	530	527	0.995	536	3161
		16	A"	3195	3040	0.952	536	3162
		19	A"	1140	1070	0.938	536	3163
		22	A"	846	821	0.971	536	3164
C4H6	Methylenecyclopropane	3	A1	1860	1743	0.937	537	3165
		6	A1	1086	1036	0.954	537	3166
		9	A2	3231	3051	0.944	537	3167
		12	A2	630	616	0.978	537	3168
		15	B1	915	889	0.971	537	3169
		23	B2	924	792	0.858	537	3170
C5H12S	Propane, 2-methyl-2-(methylthio)-	5	A'	3094	2924	0.945	538	3171
		8	A'	1566	1460	0.932	538	3172
		11	A'	1533	1435	0.936	538	3173
		14	A'	1412	1318	0.933	538	3174
		17	A'	1078	1026	0.952	538	3175

How do we calculate the scaling factor?