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

Vibrational frequency scaling factors

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

Scale factor	How many		Source
	Molecules	Vibrations
0.952 ± 0.022	203	2898	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	2	A1	1790	1746	0.975	1	1
		5	B2	3045	2843	0.934	1	2
CCl4	Carbon tetrachloride	1	A1	461	459	0.995	2	3
		2	E	220	217	0.987	2	4
		3	T2	778	776	0.998	2	5
		4	T2	322	314	0.974	2	6
C3H4O2	β–Propiolactone	1	A'	3139	3001	0.956	3	7
		4	A'	1551	1475	0.951	3	8
		7	A'	1247	1199	0.962	3	9
		9	A'	1026	1005	0.979	3	10
		10	A'	943	924	0.980	3	11
		12	A'	748	746	0.997	3	12
		13	A'	489	513	1.049	3	13
		15	A"	3196	3000	0.939	3	14
		16	A"	1215	1184	0.974	3	15
		18	A"	1073	1046	0.975	3	16
		21	A"	178	113	0.634	3	17
CH3CH2OH	Ethanol	1	A'	3862	3653	0.946	4	18
		3	A'	3083	2939	0.953	4	19
		6	A'	1528	1464	0.958	4	20
		9	A'	1271	1256	0.988	4	21
		12	A'	911	888	0.974	4	22
		14	A"	3173	2991	0.943	4	23
		15	A"	3073	2910	0.947	4	24
		17	A"	1314	1275	0.970	4	25
		18	A"	1196	1161	0.971	4	26
		20	A"	287			4	27
		21	A"	239			4	28
HCOOH	Formic acid	1	A'	3763	3570	0.949	5	29
		3	A'	1804	1770	0.981	5	30
		4	A'	1415	1387	0.980	5	31
		6	A'	1136	1105	0.973	5	32
		7	A'	622	625	1.005	5	33
		9	A"	685	638	0.931	5	34
CH3COOH	Acetic acid	1	A'	3779	3583	0.948	6	35
		4	A'	1813	1788	0.986	6	36
		7	A'	1348	1264	0.938	6	37
		10	A'	870	847	0.973	6	38
		12	A'	424			6	39
		13	A"	3176	2996	0.943	6	40
		15	A"	1079	1048	0.971	6	41
		16	A"	666	642	0.964	6	42
		18	A"	67	93	1.390	6	43
CH3OH	Methyl alcohol	2	A'	3183	3000	0.943	7	44
		5	A'	1505	1455	0.967	7	45
		8	A'	1058	1033	0.976	7	46
		10	A"	1526	1477	0.968	7	47
		11	A"	1188	1165	0.981	7	48
CH3COCH3	Acetone	3	A1	1774	1731	0.976	8	49
		3	A'	3028	1731	0.572	8	50
		5	A1	1413	1364	0.965	8	51
		5	A'	1500	1364	0.909	8	52
		6	A1	1097	1066	0.972	8	53
		6	A'	1426	1066	0.748	8	54
		8	A1	382	385	1.009	8	55
		8	A'	1118	385	0.344	8	56
		9	A2	3142	2963	0.943	8	57
		9	A'	990	2963	2.994	8	58
		11	A2	899	877	0.975	8	59
		11	A'	398	877	2.202	8	60
		12	A2	38i	77	-2.039	8	61
		12	A'	324	77	0.238	8	62
		14	B1	1513	1454	0.961	8	63
		14	A"	3179	1454	0.457	8	64
		15	B1	1131	1091	0.965	8	65
		15	A"	3135	1091	0.348	8	66
		17	B1	125	125	1.003	8	67
		17	A"	1503	125	0.083	8	68
		20	B2	1488	1410	0.948	8	69
		20	A"	1147	1410	1.229	8	70
		23	B2	906	891	0.984	8	71
		23	A"	360	891	2.478	8	72
CHCl3	Chloroform	2	A1	681	680	0.998	9	73
		6	E	266	260	0.977	9	74
C6H6	Benzene	3	A2g	1389	1326	0.955	10	75
		5	B1u	3208	3068	0.956	10	76
		6	B1u	1013	1010	0.997	10	77
		8	B2g	551	703	1.275	10	78
		9	B2u	1380	1310	0.949	10	79
		11	E1g	857	849	0.990	10	80
		13	E1u	1523	1486	0.976	10	81
		14	E1u	1066	1038	0.974	10	82
		17	E2g	1208	1178	0.975	10	83
		20	E2u	398	410	1.029	10	84
CH3CCl3	Ethane, 1,1,1-trichloro-	2	A1	1447	1386	0.958	11	85
		4	A1	530	526	0.992	11	86
		5	A1	353	344	0.975	11	87
		7	E	3200	3014	0.942	11	88
		9	E	1126	1088	0.966	11	89
		10	E	721	724	1.004	11	90
CH4	Methane	1	A1	3075	2917	0.949	12	91
		3	T2	3198	3019	0.944	12	92
C2H6	Ethane	2	A1g	1454	1388	0.954	13	93
		4	A1u	318	289	0.909	13	94
		5	A2u	3075	2915	0.948	13	95
		7	Eg	3138	2969	0.946	13	96
		9	Eg	1240	1190	0.960	13	97
		10	Eu	3160	2974	0.941	13	98
C2H4	Ethylene	2	Ag	1701	1623	0.954	14	99
		5	B1u	3184	2989	0.939	14	100
		8	B2u	3292	3105	0.943	14	101
		11	B3g	1253	1217	0.972	14	102
C2H2	Acetylene	2	Σg	2031	1974	0.972	15	103
		4	Πg	556	612	1.100	15	104
CH3Cl	Methyl chloride	2	A1	1425	1355	0.951	16	105
		6	E	1053	1015	0.964	16	106
CH3NH2	methyl amine	1	A'	3552	3361	0.946	17	107
		4	A'	1691	1623	0.960	17	108
		7	A'	1186	1130	0.952	17	109
		10	A"	3647	3427	0.940	17	110
		13	A"	1361	1335	0.981	17	111
		15	A"	318	268	0.843	17	112
HCN	Hydrogen cyanide	1	Σ	3488	3312	0.950	18	113
		2	Σ	2131	2089	0.980	18	114
CH3SH	Methanethiol	3	A'	2745	2597	0.946	19	115
		6	A'	1123	1074	0.956	19	116
		9	A"	3193	3000	0.940	19	117
		11	A"	998	976	0.977	19	118
C3H8	Propane	1	A1	3146	2977	0.946	20	119
		3	A1	3067	2887	0.941	20	120
		4	A1	1538	1476	0.960	20	121
		6	A1	1447	1392	0.962	20	122
		7	A1	1195	1158	0.969	20	123
		9	A1	370	369	0.996	20	124
		10	A2	3136	2967	0.946	20	125
		12	A2	1332	1278	0.960	20	126
		15	B1	3145	2973	0.945	20	127
		18	B1	1234	1192	0.966	20	128
		21	B2	3144	2968	0.944	20	129
		23	B2	1523	1464	0.961	20	130
		24	B2	1433	1378	0.962	20	131
		26	B2	1078	1054	0.978	20	132
		27	B2	943	922	0.978	20	133
CH3CCH	propyne	1	A1	3509	3334	0.950	21	134
		4	A1	1440	1382	0.960	21	135
		8	E	1070	1053	0.984	21	136
		9	E	602	633	1.051	21	137
CH3CH2Cl	Ethyl chloride	3	A'	3082	2881	0.935	22	138
		5	A'	1518	1448	0.954	22	139
		6	A'	1443	1385	0.960	22	140
		8	A'	1107	1081	0.977	22	141
		9	A'	1000	974	0.974	22	142
		11	A'	336	336	1.000	22	143
		12	A"	3202	3014	0.941	22	144
		14	A"	1511	1448	0.958	22	145
		17	A"	801	786	0.981	22	146
CH2CHCl	Ethene, chloro-	1	A'	3306	3121	0.944	23	147
		3	A'	3207	3030	0.945	23	148
		6	A'	1328	1279	0.963	23	149
		9	A'	403	395	0.980	23	150
		12	A"	634	620	0.977	23	151
CH2CHF	Ethene, fluoro-	1	A'	3325	3115	0.937	24	152
		3	A'	3222	3052	0.947	24	153
		4	A'	1719	1654	0.962	24	154
		6	A'	1344	1306	0.972	24	155
		7	A'	1167	1156	0.991	24	156
		9	A'	482	483	1.002	24	157
		10	A"	962	940	0.977	24	158
		12	A"	724	711	0.982	24	159
CH3CH2NH2	Ethylamine	1	A'	3532	3345	0.947	25	160
		4	A'	3060	2860	0.935	25	161
		6	A'	1530	1487	0.972	25	162
		7	A'	1513	1465	0.968	25	163
		9	A'	1401	1397	0.997	25	164
		10	A'	1159	1016	0.877	25	165
		12	A'	901	892	0.990	25	166
		13	A'	850	773	0.910	25	167
		15	A"	3627	3412	0.941	25	168
		18	A"	1520	1455	0.957	25	169
		21	A"	1014	1117	1.101	25	170
		24	A"	255	218	0.853	25	171
CH3CN	Acetonitrile	1	A1	3099	2954	0.953	26	172
		2	A1	2303	2267	0.984	26	173
		4	A1	932	920	0.987	26	174
		6	E	1502	1448	0.964	26	175
CH3CHO	Acetaldehyde	1	A'	3198	3014	0.942	27	176
		3	A'	2957	2716	0.918	27	177
		4	A'	1790	1743	0.974	27	178
		6	A'	1439	1395	0.970	27	179
		7	A'	1406	1352	0.962	27	180
		9	A'	904	867	0.960	27	181
		12	A"	1496	1431	0.956	27	182
		15	A"	144	150	1.039	27	183
CH3CH2SH	ethanethiol	2	A'	3103	2872	0.925	28	184
		5	A'	1530	1453	0.950	28	185
		8	A'	1337	1309	0.979	28	186
		10	A'	1011	978	0.967	28	187
		11	A'	879	870	0.990	28	188
		13	A'	308	332	1.079	28	189
		14	A"	3172	2966	0.935	28	190
		16	A"	1519	1453	0.956	28	191
		17	A"	1288	1269	0.985	28	192
		19	A"	804	745	0.926	28	193
CH2Cl2	Methylene chloride	2	A1	1491	1467	0.984	29	194
		3	A1	720	717	0.996	29	195
		5	A2	1201	1153	0.960	29	196
		6	B1	3252	3040	0.935	29	197
		8	B2	1335	1268	0.950	29	198
		9	B2	759	758	0.999	29	199
CH2F2	Methane, difluoro-	1	A1	3131	2948	0.941	30	200
		2	A1	1555	1508	0.969	30	201
		4	A1	514	529	1.029	30	202
		5	A2	1280	1262	0.986	30	203
		7	B1	1186	1178	0.993	30	204
		8	B2	1471	1435	0.975	30	205
CHONH2	formamide	1	A'	3776	3564	0.944	31	206
		2	A'	3627	3439	0.948	31	207
		4	A'	1789	1754	0.981	31	208
		5	A'	1639	1577	0.962	31	209
		7	A'	1282	1258	0.982	31	210
		8	A'	1061	1046	0.985	31	211
		10	A"	1040	1021	0.982	31	212
HNCO	Isocyanic acid	2	A'	2318	2269	0.979	32	213
		5	A'	563	577	1.025	32	214
CS2	Carbon disulfide	1	Σg	668	658	0.985	33	215
		2	Σu	1561	1535	0.983	33	216
CH3SCH3	Dimethyl sulfide	2	A1	3075	2930	0.953	34	217
		5	A1	1076	973	0.905	34	218
		8	A2	3165	2952	0.933	34	219
		10	A2	973	919	0.944	34	220
		13	B1	1493	1439	0.964	34	221
		14	B1	1011	973	0.962	34	222
		16	B2	3184	2998	0.942	34	223
		17	B2	3078	2930	0.952	34	224
		19	B2	1383	1315	0.951	34	225
C3H6	Cyclopropane	2	A1'	1552	1479	0.953	35	226
		3	A1'	1231	1188	0.965	35	227
		5	A2'	1103	1070	0.970	35	228
		6	A2"	3280	3103	0.946	35	229
		8	E'	3177	3025	0.952	35	230
		11	E'	896	866	0.967	35	231
		14	E"	755	739	0.979	35	232
C2H4O	Ethylene oxide	3	A1	1311	1271	0.969	36	233
		6	A2	3235	3063	0.947	36	234
		8	A2	1052	860	0.817	36	235
		9	B1	3249	3065	0.943	36	236
		11	B1	828	822	0.992	36	237
		12	B2	3145	3006	0.956	36	238
		14	B2	1170	1151	0.984	36	239
		15	B2	841	892	1.061	36	240
CH3CH(CH3)CH3	Isobutane	2	A1	3064	2904	0.948	37	241
		5	A1	1453	1394	0.960	37	242
		7	A1	810	797	0.983	37	243
		8	A1	439	426	0.971	37	244
		10	A2	1507	1475	0.979	37	245
		11	A2	967	966	0.999	37	246
		13	E	3143	2962	0.943	37	247
		16	E	1532	1477	0.964	37	248
		19	E	1378	1330	0.965	37	249
		20	E	1210	1166	0.964	37	250
		22	E	936	918	0.981	37	251
		23	E	366	367	1.002	37	252
CH3CHClCH3	Propane, 2-chloro-	2	A'	3160	2955	0.935	38	253
		3	A'	3133	2927	0.934	38	254
		5	A'	1532	1472	0.961	38	255
		8	A'	1318	1270	0.964	38	256
		11	A'	908	888	0.977	38	257
		14	A'	342	336	0.982	38	258
		16	A"	3177	2997	0.943	38	259
		17	A"	3153	2985	0.947	38	260
		19	A"	1512	1472	0.974	38	261
		20	A"	1507	1454	0.965	38	262
		22	A"	1378	1334	0.968	38	263
		23	A"	1166	1123	0.963	38	264
		25	A"	955	936	0.980	38	265
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3223	3035	0.942	39	266
		4	A1	608	603	0.991	39	267
		7	B1	886	875	0.988	39	268
		10	B2	1115	1095	0.982	39	269
		12	B2	382	372	0.973	39	270
CH3COCl	Acetyl Chloride	3	A'	1860	1818	0.978	40	271
		5	A'	1418	1368	0.965	40	272
		6	A'	1136	1108	0.976	40	273
		8	A'	611	604	0.989	40	274
		9	A'	442	445	1.007	40	275
		11	A"	3183	2990	0.939	40	276
		12	A"	1494	1431	0.958	40	277
		14	A"	519	518	0.999	40	278
CH3CHF2	Ethane, 1,1-difluoro-	1	A'	3197	3015	0.943	41	279
		3	A'	3100	2964	0.956	41	280
		6	A'	1406	1357	0.965	41	281
		9	A'	878	868	0.988	41	282
		12	A"	3190			41	283
		14	A"	1395	1362	0.976	41	284
		15	A"	1147	1135	0.989	41	285
		17	A"	383			41	286
		18	A"	237			41	287
CH2CF2	Ethene, 1,1-difluoro-	2	A1	1786	1728	0.968	42	288
		4	A1	930	926	0.996	42	289
		5	A1	537	550	1.025	42	290
		7	B1	819	803	0.980	42	291
		8	B1	607	611	1.006	42	292
		10	B2	1309	1302	0.995	42	293
		11	B2	968	955	0.986	42	294
CCl2O	Phosgene	1	A1	1847	1827	0.989	43	295
		3	A1	310	285	0.920	43	296
		4	B1	587	580	0.988	43	297
		6	B2	445	440	0.989	43	298
CHF3	Methane, trifluoro-	2	A1	1134	1117	0.985	44	299
		3	A1	685	700	1.022	44	300
		5	E	1154	1152	0.998	44	301
		6	E	495	507	1.025	44	302
N(CH3)3	Trimethylamine	2	A1	2966	2775	0.936	45	303
		3	A1	1529	1459	0.954	45	304
		5	A1	1225	1186	0.968	45	305
		6	A1	844	828	0.981	45	306
		8	A2	3158	2977	0.943	45	307
		11	A2	253	255	1.008	45	308
		13	E	3109	2953	0.950	45	309
		16	E	1508	1444	0.957	45	310
		17	E	1464	1409	0.963	45	311
		19	E	1137	1103	0.971	45	312
		20	E	1074	1043	0.972	45	313
CFCl3	Trichloromonofluoromethane	1	A1	1072	1085	1.012	46	314
		3	A1	358	350	0.979	46	315
		5	E	399	394	0.987	46	316
CF2Cl2	difluorodichloromethane	2	A1	660	667	1.010	47	317
		3	A1	454	458	1.009	47	318
		5	A2	321	322	1.002	47	319
		6	B1	919	902	0.981	47	320
		8	B2	1149	1159	1.009	47	321
		9	B2	434	446	1.027	47	322
CF3Cl	Methane, chlorotrifluoro-	1	A1	1107	1105	0.998	48	323
		3	A1	474	476	1.003	48	324
		5	E	548	563	1.027	48	325
CF4	Carbon tetrafluoride	1	A1	896	909	1.015	49	326
		3	T2	1271	1280	1.007	49	327
		4	T2	614	631	1.027	49	328
C2F6	hexafluoroethane	1	A1g	1426	1420	0.996	50	329
		3	A1g	345	349	1.011	50	330
		4	A1u	64	68	1.067	50	331
		6	A2u	699	714	1.022	50	332
		7	Eg	1230	1237	1.006	50	333
		8	Eg	608	620	1.020	50	334
		11	Eu	509	523	1.027	50	335
C5H8	1,3-Butadiene, 2-methyl-	1	A'	3287	3095	0.942	51	336
		3	A'	3201	3000	0.937	51	337
		4	A'	3188	3000	0.941	51	338
		6	A'	3167	2984	0.942	51	339
		7	A'	3071	2904	0.946	51	340
		9	A'	1666	1607	0.965	51	341
		12	A'	1453	1389	0.956	51	342
		15	A'	1337	1303	0.974	51	343
		18	A'	976	953	0.976	51	344
		20	A'	536	530	0.989	51	345
		21	A'	427	396	0.927	51	346
		23	A"	3133	2949	0.941	51	347
		24	A"	1505	1451	0.964	51	348
		26	A"	1022	991	0.970	51	349
		27	A"	921	907	0.985	51	350
		29	A"	775	757	0.977	51	351
		32	A"	198	153	0.772	51	352
CHOCH(CH3)CH3	Propanal, 2-methyl-	1	A'	3159	2974	0.941	52	353
		4	A'	3071	2876	0.936	52	354
		6	A'	1781	1752	0.984	52	355
		7	A'	1537	1474	0.959	52	356
		9	A'	1447	1399	0.967	52	357
		10	A'	1425	1381	0.969	52	358
		12	A'	1200	1182	0.985	52	359
		13	A'	1197	1138	0.951	52	360
		15	A'	856	800	0.934	52	361
		16	A'	546	632	1.157	52	362
		18	A'	335	272	0.812	52	363
		21	A"	3145	2982	0.948	52	364
		24	A"	1513	1452	0.959	52	365
		27	A"	1149	1109	0.966	52	366
		29	A"	966	942	0.976	52	367
		30	A"	943	933	0.989	52	368
		32	A"	211	227	1.076	52	369
		33	A"	64	75	1.170	52	370
CH2ClCHClCH3	Propane, 1,2-dichloro-	1	A	3217	3022	0.939	53	371
		2	A	3184	3004	0.943	53	372
		4	A	3151	2970	0.943	53	373
		5	A	3141	2949	0.939	53	374
		7	A	1523	1462	0.960	53	375
		10	A	1443	1391	0.964	53	376
		13	A	1290	1238	0.960	53	377
		16	A	1110	1076	0.970	53	378
		18	A	931	890	0.956	53	379
		19	A	887	850	0.958	53	380
		21	A	684	685	1.001	53	381
		22	A	417	417	0.999	53	382
		24	A	285	285	1.000	53	383
		25	A	257	250	0.974	53	384
		27	A	113	108	0.955	53	385
CH3COCH2CH3	2-Butanone	2	A'	3167	2983	0.942	54	386
		5	A'	3058	2884	0.943	54	387
		8	A'	1494	1422	0.952	54	388
		11	A'	1415	1346	0.951	54	389
		14	A'	1123	1089	0.970	54	390
		16	A'	957	939	0.981	54	391
		17	A'	774	760	0.982	54	392
		19	A'	405	413	1.019	54	393
		20	A'	248	260	1.047	54	394
		22	A"	3146	2983	0.948	54	395
		23	A"	3093	2941	0.951	54	396
		25	A"	1503	1413	0.940	54	397
		28	A"	963	952	0.988	54	398
		31	A"	209	201	0.963	54	399
CHClCCl2	Trichloroethylene	2	A'	1653	1586	0.959	55	400
		3	A'	1301	1247	0.959	55	401
		5	A'	854	840	0.983	55	402
		6	A'	638	630	0.987	55	403
		8	A'	282	277	0.981	55	404
		11	A"	455	451	0.991	55	405
C6H5CHO	benzaldehyde	1	A'	3247	3099	0.954	56	406
		3	A'	3232	3081	0.953	56	407
		4	A'	3221	3043	0.945	56	408
		6	A'	2962	2806	0.947	56	409
		9	A'	1640	1603	0.977	56	410
		12	A'	1434	1387	0.967	56	411
		15	A'	1239	1202	0.970	56	412
		17	A'	1195	1158	0.969	56	413
		18	A'	1110	1074	0.968	56	414
		20	A'	1018	996	0.979	56	415
		21	A'	842	825	0.980	56	416
		23	A'	628	617	0.982	56	417
		24	A'	443	437	0.987	56	418
		26	A"	1016	1003	0.987	56	419
		27	A"	976	996	1.021	56	420
		29	A"	924	918	0.993	56	421
		32	A"	628	688	1.095	56	422
		35	A"	226	217	0.959	56	423
CH2CHCHCH2	1,3-Butadiene	3	Ag	3180	2992	0.941	57	424
		6	Ag	1326	1280	0.965	57	425
		9	Ag	518	512	0.989	57	426
		11	Au	924	908	0.982	57	427
		12	Au	536	522	0.973	57	428
		14	Bg	993	976	0.983	57	429
		15	Bg	926	912	0.985	57	430
		17	Bu	3284	3101	0.944	57	431
		18	Bu	3193	3055	0.957	57	432
		20	Bu	1659	1596	0.962	57	433
		23	Bu	1013	990	0.977	57	434
CHCCH2CH3	1-Butyne	1	A'	3504	3332	0.951	58	435
		2	A'	3164	2988	0.944	58	436
		4	A'	3076			58	437
		5	A'	2189	2116	0.967	58	438
		7	A'	1505	1446	0.961	58	439
		10	A'	1106	1070	0.968	58	440
		13	A'	617	634	1.027	58	441
		16	A"	3172	2988	0.942	58	442
		18	A"	1522	1462	0.960	58	443
		19	A"	1303	1261	0.968	58	444
		21	A"	798	782	0.980	58	445
		22	A"	608	630	1.037	58	446
		24	A"	223	213	0.955	58	447
CH2ClCH2Cl	Ethane, 1,2-dichloro-	2	Ag	1518	1445	0.952	59	448
		4	Ag	1082	1052	0.973	59	449
		5	Ag	779	754	0.968	59	450
		7	Au	3229	3005	0.931	59	451
		8	Au	1168	1123	0.961	59	452
		10	Au	120	123	1.024	59	453
		11	Bg	3208	3005	0.937	59	454
		13	Bg	1039	989	0.952	59	455
		16	Bu	1293	1232	0.953	59	456
C3H3N	acrylonitrile	1	A'	3309	3125	0.944	60	457
		4	A'	2272	2239	0.986	60	458
		7	A'	1333	1282	0.962	60	459
		10	A'	569	570	1.002	60	460
		12	A"	1005	972	0.967	60	461
		13	A"	981	954	0.973	60	462
		15	A"	338	362	1.072	60	463
C3H6O	2-Propen-1-ol	1	A	3857	3675	0.953	61	464
		3	A	3207	3022	0.942	61	465
		4	A	3185	2995	0.940	61	466
		6	A	3030	2866	0.946	61	467
		7	A	1723	1654	0.960	61	468
		9	A	1490	1414	0.949	61	469
		12	A	1287	1293	1.005	61	470
		15	A	1058	1110	1.049	61	471
		18	A	952	919	0.965	61	472
		21	A	447	554	1.240	61	473
		23	A	253	277	1.095	61	474
		24	A	114	188	1.645	61	475
C2H2O2	Ethanedial	2	Ag	1778	1745	0.981	62	476
		3	Ag	1390	1338	0.963	62	477
		5	Ag	559	551	0.985	62	478
		6	Au	818	801	0.979	62	479
		8	Bg	1073	1048	0.977	62	480
		11	Bu	1350	1312	0.972	62	481
CH3OCHO	methyl formate	2	A'	3128	2969	0.949	63	482
		5	A'	1524	1454	0.954	63	483
		7	A'	1409	1371	0.973	63	484
		8	A'	1247	1207	0.968	63	485
		10	A'	938	925	0.987	63	486
		11	A'	770	767	0.996	63	487
		13	A"	3195	3012	0.943	63	488
		14	A"	1514	1443	0.953	63	489
		16	A"	1038	1032	0.994	63	490
C6H5Cl	chlorobenzene	1	A1	3252	3084	0.948	64	491
		2	A1	3241	3054	0.942	64	492
		4	A1	1642	1586	0.966	64	493
		5	A1	1524	1483	0.973	64	494
		7	A1	1117	1092	0.978	64	495
		8	A1	1049	1025	0.978	64	496
		10	A1	715	706	0.987	64	497
		13	A2	838	832	0.993	64	498
		16	B1	894	902	1.009	64	499
		19	B1	454	467	1.027	64	500
		22	B2	3229	3067	0.950	64	501
		24	B2	1489	1448	0.973	64	502
		25	B2	1375	1326	0.964	64	503
		27	B2	1194	1157	0.969	64	504
		28	B2	1106	1068	0.966	64	505
		30	B2	299	295	0.987	64	506
C5H12	Pentane	1	A1	3145	2973	0.945	65	507
		4	A1	3042	2866	0.942	65	508
		7	A1	1513	1450	0.958	65	509
		10	A1	1179	1144	0.970	65	510
		12	A1	886	867	0.978	65	511
		13	A1	402	401	0.997	65	512
		15	A2	3141	2967	0.945	65	513
		16	A2	3091	2908	0.941	65	514
		18	A2	1345	1346	1.000	65	515
		19	A2	1285	1269	0.988	65	516
		21	A2	777	766	0.986	65	517
		24	B1	3142	2965	0.944	65	518
		27	B1	1525	1469	0.963	65	519
		30	B1	879	858	0.976	65	520
		32	B1	243	215	0.884	65	521
		33	B1	116	88	0.756	65	522
		35	B2	3066	2879	0.939	65	523
		36	B2	3053	2866	0.939	65	524
		38	B2	1515	1456	0.961	65	525
		39	B2	1436	1389	0.967	65	526
		41	B2	1307	1269	0.971	65	527
		44	B2	940	910	0.968	65	528
CH3CH2CH2CN	Butanenitrile	2	A'	3094	2895	0.936	66	529
		5	A'	2290	2263	0.988	66	530
		7	A'	1521	1457	0.958	66	531
		8	A'	1498	1438	0.960	66	532
		10	A'	1409	1346	0.955	66	533
		11	A'	1322	1334	1.009	66	534
		13	A'	1065	1053	0.989	66	535
		14	A'	965	920	0.954	66	536
		16	A'	522	551	1.055	66	537
		19	A"	3155	2986	0.946	66	538
		22	A"	1527	1469	0.962	66	539
		25	A"	1144	1083	0.947	66	540
		28	A"	372	370	0.995	66	541
		30	A"	97			66	542
C3H2N2	Malononitrile	1	A1	3097	2935	0.948	67	543
		2	A1	2308	2275	0.986	67	544
		4	A1	904	890	0.984	67	545
		5	A1	573	582	1.015	67	546
		7	A2	1255	1220	0.972	67	547
		10	B1	949	933	0.983	67	548
		13	B2	1359	1318	0.970	67	549
C4H5N	Pyrrole	2	A1	3312	3149	0.951	68	550
		5	A1	1442	1401	0.971	68	551
		8	A1	1048	1017	0.970	68	552
		11	A2	676	692	1.024	68	553
		13	B1	816	827	1.013	68	554
		14	B1	726	722	0.995	68	555
		16	B1	461	475	1.030	68	556
		17	B2	3306	3143	0.951	68	557
		19	B2	1586	1519	0.957	68	558
		20	B2	1476	1424	0.965	68	559
		22	B2	1176	1134	0.965	68	560
		23	B2	1080	1049	0.972	68	561
C4H8O	Furan, tetrahydro-	1	A	3147	2962	0.941	69	562
		2	A	3127	2941	0.940	69	563
		4	A	3054	2875	0.941	69	564
		7	A	1415	1365	0.965	69	565
		10	A	1207	1178	0.976	69	566
		13	A	941	919	0.977	69	567
		15	A	856	840	0.981	69	568
		16	A	672	657	0.977	69	569
		18	B	3157	2972	0.941	69	570
		19	B	3126	2934	0.939	69	571
		21	B	3049	2858	0.937	69	572
		22	B	1550	1477	0.953	69	573
		24	B	1385	1334	0.963	69	574
		27	B	1193	1162	0.974	69	575
		30	B	924	910	0.985	69	576
		33	B	54	137	2.532	69	577
C4H4O	Furan	2	A1	3305	3140	0.950	70	578
		5	A1	1172	1140	0.973	70	579
		8	A1	882	871	0.987	70	580
		10	A2	717	728	1.015	70	581
		11	A2	597	603	1.010	70	582
		13	B1	753	745	0.989	70	583
		14	B1	614	613	0.999	70	584
		16	B2	3294	3129	0.950	70	585
		17	B2	1601	1556	0.972	70	586
		19	B2	1220	1180	0.967	70	587
C4H4S	Thiophene	1	A1	3298	3126	0.948	71	588
		3	A1	1464	1409	0.962	71	589
		6	A1	1067	1036	0.971	71	590
		9	A2	889	867	0.975	71	591
		12	B1	867	839	0.968	71	592
		14	B1	449	452	1.007	71	593
		15	B2	3296	3125	0.948	71	594
		17	B2	1561	1504	0.964	71	595
		18	B2	1294	1256	0.971	71	596
		20	B2	887	903	1.018	71	597
		21	B2	756	751	0.993	71	598
C6H14	Hexane	3	Ag	3057	2863	0.937	72	599
		6	Ag	1518	1460	0.962	72	600
		8	Ag	1438	1397	0.972	72	601
		9	Ag	1427	1366	0.958	72	602
		11	Ag	1175	1140	0.970	72	603
		12	Ag	1091	1065	0.976	72	604
		14	Ag	919	901	0.981	72	605
		15	Ag	370	371	1.002	72	606
		17	Au	3142	2967	0.944	72	607
		18	Au	3108	2936	0.945	72	608
		20	Au	1526	1460	0.957	72	609
		23	Au	1024	1010	0.986	72	610
		26	Au	255	216	0.846	72	611
		29	Bg	3141	2966	0.944	72	612
		31	Bg	3069	2908	0.948	72	613
		32	Bg	1526	1460	0.957	72	614
		34	Bg	1323	1283	0.970	72	615
		35	Bg	1226	1168	0.953	72	616
		37	Bg	755	740	0.980	72	617
		38	Bg	244	208	0.851	72	618
		40	Bu	3145	2967	0.944	72	619
		43	Bu	3043	2851	0.937	72	620
		46	Bu	1512	1452	0.961	72	621
		49	Bu	1286	1249	0.971	72	622
		51	Bu	1070	1035	0.967	72	623
		52	Bu	903	888	0.983	72	624
		54	Bu	133	139	1.048	72	625
C4H4N2	Succinonitrile	1	Ag	3103	2947	0.950	73	626
		2	Ag	2295	2254	0.982	73	627
		4	Ag	1406	1328	0.945	73	628
		7	Ag	508	508	1.001	73	629
		10	Au	1221	1197	0.980	73	630
		13	Au	78			73	631
		15	Bg	1331	1226	0.921	73	632
		16	Bg	1050	951	0.906	73	633
		18	Bu	3111	2965	0.953	73	634
		19	Bu	2297	2255	0.982	73	635
		21	Bu	1309	1270	0.970	73	636
		22	Bu	936	917	0.980	73	637
		24	Bu	128			73	638
C5H5N	Pyridine	1	A1	3245	3094	0.953	74	639
		4	A1	1641	1584	0.965	74	640
		6	A1	1252	1218	0.973	74	641
		7	A1	1100	1072	0.974	74	642
		9	A1	1011	991	0.980	74	643
		10	A1	613	601	0.981	74	644
		12	A2	890	880	0.989	74	645
		13	A2	377	373	0.989	74	646
		15	B1	948	937	0.988	74	647
		16	B1	744	744	1.000	74	648
		18	B1	408	403	0.987	74	649
		21	B2	1635	1581	0.967	74	650
		24	B2	1328	1227	0.924	74	651
		27	B2	668	652	0.976	74	652
C3H6O3	1,3,5-Trioxane	3	A1	1546	1477	0.955	75	653
		6	A1	756	749	0.991	75	654
		8	A2	1412			75	655
		9	A2	1260	1255	0.996	75	656
		11	E	3211	3020	0.940	75	657
		13	E	1528	1477	0.967	75	658
		14	E	1454	1412	0.971	75	659
		17	E	1088	1068	0.982	75	660
		20	E	296	307	1.039	75	661
C5H11N	Piperidine	1	A'	3563	3341	0.938	76	662
		1	A'	3539	3341	0.944	76	663
		2	A'	3122	2947	0.944	76	664
		2	A'	3120	2947	0.945	76	665
		4	A'	3104	2917	0.940	76	666
		4	A'	3098	2917	0.941	76	667
		5	A'	3069	2892	0.942	76	668
		5	A'	3056	2892	0.946	76	669
		7	A'	2951	2730	0.925	76	670
		7	A'	3048	2730	0.896	76	671
		10	A'	1509	1444	0.957	76	672
		10	A'	1507	1444	0.958	76	673
		13	A'	1328	1346	1.013	76	674
		13	A'	1354	1346	0.994	76	675
		16	A'	1074	1035	0.964	76	676
		16	A'	1059	1035	0.977	76	677
		18	A'	917	906	0.988	76	678
		18	A'	924	906	0.980	76	679
		19	A'	883	853	0.966	76	680
		19	A'	872	853	0.978	76	681
		21	A'	779	743	0.954	76	682
		21	A'	759	743	0.978	76	683
		22	A'	552	546	0.989	76	684
		22	A'	557	546	0.980	76	685
		24	A'	403	404	1.002	76	686
		24	A'	388	404	1.040	76	687
		25	A'	249	246	0.987	76	688
		25	A'	240	246	1.025	76	689
		27	A"	3112	2902	0.933	76	690
		27	A"	3098	2902	0.937	76	691
		30	A"	1522	1468	0.965	76	692
		30	A"	1511	1468	0.972	76	693
		33	A"	1400	1332	0.952	76	694
		33	A"	1399	1332	0.952	76	695
		36	A"	1308	1258	0.961	76	696
		36	A"	1312	1258	0.959	76	697
		38	A"	1182	1146	0.970	76	698
		38	A"	1142	1146	1.003	76	699
		39	A"	1155	1115	0.966	76	700
		39	A"	1132	1115	0.985	76	701
		41	A"	992	964	0.972	76	702
		41	A"	961	964	1.003	76	703
		42	A"	894	874	0.978	76	704
		42	A"	885	874	0.987	76	705
		44	A"	454	445	0.980	76	706
		44	A"	457	445	0.973	76	707
		45	A"	252	254	1.008	76	708
		45	A"	238	254	1.066	76	709
CH2CHCH3	Propene	3	A'	3179	2991	0.941	77	710
		6	A'	1721	1650	0.959	77	711
		8	A'	1474	1420	0.963	77	712
		9	A'	1432	1378	0.962	77	713
		11	A'	1206	1171	0.971	77	714
		12	A'	958	963	1.005	77	715
		14	A'	427	428	1.003	77	716
		15	A"	3126	2954	0.945	77	717
		17	A"	1082	1045	0.966	77	718
		18	A"	1029	991	0.963	77	719
		20	A"	589	578	0.981	77	720
CH3OCH3	Dimethyl ether	1	A1	3181	2996	0.942	78	721
		4	A1	1509	1452	0.962	78	722
		7	A1	414	418	1.009	78	723
		9	A2	1509	1464	0.970	78	724
		10	A2	1174	1150	0.979	78	725
		12	B1	3074	2925	0.951	78	726
		13	B1	1519	1464	0.964	78	727
		15	B1	249	242	0.974	78	728
		16	B2	3180	2996	0.942	78	729
		18	B2	1525	1464	0.960	78	730
		19	B2	1481	1452	0.980	78	731
		21	B2	1130	1102	0.975	78	732
C2F4	Tetrafluoroethylene	1	Ag	1927	1872	0.971	79	733
		4	Au	197	190	0.964	79	734
		7	B2g	507	508	1.002	79	735
		10	B3g	1339	1340	1.001	79	736
		12	B3u	406	406	1.000	79	737
CH3CH2CHO	Propanal	1	A'	3170	2981	0.940	80	738
		4	A'	2952	2809	0.951	80	739
		7	A'	1479	1416	0.958	80	740
		9	A'	1426	1376	0.965	80	741
		10	A'	1389	1335	0.961	80	742
		12	A'	1017	993	0.976	80	743
		13	A'	868	848	0.977	80	744
		15	A'	256	271	1.059	80	745
		16	A"	3176	2992	0.942	80	746
		18	A"	1520	1451	0.955	80	747
		21	A"	911	892	0.979	80	748
		24	A"	131	135	1.027	80	749
C4H9N	Pyrrolidine	1	A'	3569	3356	0.940	81	750
		3	A'	3127	2927	0.936	81	751
		6	A'	1556	1484	0.954	81	752
		9	A'	1336	1273	0.953	81	753
		12	A'	1081	974	0.901	81	754
		14	A'	953	901	0.945	81	755
		15	A'	913	871	0.954	81	756
		17	A'	780	789	1.012	81	757
		18	A'	588	579	0.985	81	758
		20	A"	3142	2967	0.944	81	759
		21	A"	3123	2916	0.934	81	760
		23	A"	2972	2818	0.948	81	761
		26	A"	1450	1341	0.925	81	762
		29	A"	1259	1203	0.955	81	763
		32	A"	1119	1023	0.914	81	764
		34	A"	884	848	0.959	81	765
		35	A"	639	600	0.938	81	766
C4H8O2	1,4-Dioxane	2	Ag	3035	2856	0.941	82	767
		5	Ag	1338	1305	0.976	82	768
		8	Ag	851	837	0.984	82	769
		10	Ag	422	424	1.004	82	770
		11	Au	3146	2970	0.944	82	771
		13	Au	1508	1449	0.961	82	772
		14	Au	1409	1369	0.972	82	773
		16	Au	1162	1136	0.978	82	774
		17	Au	1119	1086	0.970	82	775
		19	Au	257	288	1.119	82	776
		22	Bg	1505	1459	0.969	82	777
		25	Bg	1151	1110	0.965	82	778
		28	Bu	3147	2970	0.944	82	779
		30	Bu	1514	1457	0.963	82	780
		31	Bu	1422	1378	0.969	82	781
		33	Bu	1071	1052	0.982	82	782
		34	Bu	891	889	0.997	82	783
		36	Bu	272	274	1.008	82	784
CO2	Carbon dioxide	2	Σu	2394	2349	0.981	83	785
		3	Πu	643	667	1.038	83	786
C2Cl4	Tetrachloroethylene	2	Ag	455	447	0.982	84	787
		3	Ag	244	237	0.973	84	788
		5	B1u	787	777	0.987	84	789
		8	B2u	916	908	0.991	84	790
		11	B3g	350	347	0.991	84	791
C5H8	Cyclopentene	2	A'	3145	2958	0.941	85	792
		3	A'	3110	2916	0.938	85	793
		5	A'	3049	2852	0.935	85	794
		6	A'	1678	1616	0.963	85	795
		8	A'	1507	1449	0.962	85	796
		9	A'	1349	1302	0.965	85	797
		11	A'	1141	1213	1.063	85	798
		14	A'	918	962	1.048	85	799
		17	A'	608	603	0.992	85	800
		20	A"	3105	2967	0.955	85	801
		22	A"	1514	1467	0.969	85	802
		23	A"	1398	1432	1.024	85	803
		25	A"	1323	1302	0.984	85	804
		26	A"	1235	1297	1.050	85	805
		28	A"	1051	1113	1.059	85	806
		29	A"	964	1082	1.122	85	807
		31	A"	904	800	0.885	85	808
C2H5N	Aziridine	2	A'	3260	3079	0.945	86	809
		3	A'	3165	3015	0.953	86	810
		5	A'	1299	1237	0.952	86	811
		8	A'	1011	998	0.987	86	812
		11	A"	3248	3079	0.948	86	813
		14	A"	1282	1268	0.989	86	814
		16	A"	1129	1095	0.970	86	815
		17	A"	929	904	0.973	86	816
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	2	A1	1661	1587	0.955	87	817
		5	A1	168	173	1.027	87	818
		8	B1	719	697	0.970	87	819
		10	B2	1346	1303	0.968	87	820
		11	B2	873	857	0.982	87	821
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	2	Ag	1660	1578	0.951	88	822
		5	Ag	355	350	0.987	88	823
		8	Bg	784	763	0.974	88	824
		10	Bu	1253	1200	0.958	88	825
		11	Bu	835	828	0.992	88	826
C4H6	Bicyclo[1.1.0]butane	2	A1	3211	3044	0.948	89	827
		3	A1	3104	2935	0.946	89	828
		5	A1	1310	1266	0.966	89	829
		6	A1	1121	1081	0.964	89	830
		8	A1	686	657	0.958	89	831
		9	A1	420	423	1.005	89	832
		11	A2	1103	1063	0.964	89	833
		14	B1	3283	3120	0.950	89	834
		17	B1	1020	980	0.961	89	835
		20	B2	3109	2969	0.955	89	836
		22	B2	1337	1261	0.943	89	837
		23	B2	1125	1081	0.961	89	838
C5H8	Spiropentane	3	A1	1094	1160	1.061	90	839
		6	A2	3243	3070	0.947	90	840
		9	B1	3242	3066	0.946	90	841
		11	B1	1039	888	0.854	90	842
		12	B1	298	300	1.007	90	843
		14	B2	1606	1521	0.947	90	844
		15	B2	1457	1415	0.971	90	845
		17	B2	905	872	0.963	90	846
		18	E	3254	3067	0.942	90	847
		19	E	3159	2985	0.945	90	848
		22	E	1091	1049	0.961	90	849
		25	E	311	308	0.990	90	850
C8H8	cubane	1	A1g	3173	2995	0.944	91	851
		3	A2u	3136	2978	0.950	91	852
		4	A2u	1029	839	0.815	91	853
		6	Eg	925	912	0.985	91	854
		7	Eu	1172	1151	0.982	91	855
C3H6S	Thietane	1	A'	3181	2994	0.941	92	856
		2	A'	3150	2972	0.944	92	857
		4	A'	3094	2903	0.938	92	858
		5	A'	1539	1470	0.955	92	859
		7	A'	1284	1224	0.953	92	860
		8	A'	1218	1183	0.971	92	861
		10	A'	957	933	0.975	92	862
		13	A'	536	529	0.987	92	863
		16	A"	3113	2950	0.948	92	864
		19	A"	1273	1229	0.965	92	865
		22	A"	998	986	0.988	92	866
		24	A"	687	677	0.986	92	867
C3H3NO	Isoxazole	3	A'	3296	3086	0.936	93	868
		6	A'	1409	1432	1.016	93	869
		8	A'	1163	1217	1.047	93	870
		9	A'	1130	1128	0.998	93	871
		11	A'	931	1021	1.097	93	872
		12	A'	913	856	0.938	93	873
		14	A"	889	1033	1.162	93	874
		15	A"	850	889	1.046	93	875
		17	A"	636	632	0.994	93	876
C3H3NO	Oxazole	1	A'	3353	3170	0.945	94	877
		3	A'	3318	3141	0.947	94	878
		4	A'	1580	1537	0.973	94	879
		6	A'	1371	1324	0.966	94	880
		7	A'	1287	1252	0.973	94	881
		9	A'	1132	1086	0.959	94	882
		10	A'	1109	1078	0.972	94	883
		12	A'	921	899	0.976	94	884
		15	A"	829	830	1.001	94	885
		18	A"	616	607	0.986	94	886
C2H3N3	1H-1,2,4-Triazole	2	A'	3320	3140	0.946	95	887
		3	A'	3313	3110	0.939	95	888
		5	A'	1481	1495	1.010	95	889
		6	A'	1401	1473	1.052	95	890
		8	A'	1282	1280	0.999	95	891
		9	A'	1194	1190	0.997	95	892
		11	A'	1088	1070	0.983	95	893
		12	A'	987	965	0.977	95	894
		14	A"	896	990	1.105	95	895
		17	A"	676	660	0.977	95	896
C4H4N2	Pyridazine	1	A1	3252	3063	0.942	96	897
		3	A1	1622	1572	0.969	96	898
		6	A1	1182	1160	0.981	96	899
		9	A1	679	619	0.911	96	900
		12	A2	725	751	1.036	96	901
		14	B1	968			96	902
		15	B1	760	760	0.999	96	903
		17	B2	3242	3075	0.949	96	904
		18	B2	3226	3043	0.943	96	905
		20	B2	1448	1444	0.997	96	906
		21	B2	1319	1239	0.939	96	907
		23	B2	1057	1009	0.954	96	908
C4H4N2	1,3-Diazine	1	A1	3251	3082	0.948	97	909
		4	A1	1623	1572	0.969	97	910
		6	A1	1166	1155	0.991	97	911
		7	A1	1084	1065	0.982	97	912
		9	A1	694	679	0.979	97	913
		10	A2	995	960	0.964	97	914
		12	B1	1013	1033	1.020	97	915
		13	B1	964	980	1.016	97	916
		15	B1	726	719	0.991	97	917
		18	B2	1623	1569	0.967	97	918
		21	B2	1280	1224	0.956	97	919
		24	B2	633	621	0.982	97	920
C4H4N2	Pyrazine	1	Ag	3233	3055	0.945	98	921
		4	Ag	1038	1016	0.979	98	922
		6	Au	980	960	0.979	98	923
		7	Au	344	350	1.017	98	924
		9	B1u	3214	3012	0.937	98	925
		10	B1u	1523	1483	0.974	98	926
		12	B1u	1035	1018	0.984	98	927
		13	B2g	962	983	1.022	98	928
		15	B2u	3228	3069	0.951	98	929
		18	B2u	1098	1063	0.968	98	930
		21	B3g	1385	1346	0.972	98	931
		24	B3u	427	418	0.980	98	932
C3H3N3	1,3,5-Triazine	1	A1'	3238	3042	0.939	99	933
		2	A1'	1153	1132	0.982	99	934
		4	A2'	1414	1278	0.904	99	935
		5	A2'	1212	1068	0.882	99	936
		7	A2"	752	737	0.979	99	937
		8	E'	3234	3056	0.945	99	938
		9	E'	1606	1555	0.969	99	939
		12	E'	691	657	0.951	99	940
N2H4	Hydrazine	1	A	3632	3398	0.936	100	941
		2	A	3517	3329	0.947	100	942
		4	A	1338	1275	0.953	100	943
		7	A	463	377	0.815	100	944
		10	B	1700	1628	0.958	100	945
C2H5SC2H5	Diethyl sulfide	1	A1	3156	2967	0.940	101	946
		2	A1	3080	2874	0.933	101	947
		4	A1	1530	1450	0.948	101	948
		5	A1	1518	1427	0.940	101	949
		7	A1	1347	1270	0.943	101	950
		8	A1	1117	1047	0.937	101	951
		10	A1	707	657	0.929	101	952
		13	A2	3166	2967	0.937	101	953
		16	A2	1280			101	954
		19	A2	252			101	955
		22	B1	3121	2930	0.939	101	956
		24	B1	1283	1242	0.968	101	957
		25	B1	1075			101	958
		27	B1	248			101	959
		28	B1	53			101	960
		30	B2	3079	2874	0.933	101	961
		31	B2	3076	2853	0.927	101	962
		33	B2	1511	1427	0.944	101	963
		36	B2	1068	1017	0.953	101	964
		39	B2	340	345	1.013	101	965
CF2O	Carbonic difluoride	2	A1	954	965	1.011	102	966
		5	B2	1229	1249	1.016	102	967
CF3CN	Acetonitrile, trifluoro-	2	A1	1242	1227	0.988	103	968
		3	A1	804	802	0.998	103	969
		5	E	1202	1214	1.010	103	970
		8	E	186	196	1.052	103	971
C2H4S	Thiirane	2	A1	1531	1457	0.951	104	972
		5	A1	644	627	0.975	104	973
		11	B1	850	824	0.970	104	974
		14	B2	1103	1051	0.953	104	975
CH3CF3	Ethane, 1,1,1-trifluoro-	1	A1	3117	2974	0.954	105	976
		3	A1	1302	1278	0.982	105	977
		6	A2	237	225	0.949	105	978
		8	E	1511	1450	0.960	105	979
		11	E	529	540	1.020	105	980
		12	E	362	365	1.008	105	981
C4H2	Diacetylene	2	Σg	2247	2184	0.972	106	982
		4	Σu	3504	3329	0.950	106	983
		5	Σu	2072	2020	0.975	106	984
		7	Πg	613	482	0.786	106	985
		8	Πu	622	630	1.014	106	986
C2N2	Cyanogen	1	Σg	2352	2330	0.991	107	987
		3	Σu	2179	2158	0.990	107	988
		4	Πg	535	503	0.940	107	989
		5	Πu	243	234	0.962	107	990
CH2CCH2	allene	1	A1	3182	3015	0.947	108	991
		4	B1	888	865	0.974	108	992
		7	B2	1453	1398	0.962	108	993
		9	E	1032	999	0.968	108	994
		10	E	871	841	0.965	108	995
CH2CO	Ketene	1	A1	3237	3070	0.949	109	996
		2	A1	2197	2152	0.979	109	997
		4	A1	1166	1118	0.959	109	998
		5	B1	590	588	0.997	109	999
		7	B2	3340	3166	0.948	109	1000
		8	B2	1002	977	0.975	109	1001
OCS	Carbonyl sulfide	1	Σ	2079	2062	0.992	110	1002
		3	Π	493	520	1.055	110	1003
C5H12	Propane, 2,2-dimethyl-	3	A1	741	733	0.989	111	1004
		7	E	1106	999	0.903	111	1005
		8	E	338	335	0.992	111	1006
		15	T2	1545	1475	0.955	111	1007
		16	T2	1422	1372	0.965	111	1008
		17	T2	1299	1256	0.967	111	1009
		18	T2	950	925	0.974	111	1010
		19	T2	425	418	0.983	111	1011
C6H6	Fulvene	1	A1	3280	3088	0.941	112	1012
		2	A1	3258	3051	0.936	112	1013
		4	A1	1706	1632	0.957	112	1014
		5	A1	1539	1486	0.966	112	1015
		7	A1	1389	1342	0.966	112	1016
		8	A1	1115	1082	0.970	112	1017
		10	A1	918	894	0.974	112	1018
		11	A1	679	641	0.945	112	1019
		13	A2	773			112	1020
		16	B1	945	926	0.980	112	1021
		19	B1	610	613	1.005	112	1022
		22	B2	3274	3104	0.948	112	1023
		24	B2	1617	1550	0.959	112	1024
		25	B2	1358	1314	0.968	112	1025
		27	B2	1117	1077	0.964	112	1026
		28	B2	974	952	0.977	112	1027
		30	B2	341	350	1.026	112	1028
CH3CCCH3	2-Butyne	1	A1'	3073	2916	0.949	113	1029
		2	A1'	2333	2240	0.960	113	1030
		4	A1'	726	725	0.998	113	1031
		7	A2"	1439	1382	0.960	113	1032
		8	A2"	1180	1152	0.976	113	1033
		11	E'	1081	1054	0.975	113	1034
		14	E"	1508	1448	0.960	113	1035
		15	E"	1052	1029	0.978	113	1036
C3H6O	Oxetane	3	A1	1571	1473	0.937	114	1037
		5	A1	1393	1342	0.964	114	1038
		6	A1	1052	1134	1.078	114	1039
		8	A1	810	908	1.120	114	1040
		9	A2	3125	3000	0.960	114	1041
		11	A2	1168	1185	1.014	114	1042
		12	A2	850	986	1.160	114	1043
		14	B1	3122	2940	0.942	114	1044
		17	B1	780	836	1.072	114	1045
		20	B2	1543	1508	0.977	114	1046
		23	B2	1037	1228	1.184	114	1047
C3O2	Carbon suboxide	1	Σg	2227	2196	0.986	115	1048
		2	Σg	777	786	1.011	115	1049
		4	Σu	1613	1573	0.975	115	1050
		5	Πg	581	573	0.986	115	1051
		6	Πu	664	550	0.829	115	1052
ClCN	chlorocyanogen	1	Σ	2242	2216	0.988	116	1053
		2	Σ	745	744	0.999	116	1054
C5H10	2-Butene, 2-methyl-	2	A'	3173	2972	0.937	117	1055
		3	A'	3160	2972	0.940	117	1056
		5	A'	3064	2931	0.957	117	1057
		6	A'	3060	2908	0.950	117	1058
		8	A'	1747	1681	0.962	117	1059
		11	A'	1509	1453	0.963	117	1060
		25	A"	3115	2972	0.954	117	1061
		26	A"	3111	2972	0.955	117	1062
		28	A"	1515	1471	0.971	117	1063
		29	A"	1508	1471	0.976	117	1064
C5H6	1,3-Cyclopentadiene	3	A1	3062	2886	0.943	118	1065
		6	A1	1420	1365	0.961	118	1066
		8	A1	1029	994	0.966	118	1067
		9	A1	938	915	0.975	118	1068
		11	A2	1125	1100	0.978	118	1069
		12	A2	933	941	1.009	118	1070
		14	A2	513	516	1.006	118	1071
		15	B1	3095	2900	0.937	118	1072
		17	B1	928	891	0.960	118	1073
		20	B2	3269	3105	0.950	118	1074
		23	B2	1335	1292	0.968	118	1075
		26	B2	983	959	0.975	118	1076
CH3COF	Acetyl fluoride	1	A'	3225	3043	0.944	119	1077
		4	A'	1497	1440	0.962	119	1078
		7	A'	1017	1000	0.983	119	1079
		10	A'	413	420	1.017	119	1080
		13	A"	1081	1054	0.975	119	1081
		15	A"	128	123	0.964	119	1082
CH2CHCHClCH3	1-Butene, 3-chloro-	3	A	3188	3011	0.945	120	1083
		5	A	3163	2974	0.940	120	1084
		6	A	3140	2967	0.945	120	1085
		8	A	1712	1645	0.961	120	1086
		9	A	1519	1452	0.956	120	1087
		11	A	1480	1424	0.962	120	1088
		12	A	1437	1375	0.957	120	1089
		14	A	1329	1283	0.965	120	1090
		15	A	1286	1233	0.959	120	1091
		17	A	1126	1090	0.968	120	1092
		20	A	993	966	0.972	120	1093
		23	A	726	708	0.976	120	1094
		26	A	324	319	0.983	120	1095
		28	A	285	283	0.994	120	1096
		29	A	259	245	0.947	120	1097
CH2CCHCH3	1,2-Butadiene	1	A'	3181	3061	0.962	121	1098
		3	A'	3166	2965	0.936	121	1099
		4	A'	3070	2905	0.946	121	1100
		6	A'	1528	1453	0.951	121	1101
		9	A'	1379	1330	0.964	121	1102
		12	A'	889	876	0.986	121	1103
		15	A'	210	210	0.999	121	1104
		17	A"	3132	2965	0.947	121	1105
		18	A"	1508	1453	0.963	121	1106
		20	A"	1034	1011	0.977	121	1107
		21	A"	901	842	0.935	121	1108
		23	A"	334	322	0.963	121	1109
CH3F	Methyl fluoride	1	A1	3094	2930	0.947	122	1110
		2	A1	1505	1464	0.973	122	1111
		4	E	3194	3006	0.941	122	1112
CH3PH2	Methyl phosphine	2	A'	3089	2938	0.951	123	1113
		5	A'	1368	1238	0.905	123	1114
		7	A'	1016	977	0.961	123	1115
		8	A'	754	740	0.982	123	1116
		10	A"	3175	2992	0.942	123	1117
		11	A"	2449	2312	0.944	123	1118
		13	A"	1057	1017	0.962	123	1119
C5H8	1,2-Butadiene, 3-methyl-	1	A1	3173	2987	0.941	124	1120
		3	A1	3062	2916	0.952	124	1121
		4	A1	2056	1996	0.971	124	1122
		6	A1	1498	1438	0.960	124	1123
		7	A1	1438	1369	0.952	124	1124
		9	A1	1039	973	0.936	124	1125
		10	A1	741	726	0.980	124	1126
		12	A2	3119	2941	0.943	124	1127
		15	A2	618	617	0.998	124	1128
		18	B1	3120	2941	0.943	124	1129
		21	B1	1037	1004	0.968	124	1130
		26	B2	3058	2916	0.953	124	1131
		27	B2	1510	1470	0.974	124	1132
		29	B2	1230	1191	0.968	124	1133
		30	B2	982	968	0.986	124	1134
		32	B2	603	554	0.919	124	1135
		33	B2	183	187	1.022	124	1136
CH3NO3	Methyl nitrate	1	A'	3224	3008	0.933	125	1137
		4	A'	1525	1468	0.963	125	1138
		7	A'	1201	1176	0.979	125	1139
		10	A'	660	657	0.996	125	1140
		13	A"	3206	3008	0.938	125	1141
		15	A"	1180	1136	0.963	125	1142
		16	A"	749	758	1.012	125	1143
		18	A"	137			125	1144
C5H6S	Thiophene, 3-methyl-	2	A'	3283	3104	0.946	126	1145
		5	A'	3071	2923	0.952	126	1146
		7	A'	1522	1447	0.951	126	1147
		8	A'	1464	1407	0.961	126	1148
		10	A'	1425	1373	0.963	126	1149
		11	A'	1274	1234	0.969	126	1150
		13	A'	1119	1080	0.965	126	1151
		14	A'	1024	993	0.970	126	1152
		16	A'	875	857	0.979	126	1153
		17	A'	844	830	0.984	126	1154
		19	A'	547	542	0.990	126	1155
		22	A"	1507	1452	0.963	126	1156
		25	A"	761	762	1.002	126	1157
		28	A"	451	464	1.029	126	1158
		30	A"	107			126	1159
CH3SCH2CH3	Ethane, (methylthio)-	2	A'	3157	2957	0.937	127	1160
		3	A'	3080	2920	0.948	127	1161
		5	A'	3076	2830	0.920	127	1162
		8	A'	1507	1427	0.947	127	1163
		11	A'	1331	1262	0.948	127	1164
		14	A'	988	968	0.980	127	1165
		16	A'	692	654	0.946	127	1166
		17	A'	351	353	1.006	127	1167
		19	A"	3166	2991	0.945	127	1168
		20	A"	3162	2957	0.935	127	1169
		22	A"	1519	1449	0.954	127	1170
		23	A"	1488	1435	0.964	127	1171
		25	A"	1068			127	1172
		28	A"	249			127	1173
CH3ONO	Methyl nitrite	3	A'	1629	1613	0.991	128	1174
		6	A'	1194	1239	1.037	128	1175
		8	A'	850	838	0.986	128	1176
		9	A'	658	627	0.954	128	1177
		11	A"	3185	2991	0.939	128	1178
		12	A"	1502	1438	0.958	128	1179
		14	A"	367			128	1180
		15	A"	189	186	0.986	128	1181
CH3SSCH3	Disulfide, dimethyl	1	A	3195	2990	0.936	129	1182
		3	A	3088	2913	0.943	129	1183
		4	A	1500	1426	0.951	129	1184
		6	A	1391	1311	0.942	129	1185
		7	A	997	955	0.958	129	1186
		9	A	709	694	0.979	129	1187
		10	A	503	509	1.012	129	1188
		12	A	153	134	0.875	129	1189
		15	B	3181	2983	0.938	129	1190
		18	B	1479	1415	0.957	129	1191
		21	B	988	949	0.961	129	1192
		23	B	262	274	1.048	129	1193
		24	B	165	134	0.814	129	1194
C6H10	2-Hexyne	1	A'	3149	2972	0.944	130	1195
		3	A'	3080	2931	0.952	130	1196
		4	A'	3072	2919	0.950	130	1197
		6	A'	3053	2880	0.943	130	1198
		7	A'	2323	2188	0.942	130	1199
		9	A'	1519	1447	0.952	130	1200
		10	A'	1508	1435	0.951	130	1201
		12	A'	1440	1390	0.965	130	1202
		15	A'	1323	1282	0.969	130	1203
		18	A'	1066	1036	0.972	130	1204
		21	A'	769	739	0.961	130	1205
		23	A'	332	359	1.081	130	1206
		24	A'	263	272	1.036	130	1207
		26	A"	3144	2972	0.945	130	1208
		27	A"	3143	2995	0.953	130	1209
		29	A"	3087	2937	0.951	130	1210
		30	A"	1526	1453	0.952	130	1211
		32	A"	1338	1394	1.042	130	1212
		35	A"	1066	1032	0.968	130	1213
		38	A"	328	392	1.195	130	1214
		41	A"	83	88	1.056	130	1215
C3H7N	Cyclopropylamine	3	A'	3185	3032	0.952	131	1216
		6	A'	1532	1456	0.950	131	1217
		8	A'	1259	1214	0.964	131	1218
		9	A'	1193	1168	0.979	131	1219
		11	A'	1022	1020	0.998	131	1220
		12	A'	849	989	1.165	131	1221
		14	A'	781	762	0.976	131	1222
		15	A'	415	408	0.984	131	1223
		17	A"	3269	3100	0.948	131	1224
		20	A"	1272	1104	0.868	131	1225
		23	A"	1090	940	0.862	131	1226
		26	A"	403	396	0.982	131	1227
C6H8	1,3,5-Hexatriene, (E)-	1	Ag	3284	3085	0.940	132	1228
		2	Ag	3192	3054	0.957	132	1229
		4	Ag	3177	2989	0.941	132	1230
		5	Ag	1705	1627	0.954	132	1231
		7	Ag	1452	1400	0.964	132	1232
		10	Ag	1233	1192	0.966	132	1233
		13	Ag	351	355	1.011	132	1234
		16	Au	914	901	0.986	132	1235
		19	Au	95	90	0.950	132	1236
		21	Bg	915	928	1.014	132	1237
		22	Bg	874	872	0.997	132	1238
		24	Bg	200	217	1.087	132	1239
		25	Bu	3284	3099	0.944	132	1240
		27	Bu	3188	3019	0.947	132	1241
		28	Bu	3177	2953	0.930	132	1242
		30	Bu	1488	1432	0.962	132	1243
		33	Bu	1170	1186	1.014	132	1244
		36	Bu	148	170	1.149	132	1245
C4H6	Cyclobutene	3	A1	1634	1570	0.961	133	1246
		6	A1	1149	1186	1.032	133	1247
		9	A2	3126	2955	0.945	133	1248
		11	A2	1048	1081	1.032	133	1249
		12	A2	925	850	0.919	133	1250
		14	B1	3139	2955	0.941	133	1251
		15	B1	1108	1074	0.969	133	1252
		17	B1	652	635	0.973	133	1253
		18	B2	3220	3047	0.946	133	1254
		20	B2	1495	1427	0.955	133	1255
		21	B2	1342	1294	0.964	133	1256
		23	B2	914	888	0.971	133	1257
H2CS	Thioformaldehyde	1	A1	3125	2971	0.951	134	1258
		3	A1	1079	1059	0.982	134	1259
		4	B1	1039	990	0.953	134	1260
		6	B2	1030	991	0.962	134	1261
CH3SiH3	methyl silane	2	A1	2272	2166	0.953	135	1262
		3	A1	1331	1260	0.947	135	1263
		5	A1	700	700	1.000	135	1264
		9	E	1490	1403	0.942	135	1265
		12	E	528	540	1.022	135	1266
C4N2	2-Butynedinitrile	1	Σg	2320	2290	0.987	136	1267
		3	Σg	614	692	1.127	136	1268
		4	Σu	2266	2241	0.989	136	1269
		6	Πg	504	504	1.000	136	1270
		9	Πu	120	107	0.893	136	1271
BeO	beryllium oxide	1	Σ	1438	1457	1.013	137	1272
LiOH	lithium hydroxide	1	Σ	4033	3688	0.914	138	1273
		3	Π	335	257	0.765	138	1274
NaOH	sodium hydroxide	2	Σ	559	540	0.966	139	1275
H2	Hydrogen diatomic	1	Σg	4527	4401	0.972	140	1276
Si2H6	disilane	2	A1g	953	909	0.954	141	1277
		5	A2u	2262	2154	0.952	141	1278
		9	Eg	651	625	0.960	141	1279
		10	Eu	2282	2179	0.955	141	1280
		12	Eu	385	379	0.984	141	1281
CCl2	dichloromethylene	1	A1	728	730	1.003	142	1282
C5H10S	2H-Thiopyran, tetrahydro-	1	A'	3142	2948	0.938	143	1283
		2	A'	3116	2929	0.940	143	1284
		4	A'	3071	2904	0.946	143	1285
		7	A'	1519	1451	0.955	143	1286
		10	A'	1403	1348	0.961	143	1287
		13	A'	1258	1215	0.966	143	1288
		15	A'	1041	965	0.927	143	1289
		16	A'	994	897	0.902	143	1290
		18	A'	830	813	0.980	143	1291
		19	A'	666	656	0.985	143	1292
		21	A'	362	359	0.992	143	1293
		22	A'	347	344	0.990	143	1294
		24	A"	3144	2948	0.938	143	1295
		27	A"	3060	2878	0.940	143	1296
		30	A"	1406	1338	0.952	143	1297
		33	A"	1303	1259	0.966	143	1298
		35	A"	1118	1090	0.975	143	1299
		36	A"	1103	1013	0.918	143	1300
		38	A"	926	905	0.977	143	1301
		39	A"	812	791	0.974	143	1302
		41	A"	401	398	0.993	143	1303
		42	A"	238	242	1.016	143	1304
C3H5	Allyl radical	1	A1	3301	3114	0.943	144	1305
		4	A1	1549	1488	0.961	144	1306
		6	A1	1052	1066	1.013	144	1307
		7	A1	431	427	0.992	144	1308
		9	A2	557	549	0.985	144	1309
		12	B1	532	518	0.973	144	1310
		15	B2	1534	1463	0.954	144	1311
C5H8	1,3-Pentadiene, (E)-	1	A'	3282	3090	0.942	145	1312
		2	A'	3191	3015	0.945	145	1313
		4	A'	3176	3015	0.949	145	1314
		7	A'	3060	2919	0.954	145	1315
		10	A'	1518	1433	0.944	145	1316
		13	A'	1348	1316	0.977	145	1317
		15	A'	1312	1280	0.975	145	1318
		16	A'	1223	1166	0.953	145	1319
		18	A'	1001	985	0.984	145	1320
		19	A'	920	862	0.937	145	1321
		21	A'	455	418	0.919	145	1322
		22	A'	197	212	1.074	145	1323
		24	A"	1502	1453	0.967	145	1324
		25	A"	1072	1017	0.949	145	1325
		27	A"	976	912	0.935	145	1326
		30	A"	641	615	0.960	145	1327
CH2NH	Methanimine	2	A'	3199	3024	0.945	146	1328
		3	A'	3083	2914	0.945	146	1329
		5	A'	1510	1452	0.962	146	1330
		6	A'	1381	1344	0.973	146	1331
		8	A"	1170	1127	0.963	146	1332
CN	Cyano radical	1	Σ	2095	2069	0.987	147	1333
CF2	Difluoromethylene	3	B2	1100	1114	1.013	148	1334
CF3	Trifluoromethyl radical	1	A1	1080	1089	1.008	149	1335
C4H9N	Cyclobutylamine	2	A'	3177	2975	0.937	150	1336
		5	A'	3093	2905	0.939	150	1337
		8	A'	1529	1467	0.959	150	1338
		11	A'	1309	1291	0.986	150	1339
		13	A'	1176	1137	0.967	150	1340
		14	A'	1093	1120	1.025	150	1341
		16	A'	900	965	1.073	150	1342
		17	A'	874	788	0.901	150	1343
		19	A'	678	606	0.894	150	1344
		20	A'	408	448	1.097	150	1345
		22	A"	3620	3411	0.942	150	1346
		25	A"	1494	1452	0.972	150	1347
		28	A"	1276	1168	0.916	150	1348
		31	A"	1040	925	0.889	150	1349
		34	A"	779	788	1.011	150	1350
		36	A"	277	240	0.866	150	1351
SF6	Sulfur Hexafluoride	1	A1g	720	774	1.074	151	1352
HCO	Formyl radical	2	A'	1891	1868	0.988	152	1353
ClNO	Nitrosyl chloride	2	A'	597	596	0.998	153	1354
		3	A'	320	332	1.037	153	1355
C3H4	cyclopropene	2	A1	3096	2909	0.940	154	1356
		5	A1	1170	1110	0.949	154	1357
		8	A2	838	820	0.978	154	1358
		11	B1	580	569	0.981	154	1359
		13	B2	1090	1043	0.957	154	1360
		14	B2	1048	1011	0.965	154	1361
C4H8O	Cyclobutanol	2	A'	3170	2993	0.944	155	1362
		5	A'	3107	2943	0.947	155	1363
		7	A'	1539	1469	0.954	155	1364
		8	A'	1514	1450	0.958	155	1365
		10	A'	1331	1278	0.960	155	1366
		11	A'	1283	1241	0.967	155	1367
		13	A'	1147	1097	0.957	155	1368
		14	A'	1094	1071	0.979	155	1369
		16	A'	920	825	0.897	155	1370
		19	A'	463	457	0.986	155	1371
		22	A"	3080	2964	0.962	155	1372
		25	A"	1269	1199	0.945	155	1373
		27	A"	1201	1029	0.856	155	1374
		28	A"	1057	958	0.906	155	1375
		30	A"	927	902	0.973	155	1376
		31	A"	801	781	0.975	155	1377
		33	A"	300	243	0.809	155	1378
C3H3	Propargyl radical	1	A1	3504	3322	0.948	156	1379
		7	B1	458	490	1.070	156	1380
CH	Methylidyne	1	Σ	2895	2861	0.988	157	1381
		1	Σ	2895	3145	1.086	157	1382
		1	Σ	2895	2931	1.012	157	1383
OH	Hydroxyl radical	1	Σ	3755	3738	0.996	158	1384
NF2	Difluoroamino radical	2	A1	557	573	1.028	159	1385
CCl	carbon monochloride	1	Σ	863	877	1.016	160	1386
SiH2Cl2	dichlorosilane	2	A1	979	954	0.974	161	1387
		5	A2	727	710	0.977	161	1388
		8	B2	906	876	0.967	161	1389
CHOCHCHCH3	2-Butenal	2	A'	3178	2995	0.942	162	1390
		3	A'	3162	2963	0.937	162	1391
		5	A'	2949	2805	0.951	162	1392
		6	A'	1748	1720	0.984	162	1393
		8	A'	1511	1455	0.963	162	1394
		11	A'	1341	1304	0.972	162	1395
		14	A'	1111	1074	0.967	162	1396
		17	A'	463	464	1.003	162	1397
		19	A"	3130	2980	0.952	162	1398
		20	A"	1502	1455	0.969	162	1399
		22	A"	1027	973	0.947	162	1400
		23	A"	1003	928	0.925	162	1401
		25	A"	292	295	1.012	162	1402
		26	A"	197	173	0.880	162	1403
C4H5N	Cyclopropanecarbonitrile	1	A'	3293	3120	0.947	163	1404
		3	A'	3194	3044	0.953	163	1405
		4	A'	2282	2264	0.992	163	1406
		6	A'	1401	1344	0.960	163	1407
		7	A'	1233	1195	0.969	163	1408
		9	A'	1093	1049	0.960	163	1409
		12	A'	764	736	0.963	163	1410
		15	A"	3280	3094	0.943	163	1411
		18	A"	1220	1180	0.967	163	1412
		20	A"	1108	1088	0.982	163	1413
		21	A"	916	880	0.960	163	1414
		23	A"	543	543	1.001	163	1415
		24	A"	214	222	1.035	163	1416
C4H6	Methylenecyclopropane	2	A1	3157	3002	0.951	164	1417
		5	A1	1469	1410	0.960	164	1418
		8	A1	745	723	0.970	164	1419
		11	A2	969	937	0.967	164	1420
		13	B1	3246	3071	0.946	164	1421
		14	B1	1110	1072	0.965	164	1422
		16	B1	766	748	0.977	164	1423
		17	B1	282	360	1.278	164	1424
		19	B2	3155	2999	0.950	164	1425
		20	B2	1477	1353	0.916	164	1426
		22	B2	1091	1125	1.031	164	1427
C5H12S	Propane, 2-methyl-2-(methylthio)-	1	A'	3180	2967	0.933	165	1428
		2	A'	3163	2967	0.938	165	1429
		4	A'	3139	2967	0.945	165	1430
		7	A'	3065	2875	0.938	165	1431
		10	A'	1514	1445	0.955	165	1432
		13	A'	1426	1364	0.957	165	1433
		15	A'	1263	1210	0.958	165	1434
		16	A'	1219	1161	0.953	165	1435
		18	A'	993			165	1436
		19	A'	958	932	0.973	165	1437
		21	A'	735	722	0.983	165	1438
		22	A'	592	588	0.993	165	1439
		24	A'	370	367	0.991	165	1440
		27	A'	225	226	1.005	165	1441
		30	A"	3158	2967	0.940	165	1442
		33	A"	1529	1460	0.955	165	1443
		35	A"	1503	1445	0.962	165	1444
		36	A"	1490	1435	0.963	165	1445
		38	A"	1259	1181	0.938	165	1446
		39	A"	1058	1026	0.970	165	1447
		41	A"	982	952	0.969	165	1448
		42	A"	950	932	0.981	165	1449
		44	A"	309	305	0.986	165	1450
		45	A"	277			165	1451
		47	A"	176			165	1452
HCP	HCP	1	Σ	3395	3217	0.948	166	1453
		3	Π	701	674	0.961	166	1454
HNC	hydrogen isocyanide	1	Σ	3846	3653	0.950	167	1455
		2	Σ	2064	2029	0.983	167	1456
SO2	Sulfur dioxide	2	A1	486	518	1.065	168	1457
		3	B2	1270	1362	1.072	168	1458
SO3	Sulfur trioxide	2	A2"	448	498	1.112	169	1459
		4	E'	487	530	1.088	169	1460
AlCl3	Aluminum trichloride	1	A1'	386	375	0.972	170	1461
		2	A2"	203	183	0.901	170	1462
		4	E'	149	150	1.004	170	1463
LiCl	lithium chloride	1	Σ	624	643	1.030	171	1464
C2Cl2	dichloroacetylene	3	Σu	999	988	0.989	172	1465
		5	Πu	170	172	1.013	172	1466
LiH	Lithium Hydride	1	Σ	1412	1405	0.996	173	1467
ClFO3	Perchloryl fluoride	1	A1	970	1061	1.094	174	1468
		3	A1	471	549	1.165	174	1469
		5	E	515	589	1.144	174	1470
SiO2	silicon dioxide	3	Πu	232	273	1.175	175	1471
BF3	Borane, trifluoro-	2	A2"	687	691	1.005	176	1472
		4	E'	470	480	1.022	176	1473
HCl	Hydrogen chloride	1	Σ	3016	2991	0.992	177	1474
NaCl	Sodium Chloride	1	Σ	356	365	1.024	178	1475
PF5	Phosphorus pentafluoride	1	A1'	770	816	1.060	179	1476
		3	A2"	951	947	0.996	179	1477
		4	A2"	537	575	1.070	179	1478
		7	E'	161	174	1.080	179	1479
NH3	Ammonia	3	E	3675	3444	0.937	180	1480
H2SO4	Sulfuric acid	3	A	1149	1136	0.988	181	1481
		5	A	511	548	1.073	181	1482
		6	A	414	422	1.019	181	1483
		8	A	244	224	0.917	181	1484
		9	B	3775	3567	0.945	181	1485
		11	B	1158	1157	0.999	181	1486
		12	B	834	882	1.057	181	1487
		14	B	465	506	1.089	181	1488
		15	B	314	288	0.917	181	1489
MgH2	magnesium dihydride	2	Σu	1642	1572	0.957	182	1490
		3	Πu	454	440	0.968	182	1491
HNO3	Nitric acid	1	A'	3736	3550	0.950	183	1492
		4	A'	1316	1325	1.007	183	1493
		7	A'	575	579	1.008	183	1494
PCl3	Phosphorus trichloride	3	E	490	482	0.984	184	1495
		4	E	180	198	1.100	184	1496
H2O2	Hydrogen peroxide	2	A	1445	1402	0.970	185	1497
		5	B	3803	3608	0.949	185	1498
H2O	Water	1	A1	3840	3657	0.952	186	1499
Cl2	Chlorine diatomic	1	Σg	525	560	1.066	187	1500
HNO2	Nitrous acid	2	A'	1724	1700	0.986	188	1501
		5	A'	603	596	0.988	188	1502
H2S	Hydrogen sulfide	1	A1	2751	2615	0.950	189	1503
		2	A1	1243	1183	0.952	189	1504
F2O	Difluorine monoxide	2	A1	460	461	1.003	190	1505
		3	B2	866	831	0.959	190	1506
NF3	Nitrogen trifluoride	2	A1	637	647	1.016	191	1507
		3	E	893	907	1.015	191	1508
		4	E	480	492	1.026	191	1509
PF3	Phosphorus trifluoride	3	E	832	860	1.034	192	1510
		4	E	319	344	1.080	192	1511
AlF3	Aluminum trifluoride	1	A1'	683	690	1.010	193	1512
		2	A2"	294	297	1.010	193	1513
		4	E'	243	263	1.080	193	1514
AlH3	aluminum trihydride	1	A1'	1970	1900	0.964	194	1515
		3	E'	1979	1883	0.951	194	1516
HF	Hydrogen fluoride	1	Σ	4098	4138	1.010	195	1517
NH3	Ammonia	1	A1	3523	3337	0.947	196	1518
H2SO4	Sulfuric acid	2	A	1171	1216	1.038	197	1519
		13	B	514	558	1.085	197	1520
NaF	sodium fluoride	1	Σ	519	536	1.033	198	1521
HNO3	Nitric acid	3	A'	1336	1331	0.996	199	1522
		6	A'	641	647	1.010	199	1523
		9	A"	467	456	0.976	199	1524
PCl3	Phosphorus trichloride	2	A1	256	252	0.985	200	1525
H2O2	Hydrogen peroxide	3	A	920	877	0.954	201	1526
		6	B	1297	1266	0.976	201	1527
H2O	Water	3	B2	3972	3756	0.946	202	1528
HNO2	Nitrous acid	1	A'	3770	3591	0.953	203	1529
		4	A'	813	790	0.972	203	1530
PF3	Phosphorus trifluoride	2	A1	451	487	1.079	204	1531
SiF4	Silicon tetrafluoride	2	E	250	268	1.073	205	1532
AlH3	aluminum trihydride	2	A2"	723	698	0.965	206	1533
		4	E'	811	783	0.966	206	1534
H2CO	Formaldehyde	3	A1	1554	1500	0.965	207	1535
		6	B2	1272	1249	0.982	207	1536
C3H4O2	β–Propiolactone	3	A'	1897	1882	0.992	208	1537
		6	A'	1358	1319	0.971	208	1538
		14	A"	3210	3028	0.943	208	1539
		17	A"	1163	1139	0.979	208	1540
		20	A"	517	490	0.948	208	1541
CH3CH2OH	Ethanol	2	A'	3162	2984	0.944	209	1542
		5	A'	1555	1490	0.959	209	1543
		8	A'	1425	1371	0.963	209	1544
		11	A'	1050	1028	0.979	209	1545
		19	A"	830	812	0.978	209	1546
HCOOH	Formic acid	2	A'	3142	2943	0.937	210	1547
		5	A'	1301	1229	0.945	210	1548
CH3COOH	Acetic acid	3	A'	3102	2944	0.949	211	1549
		6	A'	1435	1382	0.963	211	1550
		9	A'	1016	989	0.973	211	1551
		17	A"	546	534	0.977	211	1552
CH3OH	Methyl alcohol	1	A'	3871	3681	0.951	212	1553
		4	A'	1537	1477	0.961	212	1554
		7	A'	1081	1060	0.980	212	1555
CH3COCH3	Acetone	2	A1	3080	2937	0.954	213	1556
		10	A2	1492	1426	0.956	213	1557
		13	B1	3149	2972	0.944	213	1558
		16	B1	489	484	0.990	213	1559
		19	B2	3073	2937	0.956	213	1560
		22	B2	1258	1216	0.967	213	1561
		2	A'	3134	2937	0.937	213	1562
		10	A'	799	1426	1.784	213	1563
		13	A'	197	2972	15.068	213	1564
		16	A"	3025	484	0.160	213	1565
		19	A"	1401	2937	2.096	213	1566
		22	A"	971	1216	1.253	213	1567
CHCl3	Chloroform	3	A1	375	366	0.976	214	1568
		5	E	770	774	1.006	214	1569
C6H6	Benzene	1	A1g	3243	3062	0.944	215	1570
		4	A2u	686	673	0.982	215	1571
		7	B2g	953	995	1.044	215	1572
		16	E2g	1638	1596	0.975	215	1573
		19	E2u	957	975	1.019	215	1574
CH3CCl3	Ethane, 1,1,1-trichloro-	1	A1	3104	2951	0.951	216	1575
		8	E	1506	1457	0.967	216	1576
		11	E	352	351	0.997	216	1577
CH4	Methane	2	E	1584	1534	0.968	217	1578
C2H6	Ethane	1	A1g	3077	2896	0.941	218	1579
		8	Eg	1529	1468	0.960	218	1580
		11	Eu	1531	1460	0.954	218	1581
C2H4	Ethylene	1	Ag	3199	3026	0.946	219	1582
		4	Au	1063	1023	0.962	219	1583
		7	B2g	953	940	0.986	219	1584
		10	B3g	3266	3086	0.945	219	1585
C2H2	Acetylene	3	Σu	3461	3289	0.950	220	1586
		5	Πu	759	730	0.962	220	1587
CH3Cl	Methyl chloride	1	A1	3120	2966	0.951	221	1588
		4	E	3228	3042	0.942	221	1589
CH3NH2	methyl amine	3	A'	3024	2820	0.932	222	1590
		6	A'	1485	1430	0.963	222	1591
		9	A'	843	780	0.926	222	1592
		12	A"	1546	1485	0.961	222	1593
HCN	Hydrogen cyanide	3	Π	731	712	0.975	223	1594
CH3SH	Methanethiol	2	A'	3100	2931	0.946	224	1595
		5	A'	1404	1335	0.951	224	1596
		8	A'	723	708	0.979	224	1597
C3H8	Propane	5	A1	1518	1462	0.963	225	1598
		8	A1	888	869	0.979	225	1599
		11	A2	1516	1451	0.957	225	1600
		14	A2	222	216	0.972	225	1601
		17	B1	1534	1472	0.960	225	1602
		20	B1	277	268	0.967	225	1603
CH3CCH	propyne	2	A1	3080	2918	0.947	226	1604
		5	A1	947	931	0.983	226	1605
		7	E	1506	1452	0.964	226	1606
		10	E	320	328	1.025	226	1607
CH3CH2Cl	Ethyl chloride	2	A'	3133	2946	0.940	227	1608
		10	A'	678	677	0.998	227	1609
		13	A"	3174	2986	0.941	227	1610
		16	A"	1102	974	0.884	227	1611
CH2CHCl	Ethene, chloro-	2	A'	3265	3086	0.945	228	1612
		5	A'	1428	1368	0.958	228	1613
		8	A'	726	720	0.992	228	1614
		11	A"	916	896	0.978	228	1615
CH2CHF	Ethene, fluoro-	8	A'	937	929	0.991	229	1616
		11	A"	881	863	0.980	229	1617
CH3CH2NH2	Ethylamine	3	A'	3081	2840	0.922	230	1618
		11	A'	1084	1086	1.002	230	1619
		14	A'	406	403	0.992	230	1620
		17	A"	3118	2906	0.932	230	1621
		20	A"	1287	1293	1.004	230	1622
		23	A"	293	259	0.885	230	1623
CH3CN	Acetonitrile	3	A1	1436	1385	0.964	231	1624
		7	E	1074	1041	0.970	231	1625
CH3CHO	Acetaldehyde	5	A'	1487	1433	0.964	232	1626
		8	A'	1146	1114	0.972	232	1627
		11	A"	3141	2964	0.944	232	1628
		14	A"	784	764	0.974	232	1629
CH3CH2SH	ethanethiol	1	A'	3159	2966	0.939	233	1630
		4	A'	2737	2580	0.942	233	1631
		7	A'	1443	1385	0.960	233	1632
		15	A"	3150	2930	0.930	233	1633
		18	A"	1068	1049	0.982	233	1634
CH2Cl2	Methylene chloride	1	A1	3169	2999	0.946	234	1635
CH2F2	Methane, difluoro-	6	B1	3218	3014	0.937	235	1636
		9	B2	1082	1090	1.007	235	1637
CHONH2	formamide	6	A'	1429	1390	0.973	236	1638
		9	A'	566	581	1.026	236	1639
		12	A"	189	289	1.530	236	1640
HNCO	Isocyanic acid	1	A'	3731	3538	0.948	237	1641
		4	A'	769	777	1.010	237	1642
CS2	Carbon disulfide	3	Πu	392	397	1.013	238	1643
CH3SCH3	Dimethyl sulfide	1	A1	3183	2998	0.942	239	1644
		4	A1	1408	1331	0.945	239	1645
		7	A1	267	282	1.055	239	1646
		15	B1	185	182	0.986	239	1647
		18	B2	1505	1444	0.959	239	1648
		21	B2	761	743	0.976	239	1649
C3H6	Cyclopropane	4	A1"	1172	1126	0.961	240	1650
		7	A2"	873	854	0.978	240	1651
		9	E'	1500	1438	0.959	240	1652
		12	E"	3260	3082	0.945	240	1653
C2H4O	Ethylene oxide	2	A1	1566	1498	0.956	241	1654
		5	A1	892	877	0.983	241	1655
CH3CH(CH3)CH3	Isobutane	1	A1	3139	2962	0.944	242	1656
		4	A1	1539	1477	0.960	242	1657
		12	A2	211	198	0.939	242	1658
		14	E	3130	2962	0.946	242	1659
		17	E	1514	1475	0.974	242	1660
		24	E	262			242	1661
CH3CHClCH3	Propane, 2-chloro-	1	A'	3180	3005	0.945	243	1662
		4	A'	3080	2878	0.935	243	1663
		7	A'	1449	1390	0.959	243	1664
		10	A'	1101	1065	0.967	243	1665
		13	A'	428	418	0.976	243	1666
		21	A"	1434	1377	0.960	243	1667
		24	A"	968	972	1.005	243	1668
		27	A"	244	276	1.129	243	1669
CH2CCl2	Ethene, 1,1-dichloro-	2	A1	1672	1627	0.973	244	1670
		5	A1	306	299	0.978	244	1671
		8	B1	459	460	1.003	244	1672
		11	B2	797	800	1.003	244	1673
CH3COCl	Acetyl Chloride	2	A'	3100	2948	0.951	245	1674
		10	A'	348	348	0.999	245	1675
		13	A"	1059	1032	0.974	245	1676
CH3CHF2	Ethane, 1,1-difluoro-	2	A'	3152	2975	0.944	246	1677
		5	A'	1460	1413	0.968	246	1678
		8	A'	1147	1140	0.994	246	1679
		11	A'	460	468	1.018	246	1680
CH2CF2	Ethene, 1,1-difluoro-	3	A1	1432	1360	0.950	247	1681
		6	A2	722	714	0.989	247	1682
CCl2O	Phosgene	5	B2	855	849	0.993	248	1683
N(CH3)3	Trimethylamine	4	A1	1504	1444	0.960	249	1684
		7	A1	378	367	0.970	249	1685
		10	A2	1081	1046	0.968	249	1686
		14	E	2952	2776	0.940	249	1687
		18	E	1325	1275	0.963	249	1688
		21	E	426	424	0.995	249	1689
CFCl3	Trichloromonofluoromethane	2	A1	535	535	1.001	250	1690
		6	E	249	241	0.967	250	1691
CF3Cl	Methane, chlorotrifluoro-	2	A1	774	781	1.008	251	1692
		6	E	345	350	1.013	251	1693
C2F6	hexafluoroethane	2	A1g	798	809	1.014	252	1694
		5	A2u	1110	1117	1.006	252	1695
		10	Eu	1245	1251	1.005	252	1696
C5H8	1,3-Butadiene, 2-methyl-	5	A'	3184	3000	0.942	253	1697
		8	A'	1711	1638	0.957	253	1698
		11	A'	1483	1420	0.958	253	1699
		14	A'	1349	1313	0.973	253	1700
		17	A'	1023	1012	0.989	253	1701
		25	A"	1078	1034	0.959	253	1702
		28	A"	909	907	0.997	253	1703
		31	A"	392	290	0.740	253	1704
CHOCH(CH3)CH3	Propanal, 2-methyl-	3	A'	3108	2940	0.946	254	1705
		11	A'	1335	1329	0.996	254	1706
		14	A'	938	922	0.983	254	1707
		17	A'	355	395	1.112	254	1708
		20	A"	3158	2990	0.947	254	1709
		23	A"	1517	1467	0.967	254	1710
		26	A"	1362	1290	0.947	254	1711
CH2ClCHClCH3	Propane, 1,2-dichloro-	3	A	3175	2991	0.942	255	1712
		6	A	3090	2908	0.941	255	1713
		9	A	1505	1446	0.961	255	1714
		12	A	1347	1286	0.955	255	1715
		15	A	1163	1120	0.963	255	1716
		23	A	356	358	1.007	255	1717
		26	A	209	203	0.972	255	1718
CH3COCH2CH3	2-Butanone	1	A'	3199	2983	0.932	256	1719
		4	A'	3078	2910	0.946	256	1720
		7	A'	1525	1460	0.957	256	1721
		10	A'	1441	1373	0.953	256	1722
		13	A'	1207	1182	0.979	256	1723
		21	A"	3176	2983	0.939	256	1724
		24	A"	1519	1460	0.961	256	1725
		27	A"	1146	1108	0.967	256	1726
		30	A"	473	460	0.972	256	1727
		33	A"	46i	87	-1.901	256	1728
CHClCCl2	Trichloroethylene	4	A'	949	931	0.981	257	1729
		7	A'	392	384	0.981	257	1730
		10	A"	805	780	0.969	257	1731
C6H5CHO	benzaldehyde	2	A'	3241	3081	0.951	258	1732
		5	A'	3209	3034	0.946	258	1733
		8	A'	1657	1614	0.974	258	1734
		11	A'	1498	1460	0.975	258	1735
		14	A'	1350	1276	0.945	258	1736
		22	A'	660	649	0.984	258	1737
		25	A'	219	224	1.022	258	1738
		28	A"	968	978	1.010	258	1739
		31	A"	744	740	0.995	258	1740
		34	A"	406	400	0.986	258	1741
CH2CHCHCH2	1,3-Butadiene	2	Ag	3192	3003	0.941	259	1742
		5	Ag	1497	1438	0.960	259	1743
		8	Ag	910	894	0.982	259	1744
		16	Bg	769	770	1.001	259	1745
		19	Bu	3187	2984	0.936	259	1746
		22	Bu	1332	1294	0.971	259	1747
CHCCH2CH3	1-Butyne	3	A'	3084			260	1748
		6	A'	1531	1470	0.960	260	1749
		9	A'	1370	1322	0.965	260	1750
		12	A'	856	840	0.982	260	1751
		15	A'	199	197	0.986	260	1752
		23	A"	355	344	0.968	260	1753
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3145	2957	0.940	261	1754
		9	Au	792	773	0.976	261	1755
		12	Bg	1317	1264	0.960	261	1756
		15	Bu	1518	1461	0.963	261	1757
		18	Bu	218	222	1.021	261	1758
C3H3N	acrylonitrile	2	A'	3234	3078	0.952	262	1759
		5	A'	1685	1615	0.958	262	1760
		8	A'	1120	1096	0.978	262	1761
		11	A'	232	242	1.041	262	1762
		14	A"	697	683	0.980	262	1763
C3H6O	2-Propen-1-ol	2	A	3279	3102	0.946	263	1764
		10	A	1432	1384	0.966	263	1765
		13	A	1235	1191	0.965	263	1766
		16	A	1029	1038	1.008	263	1767
		19	A	930	885	0.951	263	1768
		22	A	338	377	1.117	263	1769
C2H2O2	Ethanedial	1	Ag	3031	2843	0.938	264	1770
		4	Ag	1092	1065	0.975	264	1771
		7	Au	132	127	0.961	264	1772
		10	Bu	1764	1732	0.982	264	1773
CH3OCHO	methyl formate	3	A'	3107	2943	0.947	265	1774
		6	A'	1488	1445	0.971	265	1775
		9	A'	1195	1166	0.976	265	1776
		17	A"	346	332	0.959	265	1777
C6H5Cl	chlorobenzene	3	A1	3220	3031	0.941	266	1778
		11	A1	419	417	0.995	266	1779
		14	A2	408	403	0.989	266	1780
		17	B1	739	741	1.002	266	1781
		20	B1	185	198	1.073	266	1782
		23	B2	1642	1598	0.973	266	1783
		26	B2	1341	1271	0.947	266	1784
C5H12	Pentane	3	A1	3060	2866	0.937	267	1785
		6	A1	1523	1463	0.961	267	1786
		9	A1	1388	1346	0.970	267	1787
		17	A2	1526	1462	0.958	267	1788
		20	A2	1005	993	0.988	267	1789
		23	A2	109	131	1.201	267	1790
		26	B1	3072	2930	0.954	267	1791
		29	B1	1228	1170	0.953	267	1792
		37	B2	1531	1476	0.964	267	1793
		40	B2	1426	1379	0.967	267	1794
		43	B2	1055	1024	0.971	267	1795
CH3CH2CH2CN	Butanenitrile	1	A'	3159	2977	0.942	268	1796
		4	A'	3073	2883	0.938	268	1797
		12	A'	1130	1100	0.974	268	1798
		15	A'	890	842	0.946	268	1799
		18	A'	164			268	1800
		21	A"	3121	2950	0.945	268	1801
		24	A"	1276	1234	0.967	268	1802
		27	A"	754	764	1.013	268	1803
C3H2N2	Malononitrile	8	A2	355	367	1.034	269	1804
		11	B1	327	337	1.031	269	1805
		14	B2	993	982	0.989	269	1806
C4H5N	Pyrrole	1	A1	3713	3531	0.951	270	1807
		4	A1	1517	1472	0.971	270	1808
		7	A1	1109	1075	0.969	270	1809
		10	A2	850	864	1.016	270	1810
		18	B2	3279	3119	0.951	270	1811
		21	B2	1327	1288	0.971	270	1812
		24	B2	878	866	0.986	270	1813
C4H8O	Furan, tetrahydro-	3	A	3090	2913	0.943	271	1814
		6	A	1524	1462	0.959	271	1815
		9	A	1270	1227	0.966	271	1816
		12	A	1051	1029	0.980	271	1817
		20	B	3091	2912	0.942	271	1818
		23	B	1514	1450	0.958	271	1819
		26	B	1274	1244	0.977	271	1820
		29	B	981	955	0.974	271	1821
		32	B	584	591	1.013	271	1822
C4H4O	Furan	1	A1	3337	3161	0.947	272	1823
		4	A1	1433	1384	0.966	272	1824
		7	A1	1024	995	0.972	272	1825
		15	B2	3332	3154	0.947	272	1826
		18	B2	1301	1267	0.974	272	1827
		21	B2	890	873	0.981	272	1828
C4H4S	Thiophene	2	A1	3264	3098	0.949	273	1829
		5	A1	1119	1083	0.968	273	1830
		8	A1	618	608	0.984	273	1831
		11	A2	557	567	1.018	273	1832
		19	B2	1121	1085	0.968	273	1833
C6H14	Hexane	1	Ag	3145	2966	0.943	274	1834
		4	Ag	3040	2852	0.938	274	1835
		7	Ag	1511	1440	0.953	274	1836
		10	Ag	1356	1305	0.962	274	1837
		13	Ag	1031	1007	0.977	274	1838
		21	Au	1349	1303	0.966	274	1839
		24	Au	819	824	1.007	274	1840
		27	Au	100	94	0.944	274	1841
		30	Bg	3097	2908	0.939	274	1842
		33	Bg	1343	1305	0.972	274	1843
		41	Bu	3066	2884	0.941	274	1844
		44	Bu	1538	1476	0.960	274	1845
		47	Bu	1437	1387	0.965	274	1846
		50	Bu	1092	1061	0.971	274	1847
		53	Bu	469	470	1.001	274	1848
C4H4N2	Succinonitrile	3	Ag	1499	1422	0.949	275	1849
		6	Ag	973	809	0.831	275	1850
		9	Au	3166	2985	0.943	275	1851
		12	Au	385	357	0.927	275	1852
		20	Bu	1505	1425	0.947	275	1853
		23	Bu	513	526	1.025	275	1854
C5H5N	Pyridine	2	A1	3223	3073	0.953	276	1855
		5	A1	1525	1483	0.973	276	1856
		8	A1	1050	1032	0.982	276	1857
		19	B2	3238	3087	0.953	276	1858
		22	B2	1484	1442	0.972	276	1859
		25	B2	1183	1143	0.966	276	1860
C3H6O3	1,3,5-Trioxane	2	A1	3010	2855	0.949	277	1861
		5	A1	985	970	0.985	277	1862
		12	E	2995	2855	0.953	277	1863
		15	E	1340	1309	0.977	277	1864
		18	E	953	935	0.981	277	1865
C5H11N	Piperidine	3	A'	3113	2931	0.942	278	1866
		6	A'	3049	2850	0.935	278	1867
		9	A'	1517	1452	0.957	278	1868
		12	A'	1401	1365	0.975	278	1869
		15	A'	1184	1164	0.983	278	1870
		23	A'	435	432	0.992	278	1871
		26	A"	3117	2940	0.943	278	1872
		29	A"	2947	2803	0.951	278	1873
		32	A"	1492	1436	0.962	278	1874
		35	A"	1364	1285	0.942	278	1875
		43	A"	832	810	0.974	278	1876
		3	A'	3107	2931	0.943	278	1877
		6	A'	3050	2850	0.934	278	1878
		9	A'	1510	1452	0.961	278	1879
		12	A'	1398	1365	0.976	278	1880
		15	A'	1204	1164	0.966	278	1881
		23	A'	439	432	0.985	278	1882
		26	A"	3118	2940	0.943	278	1883
		29	A"	3046	2803	0.920	278	1884
		32	A"	1490	1436	0.964	278	1885
		35	A"	1365	1285	0.942	278	1886
		43	A"	817	810	0.991	278	1887
CH2CHCH3	Propene	2	A'	3188	3013	0.945	279	1888
		5	A'	3065	2871	0.937	279	1889
		16	A"	1505	1443	0.959	279	1890
		19	A"	934	912	0.976	279	1891
CH3OCH3	Dimethyl ether	3	A1	1541	1464	0.950	280	1892
		6	A1	947	928	0.980	280	1893
		14	B1	1205	1179	0.978	280	1894
		17	B2	3016	2817	0.934	280	1895
		20	B2	1212	1227	1.012	280	1896
C2F4	Tetrafluoroethylene	3	Ag	391	394	1.008	281	1897
		6	B1u	543	558	1.028	281	1898
		9	B2u	206	218	1.057	281	1899
CH3CH2CHO	Propanal	2	A'	3092	2904	0.939	282	1900
		5	A'	1784	1743	0.977	282	1901
		8	A'	1446	1390	0.961	282	1902
		11	A'	1128	1093	0.969	282	1903
		19	A"	1293	1250	0.966	282	1904
		22	A"	681	660	0.969	282	1905
C4H9N	Pyrrolidine	4	A'	3108	2889	0.929	283	1906
		7	A'	1531	1447	0.945	283	1907
		10	A'	1261	1228	0.974	283	1908
		13	A'	1013	920	0.909	283	1909
		16	A'	885	832	0.940	283	1910
		24	A"	1538	1459	0.949	283	1911
		27	A"	1343	1268	0.944	283	1912
		30	A"	1214	1171	0.964	283	1913
		33	A"	944	883	0.935	283	1914
		36	A"	86	65	0.757	283	1915
C4H8O2	1,4-Dioxane	3	Ag	1519	1444	0.951	284	1916
		6	Ag	1161	1128	0.971	284	1917
		9	Ag	438	435	0.994	284	1918
		12	Au	3030	2863	0.945	284	1919
		20	Bg	3147	2968	0.943	284	1920
		23	Bg	1374	1335	0.972	284	1921
		26	Bg	874	853	0.976	284	1922
		29	Bu	3042	2863	0.941	284	1923
		32	Bu	1325	1291	0.974	284	1924
C2Cl4	Tetrachloroethylene	1	Ag	1628	1571	0.965	285	1925
		4	Au	95	110	1.157	285	1926
		7	B2g	447	512	1.146	285	1927
		10	B3g	1004	1000	0.996	285	1928
C5H8	Cyclopentene	7	A'	1533	1467	0.957	286	1929
		10	A'	1245	1284	1.031	286	1930
		13	A'	986	964	0.978	286	1931
		16	A'	716	692	0.966	286	1932
		19	A"	3221	3039	0.943	286	1933
		27	A"	1159	1207	1.041	286	1934
		30	A"	931	937	1.006	286	1935
		33	A"	394	387	0.983	286	1936
C2H5N	Aziridine	1	A'	3550	3338	0.940	287	1937
		4	A'	1556	1482	0.953	287	1938
		7	A'	1134	1090	0.961	287	1939
		10	A'	781	773	0.989	287	1940
		13	A"	1525	1463	0.959	287	1941
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	3	A1	1240	1179	0.951	288	1942
		6	A2	901	876	0.972	288	1943
		9	B2	3259	3072	0.943	288	1944
		12	B2	580	571	0.985	288	1945
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3277	3073	0.938	289	1946
		4	Ag	869	846	0.973	289	1947
		7	Au	212	227	1.068	289	1948
C4H6	Bicyclo[1.1.0]butane	7	A1	868	839	0.966	290	1949
		10	A2	1202	1172	0.975	290	1950
		13	A2	867	838	0.967	290	1951
		16	B1	1156	1092	0.945	290	1952
		19	B2	3214	3044	0.947	290	1953
C5H8	Spiropentane	2	A1	1523	1423	0.935	291	1954
		5	A1	607	588	0.969	291	1955
		8	A2	853	919	1.078	291	1956
		16	B2	1035	990	0.956	291	1957
		20	E	1489	1431	0.961	291	1958
		23	E	902	870	0.964	291	1959
C8H8	cubane	8	Eu	613	617	1.007	292	1960
		14	T2g	1232	1182	0.959	292	1961
		15	T2g	840	821	0.977	292	1962
		16	T2g	672	665	0.990	292	1963
		17	T2u	1082	1036	0.957	292	1964
		18	T2u	846	829	0.980	292	1965
C3H6S	Thietane	3	A'	3113	2946	0.946	293	1966
		11	A'	871	845	0.970	293	1967
		14	A'	165			293	1968
		17	A"	1512	1454	0.962	293	1969
		20	A"	1216	1165	0.958	293	1970
		23	A"	844	823	0.975	293	1971
C3H3NO	Isoxazole	2	A'	3315	3128	0.944	294	1972
		5	A'	1473	1560	1.059	294	1973
		13	A'	873			294	1974
		16	A"	775	764	0.986	294	1975
C3H3NO	Oxazole	2	A'	3335	3144	0.943	295	1976
		5	A'	1537	1504	0.978	295	1977
		13	A'	913	854	0.936	295	1978
		16	A"	748	750	1.002	295	1979
C2H3N3	1H-1,2,4-Triazole	10	A'	1156	1155	0.999	296	1980
		13	A'	956	930	0.973	296	1981
		16	A"	692	693	1.002	296	1982
C4H4N2	Pyridazine	2	A1	3233	3043	0.941	297	1983
		5	A1	1223	1283	1.049	297	1984
		8	A1	1004	964	0.960	297	1985
		11	A2	937	863	0.922	297	1986
		19	B2	1617	1565	0.968	297	1987
		22	B2	1092	1052	0.964	297	1988
C4H4N2	1,3-Diazine	3	A1	3212	3049	0.949	298	1989
		11	A2	402	398	0.991	298	1990
		14	B1	815	804	0.986	298	1991
		17	B2	3216	3047	0.947	298	1992
		20	B2	1408	1356	0.963	298	1993
		23	B2	1100	1071	0.973	298	1994
C4H4N2	Pyrazine	2	Ag	1628	1580	0.970	299	1995
		5	Ag	609	602	0.989	299	1996
		8	B1g	942	927	0.984	299	1997
		16	B2u	1453	1411	0.971	299	1998
		19	B3g	3214	3040	0.946	299	1999
		22	B3g	718	704	0.980	299	2000
C3H3N3	1,3,5-Triazine	3	A1'	1011	992	0.981	300	2001
		11	E'	1201	1176	0.979	300	2002
		14	E"	347	340	0.980	300	2003
N2H4	Hydrazine	3	A	1719	1642	0.955	301	2004
		6	A	829	780	0.941	301	2005
		9	B	3511	3314	0.944	301	2006
		12	B	982	966	0.983	301	2007
C2H5SC2H5	Diethyl sulfide	6	A1	1442	1380	0.957	302	2008
		9	A1	1013	974	0.962	302	2009
		12	A1	141			302	2010
		15	A2	1519			302	2011
		18	A2	797			302	2012
		21	B1	3166	2967	0.937	302	2013
		29	B2	3156	2967	0.940	302	2014
		32	B2	1529	1450	0.948	302	2015
		35	B2	1311	1259	0.960	302	2016
		38	B2	706	693	0.981	302	2017
CF2O	Carbonic difluoride	1	A1	1962	1928	0.983	303	2018
		4	B1	758	774	1.021	303	2019
CF3CN	Acetonitrile, trifluoro-	4	A1	519	522	1.006	304	2020
		6	E	617	618	1.002	304	2021
C2H4S	Thiirane	1	A1	3176	3014	0.949	305	2022
CH3CF3	Ethane, 1,1,1-trifluoro-	2	A1	1461	1412	0.966	306	2023
		5	A1	593	606	1.022	306	2024
		9	E	1237	1230	0.995	306	2025
C4H2	Diacetylene	1	Σg	3503	3293	0.940	307	2026
		9	Πu	260	231	0.890	307	2027
C2N2	Cyanogen	2	Σg	879	846	0.963	308	2028
CH2CCH2	allene	2	A1	1505	1443	0.959	309	2029
		5	B2	3181	3007	0.945	309	2030
		8	E	3265	3086	0.945	309	2031
CH2CO	Ketene	3	A1	1431	1388	0.970	310	2032
OCS	Carbonyl sulfide	2	Σ	875	859	0.982	311	2033
C5H12	Propane, 2,2-dimethyl-	2	A1	1461	1381	0.945	312	2034
		5	E	3134	2955	0.943	312	2035
		10	T1	1509	1461	0.968	312	2036
		11	T1	976	932	0.955	312	2037
		12	T1	300	203	0.676	312	2038
		13	T2	3140	2959	0.942	312	2039
		14	T2	3056	2876	0.941	312	2040
C6H6	Fulvene	6	A1	1474	1449	0.983	313	2041
		9	A1	1017	986	0.970	313	2042
		12	A2	909			313	2043
		15	A2	480	494	1.028	313	2044
		18	B1	767	769	1.003	313	2045
		21	B2	3280			313	2046
		29	B2	810	795	0.982	313	2047
CH3CCCH3	2-Butyne	3	A1'	1443	1380	0.956	314	2048
		6	A2"	3074	2938	0.956	314	2049
		9	E'	3145	2973	0.945	314	2050
		12	E'	197	213	1.079	314	2051
C3H6O	Oxetane	2	A1	3079	2930	0.952	315	2052
		10	A2	1249	1283	1.027	315	2053
		13	B1	3183	3007	0.945	315	2054
		16	B1	1155	1142	0.988	315	2055
		19	B2	3072	2966	0.966	315	2056
		22	B2	1281	1363	1.064	315	2057
C3O2	Carbon suboxide	3	Σu	2406	2258	0.938	316	2058
		7	Πu	162	61	0.377	316	2059
C5H10	2-Butene, 2-methyl-	4	A'	3153	2972	0.942	317	2060
		7	A'	3052	2908	0.953	317	2061
		10	A'	1524	1453	0.954	317	2062
		27	A"	3107	2972	0.956	317	2063
		30	A"	1496	1453	0.971	317	2064
C5H6	1,3-Cyclopentadiene	2	A1	3252	3075	0.946	318	2065
		5	A1	1440	1378	0.957	318	2066
		13	A2	708	700	0.989	318	2067
		16	B1	944	925	0.979	318	2068
		19	B1	339	350	1.032	318	2069
		22	B2	1640	1580	0.963	318	2070
		25	B2	1125	1090	0.969	318	2071
CH3COF	Acetyl fluoride	3	A'	1900	1870	0.984	319	2072
		6	A'	1203	1188	0.988	319	2073
		9	A'	588	598	1.018	319	2074
		12	A"	1502	1437	0.957	319	2075
CH2CHCHClCH3	1-Butene, 3-chloro-	2	A	3203	3017	0.942	320	2076
		10	A	1513	1447	0.957	320	2077
		13	A	1349	1297	0.962	320	2078
		16	A	1213	1174	0.968	320	2079
		19	A	1025	988	0.964	320	2080
		22	A	886	864	0.976	320	2081
		25	A	462	456	0.988	320	2082
CH2CCHCH3	1,2-Butadiene	2	A'	3173	3010	0.949	321	2083
		5	A'	2054	1970	0.959	321	2084
		8	A'	1433	1389	0.969	321	2085
		11	A'	1105	1074	0.972	321	2086
		14	A'	571	555	0.973	321	2087
		22	A"	539	523	0.970	321	2088
CH3F	Methyl fluoride	3	A1	1044	1049	1.004	322	2089
		5	E	1523	1467	0.963	322	2090
CH3PH2	Methyl phosphine	1	A'	3184	3000	0.942	323	2091
		4	A'	1496	1450	0.969	323	2092
		12	A"	1503	1450	0.965	323	2093
		15	A"	237	207	0.872	323	2094
C5H8	1,2-Butadiene, 3-methyl-	2	A1	3165	2941	0.929	324	2095
		5	A1	1537	1470	0.957	324	2096
		13	A2	1500	1470	0.980	324	2097
		19	B1	1515	1470	0.970	324	2098
		22	B1	438	443	1.012	324	2099
		25	B2	3172	2941	0.927	324	2100
		28	B2	1422	1369	0.963	324	2101
CH3NO3	Methyl nitrate	3	A'	1710	1678	0.981	325	2102
		6	A'	1303	1287	0.988	325	2103
		9	A'	847	854	1.008	325	2104
		12	A'	340	340	1.001	325	2105
C5H6S	Thiophene, 3-methyl-	1	A'	3294	3111	0.944	326	2106
		4	A'	3161	2971	0.940	326	2107
		12	A'	1198	1154	0.963	326	2108
		15	A'	954	931	0.976	326	2109
		18	A'	669	659	0.985	326	2110
		21	A"	3134	2945	0.940	326	2111
		24	A"	874	874	1.000	326	2112
		27	A"	580	594	1.024	326	2113
CH3SCH2CH3	Ethane, (methylthio)-	1	A'	3184	2991	0.939	327	2114
		4	A'	3078	2871	0.933	327	2115
		7	A'	1515	1435	0.947	327	2116
		10	A'	1396	1321	0.946	327	2117
		13	A'	1013			327	2118
		21	A"	3125	2920	0.934	327	2119
		24	A"	1281	1239	0.967	327	2120
		27	A"	805	757	0.940	327	2121
		30	A"	68			327	2122
CH3ONO	Methyl nitrite	2	A'	3098	2950	0.952	328	2123
		5	A'	1459	1408	0.965	328	2124
		13	A"	1166	1143	0.980	328	2125
CH3SSCH3	Disulfide, dimethyl	8	A	993	949	0.955	329	2126
		11	A	234	240	1.028	329	2127
		14	B	3195	2990	0.936	329	2128
		17	B	1503	1430	0.951	329	2129
		20	B	999	955	0.956	329	2130
C6H10	2-Hexyne	8	A'	1533	1462	0.954	330	2131
		11	A'	1504	1450	0.964	330	2132
		14	A'	1406	1348	0.959	330	2133
		17	A'	1127	1097	0.973	330	2134
		20	A'	907	893	0.984	330	2135
		28	A"	3119	2942	0.943	330	2136
		31	A"	1508	1450	0.961	330	2137
		34	A"	1137	1091	0.960	330	2138
		37	A"	753	740	0.983	330	2139
		40	A"	212	220	1.036	330	2140
C3H7N	Cyclopropylamine	1	A'	3537	3348	0.946	331	2141
		4	A'	3123	2975	0.953	331	2142
		7	A'	1429	1374	0.962	331	2143
		10	A'	1072	1150	1.072	331	2144
		18	A"	3179	3023	0.951	331	2145
		21	A"	1215	1045	0.860	331	2146
		24	A"	912	884	0.970	331	2147
		27	A"	278	254	0.913	331	2148
C6H8	1,3,5-Hexatriene, (E)-	3	Ag	3184	3054	0.959	332	2149
		6	Ag	1641	1579	0.962	332	2150
		9	Ag	1325	1220	0.921	332	2151
		12	Ag	446	444	0.996	332	2152
		15	Au	957	941	0.983	332	2153
		18	Au	242			332	2154
		26	Bu	3192	3045	0.954	332	2155
		29	Bu	1694	1629	0.962	332	2156
		32	Bu	1296	1255	0.968	332	2157
		35	Bu	544	590	1.084	332	2158
C4H6	Cyclobutene	2	A1	3086	2935	0.951	333	2159
		5	A1	1238	1276	1.031	333	2160
		8	A1	903	886	0.982	333	2161
		16	B1	878	846	0.963	333	2162
		19	B2	3081	2916	0.947	333	2163
		22	B2	1252	1214	0.970	333	2164
CH3SiH3	methyl silane	1	A1	3078	2898	0.942	334	2165
		4	A1	969	940	0.970	334	2166
		7	E	3165	2982	0.942	334	2167
		10	E	985	980	0.994	334	2168
C4N2	2-Butynedinitrile	8	Πu	520	472	0.908	335	2169
NaOH	sodium hydroxide	1	Σ	3981	3637	0.914	336	2170
Si2H6	disilane	1	A1g	2272	2152	0.947	337	2171
		4	A1u	140	131	0.938	337	2172
		7	Eg	2273	2155	0.948	337	2173
CCl2	dichloromethylene	2	A1	337	335	0.995	338	2174
C5H10S	2H-Thiopyran, tetrahydro-	3	A'	3103	2929	0.944	339	2175
		6	A'	3048	2849	0.935	339	2176
		9	A'	1491	1426	0.956	339	2177
		12	A'	1285	1237	0.962	339	2178
		20	A'	507	504	0.994	339	2179
		23	A'	180	194	1.078	339	2180
		26	A"	3073	2892	0.941	339	2181
		29	A"	1487	1405	0.945	339	2182
		32	A"	1324	1269	0.958	339	2183
		40	A"	698	688	0.985	339	2184
C3H5	Allyl radical	2	A1	3200	3048	0.952	340	2185
		5	A1	1292	1245	0.964	340	2186
		11	B1	806	802	0.995	340	2187
		14	B2	3193	3016	0.944	340	2188
		17	B2	1203	1182	0.982	340	2189
C5H8	1,3-Pentadiene, (E)-	3	A'	3184	3015	0.947	341	2190
		6	A'	3151	2940	0.933	341	2191
		9	A'	1673	1610	0.962	341	2192
		12	A'	1438	1385	0.963	341	2193
		20	A'	484	483	0.997	341	2194
		23	A"	3118	2971	0.953	341	2195
		26	A"	1040	1002	0.963	341	2196
		29	A"	832	820	0.986	341	2197
		32	A"	204	129	0.632	341	2198
CH2NH	Methanimine	1	A'	3485	3263	0.936	342	2199
		9	A"	1102	1061	0.962	342	2200
CF2	Difluoromethylene	1	A1	1214	1225	1.009	343	2201
CF3	Trifluoromethyl radical	2	A1	689	701	1.018	344	2202
		4	E	495	509	1.027	344	2203
C4H9N	Cyclobutylamine	3	A'	3144	2950	0.938	345	2204
		6	A'	3019	2887	0.956	345	2205
		9	A'	1501	1443	0.961	345	2206
		12	A'	1254	1237	0.987	345	2207
		15	A'	970	1050	1.083	345	2208
		23	A"	3148	2970	0.943	345	2209
		26	A"	1358	1213	0.893	345	2210
		29	A"	1233	1036	0.840	345	2211
		32	A"	953	912	0.957	345	2212
		35	A"	395	354	0.896	345	2213
SF6	Sulfur Hexafluoride	3	T1u	929	948	1.020	346	2214
		4	T1u	565	616	1.090	346	2215
		5	T2g	477	525	1.100	346	2216
		6	T2u	317	347	1.095	346	2217
HCO	Formyl radical	1	A'	2751	2434	0.885	347	2218
C3H4	cyclopropene	1	A1	3347	3158	0.944	348	2219
		4	A1	1551	1483	0.956	348	2220
		7	A2	1026	996	0.971	348	2221
		10	B1	1126	1088	0.966	348	2222
C4H8O	Cyclobutanol	1	A'	3839	3656	0.952	349	2223
		4	A'	3124	2968	0.950	349	2224
		12	A'	1225	1120	0.914	349	2225
		15	A'	989	963	0.974	349	2226
		18	A'	613	602	0.982	349	2227
		21	A"	3152	2979	0.945	349	2228
		24	A"	1313	1211	0.922	349	2229
		32	A"	397	380	0.957	349	2230
C3H3	Propargyl radical	6	B1	671	687	1.025	350	2231
CS	carbon monosulfide	1	Σ	1277	1285	1.006	351	2232
NF2	Difluoroamino radical	1	A1	1082	1075	0.994	352	2233
SiH2Cl2	dichlorosilane	1	A1	2335	2224	0.953	353	2234
		4	A1	188	188	1.002	353	2235
		7	B1	606	602	0.994	353	2236
CHOCHCHCH3	2-Butenal	1	A'	3218	3058	0.950	354	2237
		4	A'	3069	2938	0.957	354	2238
		7	A'	1709	1649	0.965	354	2239
		10	A'	1430	1375	0.962	354	2240
		13	A'	1186	1147	0.967	354	2241
		16	A'	544	539	0.991	354	2242
		24	A"	791	780	0.986	354	2243
		27	A"	127	122	0.964	354	2244
C4H5N	Cyclopropanecarbonitrile	5	A'	1536	1468	0.956	355	2245
		8	A'	1152	1125	0.976	355	2246
		11	A'	825	808	0.979	355	2247
		14	A'	210	222	1.057	355	2248
		17	A"	1498	1442	0.963	355	2249
C4H6	Methylenecyclopropane	1	A1	3178	3010	0.947	356	2250
		4	A1	1512	1437	0.950	356	2251
		7	A1	1059	1002	0.946	356	2252
		10	A2	1181	1144	0.968	356	2253
		18	B2	3267	3086	0.945	356	2254
		21	B2	1157	1174	1.015	356	2255
		24	B2	357	290	0.812	356	2256
C5H12S	Propane, 2-methyl-2-(methylthio)-	3	A'	3147	2967	0.943	357	2257
		6	A'	3071	2875	0.936	357	2258
		9	A'	1528	1460	0.956	357	2259
		12	A'	1454	1391	0.956	357	2260
		20	A'	831	815	0.980	357	2261
		23	A'	426	419	0.984	357	2262
		26	A'	277			357	2263
		29	A"	3161	2967	0.938	357	2264
		32	A"	3062	2875	0.939	357	2265
		43	A"	408	403	0.988	357	2266
		46	A"	231			357	2267
HCP	HCP	2	Σ	1287	1278	0.993	358	2268
SO3	Sulfur trioxide	1	A1'	988	1065	1.078	359	2269
AlCl3	Aluminum trichloride	3	E'	625	595	0.952	360	2270
C2Cl2	dichloroacetylene	2	Σg	478	477	0.999	361	2271
ClFO3	Perchloryl fluoride	2	A1	649	715	1.101	362	2272
		6	E	339	405	1.195	362	2273
SiO2	silicon dioxide	2	Σu	1406	1416	1.007	363	2274
BF3	Borane, trifluoro-	1	A1'	876	888	1.014	364	2275
NaH	sodium hydride	1	Σ	1190	1172	0.985	365	2276
PF5	Phosphorus pentafluoride	6	E'	499	533	1.067	366	2277
H2CO	Formaldehyde	1	A1	2973	2782	0.936	367	2278
		4	B1	1203	1167	0.970	367	2279
C3H4O2	β–Propiolactone	2	A'	3135	2935	0.936	368	2280
		5	A'	1486	1427	0.960	368	2281
		8	A'	1116	1093	0.979	368	2282
		11	A'	901	891	0.989	368	2283
		19	A"	812	790	0.972	368	2284
CH3CH2OH	Ethanol	4	A'	3036	2900	0.955	369	2285
		7	A'	1471	1412	0.960	369	2286
		10	A'	1111	1091	0.982	369	2287
		13	A'	420	417	0.991	369	2288
		16	A"	1510	1446	0.958	369	2289
HCOOH	Formic acid	8	A"	1054	1033	0.980	370	2290
CH3COOH	Acetic acid	2	A'	3223	3051	0.947	371	2291
		5	A'	1499	1430	0.954	371	2292
		8	A'	1214	1182	0.974	371	2293
		11	A'	580	657	1.133	371	2294
		14	A"	1504	1430	0.951	371	2295
CH3OH	Methyl alcohol	3	A'	3048	2844	0.933	372	2296
		6	A'	1369	1345	0.982	372	2297
		9	A"	3109	2960	0.952	372	2298
		12	A"	319	200	0.626	372	2299
CH3COCH3	Acetone	1	A1	3201	3019	0.943	373	2300
		4	A1	1496	1435	0.959	373	2301
		7	A1	799	777	0.972	373	2302
		18	B2	3201	3019	0.943	373	2303
		21	B2	1416	1364	0.963	373	2304
		24	B2	534	530	0.993	373	2305
		1	A'	3180	3019	0.949	373	2306
		4	A'	1523	1435	0.942	373	2307
		7	A'	1281	777	0.606	373	2308
		18	A"	1488	3019	2.029	373	2309
		21	A"	977	1364	1.397	373	2310
		24	A"	185	530	2.870	373	2311
CHCl3	Chloroform	1	A1	3223	3034	0.942	374	2312
		4	E	1271	1220	0.960	374	2313
C6H6	Benzene	2	A1g	1016	992	0.977	375	2314
		10	B2u	1186	1150	0.970	375	2315
		12	E1u	3234	3063	0.947	375	2316
		15	E2g	3220	3047	0.946	375	2317
		18	E2g	615	606	0.986	375	2318
CH3CCl3	Ethane, 1,1,1-trichloro-	3	A1	1097	1075	0.980	376	2319
		6	A2	319	214	0.672	376	2320
		12	E	244	239	0.978	376	2321
CH4	Methane	4	T2	1372	1306	0.952	377	2322
C2H6	Ethane	3	A1g	1017	995	0.978	378	2323
		6	A2u	1430	1370	0.958	378	2324
		12	Eu	834	822	0.986	378	2325
C2H4	Ethylene	3	Ag	1392	1342	0.964	379	2326
		6	B1u	1497	1444	0.965	379	2327
		9	B2u	841	826	0.983	379	2328
		12	B3u	982	949	0.967	379	2329
C2H2	Acetylene	1	Σg	3552	3374	0.950	380	2330
CH3Cl	Methyl chloride	3	A1	740	732	0.989	381	2331
		5	E	1508	1455	0.964	381	2332
CH3NH2	methyl amine	2	A'	3121	2961	0.949	382	2333
		5	A'	1527	1473	0.965	382	2334
		8	A'	1076	1044	0.970	382	2335
		11	A"	3163	2985	0.944	382	2336
		14	A"	981	1195	1.218	382	2337
CH3SH	Methanethiol	1	A'	3198	3000	0.938	383	2338
		4	A'	1513	1475	0.975	383	2339
		7	A'	816	803	0.984	383	2340
		10	A"	1497	1430	0.955	383	2341
C3H8	Propane	2	A1	3068	2962	0.966	384	2342
		13	A2	922	940	1.020	384	2343
		16	B1	3099	2968	0.958	384	2344
		19	B1	762	748	0.982	384	2345
		22	B2	3064	2887	0.942	384	2346
		25	B2	1388	1338	0.964	384	2347
CH3CCH	propyne	3	A1	2199	2124	0.966	385	2348
		6	E	3155	3008	0.953	385	2349
CH3CH2Cl	Ethyl chloride	1	A'	3161	2967	0.939	386	2350
		4	A'	1527	1463	0.958	386	2351
		7	A'	1353	1289	0.952	386	2352
		15	A"	1295	1251	0.966	386	2353
		18	A"	268	251	0.936	386	2354
CH2CHCl	Ethene, chloro-	4	A'	1677	1608	0.959	387	2355
		7	A'	1057	1030	0.975	387	2356
		10	A"	981	941	0.959	387	2357
CH2CHF	Ethene, fluoro-	2	A'	3272	3080	0.941	388	2358
		5	A'	1431	1380	0.964	388	2359
CH3CH2NH2	Ethylamine	2	A'	3139	2985	0.951	389	2360
		5	A'	1687	1622	0.962	389	2361
		8	A'	1435	1378	0.960	389	2362
		16	A"	3146	2924	0.929	389	2363
		19	A"	1402	1238	0.883	389	2364
		22	A"	787	816	1.037	389	2365
CH3CN	Acetonitrile	5	E	3186	3009	0.945	390	2366
		8	E	362	362	1.000	390	2367
CH3CHO	Acetaldehyde	2	A'	3072	2923	0.952	391	2368
		10	A'	510	509	0.998	391	2369
		13	A"	1145	1102	0.962	391	2370
CH3CH2SH	ethanethiol	3	A'	3081	2872	0.932	392	2371
		6	A'	1517	1453	0.958	392	2372
		9	A'	1131	1097	0.970	392	2373
		12	A'	685	660	0.964	392	2374
CH2Cl2	Methylene chloride	4	A1	288	282	0.978	393	2375
		7	B1	925	898	0.971	393	2376
CH2F2	Methane, difluoro-	3	A1	1108	1111	1.003	394	2377
CHONH2	formamide	3	A'	3031	2854	0.941	395	2378
		11	A"	637	603	0.947	395	2379
HNCO	Isocyanic acid	3	A'	1310	1327	1.013	396	2380
		6	A"	609	656	1.078	396	2381
CH3SCH3	Dimethyl sulfide	3	A1	1513	1444	0.954	397	2382
		6	A1	707	695	0.983	397	2383
		9	A2	1485	1420	0.956	397	2384
		12	B1	3157	2970	0.941	397	2385
		20	B2	935	903	0.966	397	2386
C3H6	Cyclopropane	1	A1'	3186	3038	0.954	398	2387
		10	E'	1081	1029	0.952	398	2388
		13	E"	1231	1188	0.965	398	2389
C2H4O	Ethylene oxide	1	A1	3152	3006	0.954	399	2390
		4	A1	1167	1120	0.960	399	2391
		7	A2	1193	1300	1.090	399	2392
		10	B1	1173	1142	0.973	399	2393
		13	B2	1531	1472	0.962	399	2394
CH3CH(CH3)CH3	Isobutane	3	A1	3048	2880	0.945	400	2395
		6	A1	1230	1177	0.957	400	2396
		9	A2	3139	2962	0.944	400	2397
		15	E	3057	2894	0.947	400	2398
		18	E	1426	1371	0.962	400	2399
		21	E	990	966	0.976	400	2400
CH3CHClCH3	Propane, 2-chloro-	6	A'	1519	1454	0.957	401	2401
		9	A'	1206	1163	0.964	401	2402
		12	A'	632	633	1.002	401	2403
		15	A'	276	253	0.918	401	2404
		18	A"	3075	2947	0.958	401	2405
		26	A"	326	317	0.971	401	2406
CH2CCl2	Ethene, 1,1-dichloro-	3	A1	1427	1400	0.981	402	2407
		6	A2	695	686	0.987	402	2408
		9	B2	3326	3130	0.941	402	2409
CH3COCl	Acetyl Chloride	1	A'	3212	3027	0.942	403	2410
		4	A'	1492	1415	0.949	403	2411
		7	A'	976	956	0.979	403	2412
		15	A"	128	166	1.295	403	2413
CH3CHF2	Ethane, 1,1-difluoro-	4	A'	1511	1457	0.964	404	2414
		7	A'	1173	1171	0.998	404	2415
		10	A'	560	569	1.016	404	2416
		13	A"	1511			404	2417
		16	A"	949	942	0.992	404	2418
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3251	3070	0.944	405	2419
		9	B2	3358	3154	0.939	405	2420
		12	B2	435	438	1.008	405	2421
CCl2O	Phosgene	2	A1	573	567	0.989	406	2422
CHF3	Methane, trifluoro-	1	A1	3219	3036	0.943	407	2423
		4	E	1402	1372	0.978	407	2424
N(CH3)3	Trimethylamine	1	A1	3112	2953	0.949	408	2425
		9	A2	1514	1453	0.959	408	2426
		12	E	3162	2981	0.943	408	2427
		15	E	1535	1471	0.958	408	2428
		22	E	279	281	1.007	408	2429
CFCl3	Trichloromonofluoromethane	4	E	847	847	1.000	409	2430
CF2Cl2	difluorodichloromethane	1	A1	1099	1101	1.002	410	2431
		4	A1	266	262	0.984	410	2432
		7	B1	437	437	1.001	410	2433
CF3Cl	Methane, chlorotrifluoro-	4	E	1209	1212	1.003	411	2434
CF4	Carbon tetrafluoride	2	E	423	435	1.028	412	2435
C2F6	hexafluoroethane	9	Eg	372	380	1.021	413	2436
		12	Eu	214	216	1.012	413	2437
C5H8	1,3-Butadiene, 2-methyl-	2	A'	3276	3095	0.945	414	2438
		10	A'	1529	1464	0.958	414	2439
		13	A'	1433	1363	0.951	414	2440
		16	A'	1101	1072	0.973	414	2441
		19	A'	801	770	0.962	414	2442
		22	A'	281	196	0.697	414	2443
		30	A"	639	615	0.963	414	2444
CHOCH(CH3)CH3	Propanal, 2-methyl-	2	A'	3150	2953	0.937	415	2445
		5	A'	2924	2757	0.943	415	2446
		8	A'	1529	1449	0.948	415	2447
		19	A'	235	212	0.903	415	2448
		22	A"	3069	2885	0.940	415	2449
		25	A"	1423	1437	1.009	415	2450
		28	A"	997	965	0.968	415	2451
		31	A"	332	351	1.059	415	2452
CH2ClCHClCH3	Propane, 1,2-dichloro-	8	A	1519	1459	0.961	416	2453
		11	A	1397	1347	0.964	416	2454
		14	A	1240	1181	0.952	416	2455
		17	A	1051	1023	0.974	416	2456
		20	A	758	750	0.989	416	2457
CH3COCH2CH3	2-Butanone	3	A'	3090	2910	0.942	417	2458
		6	A'	1771	1716	0.969	417	2459
		9	A'	1480	1413	0.955	417	2460
		12	A'	1394	1263	0.906	417	2461
		15	A'	1015	997	0.982	417	2462
		18	A'	590	590	0.999	417	2463
		26	A"	1297	1263	0.974	417	2464
		29	A"	766	768	1.002	417	2465
		32	A"	93	106	1.138	417	2466
CHClCCl2	Trichloroethylene	1	A'	3282	3082	0.939	418	2467
		9	A'	174	178	1.024	418	2468
		12	A"	201	215	1.067	418	2469
C6H5CHO	benzaldehyde	7	A'	1752	1728	0.986	419	2470
		10	A'	1537	1492	0.971	419	2471
		13	A'	1391	1314	0.945	419	2472
		16	A'	1201	1168	0.972	419	2473
		19	A'	1050	1026	0.977	419	2474
		30	A"	860	852	0.991	419	2475
		33	A"	440	450	1.022	419	2476
		36	A"	112	111	0.991	419	2477
CH2CHCHCH2	1,3-Butadiene	1	Ag	3284	3087	0.940	420	2478
		4	Ag	1718	1630	0.949	420	2479
		7	Ag	1243	1196	0.962	420	2480
		10	Au	1053	1013	0.962	420	2481
		13	Au	163	162	0.994	420	2482
		21	Bu	1432	1381	0.964	420	2483
		24	Bu	296	301	1.016	420	2484
CHCCH2CH3	1-Butyne	8	A'	1438	1385	0.963	421	2485
		11	A'	1037	1008	0.972	421	2486
		14	A'	513	509	0.992	421	2487
		17	A"	3113	2939	0.944	421	2488
		20	A"	1123	1090	0.970	421	2489
CH2ClCH2Cl	Ethane, 1,2-dichloro-	3	Ag	1379	1304	0.946	422	2490
		6	Ag	303	300	0.989	422	2491
		14	Bu	3152	2983	0.946	422	2492
		17	Bu	732	728	0.994	422	2493
C3H3N	acrylonitrile	3	A'	3208	3042	0.948	423	2494
		6	A'	1465	1416	0.967	423	2495
		9	A'	888	869	0.979	423	2496
C3H6O	2-Propen-1-ol	5	A	3077	2934	0.954	424	2497
		8	A	1537	1453	0.945	424	2498
		11	A	1326	1320	0.995	424	2499
		14	A	1174	1132	0.964	424	2500
		17	A	975	995	1.020	424	2501
		20	A	658	606	0.921	424	2502
C2H2O2	Ethanedial	9	Bu	3028	2835	0.936	425	2503
		12	Bu	341	339	0.993	425	2504
CH3OCHO	methyl formate	1	A'	3229	3045	0.943	426	2505
		4	A'	1780	1754	0.985	426	2506
		12	A'	299	318	1.065	426	2507
		15	A"	1187	1168	0.984	426	2508
		18	A"	132	130	0.985	426	2509
C6H5Cl	chlorobenzene	6	A1	1209	1174	0.971	427	2510
		9	A1	1016	1003	0.987	427	2511
		12	A2	957	961	1.004	427	2512
		15	B1	959	981	1.023	427	2513
		18	B1	593	685	1.154	427	2514
		21	B2	3249	3098	0.953	427	2515
		29	B2	627	615	0.981	427	2516
C5H12	Pentane	2	A1	3067	2892	0.943	428	2517
		5	A1	1538	1480	0.962	428	2518
		8	A1	1440	1379	0.958	428	2519
		11	A1	1063	1036	0.974	428	2520
		14	A1	179	179	1.000	428	2521
		22	A2	253	210	0.831	428	2522
		25	B1	3106	2930	0.943	428	2523
		28	B1	1341	1303	0.971	428	2524
		31	B1	741	727	0.981	428	2525
		34	B2	3144	2965	0.943	428	2526
		42	B2	1095	1073	0.980	428	2527
		45	B2	400	406	1.015	428	2528
CH3CH2CH2CN	Butanenitrile	3	A'	3083	2888	0.937	429	2529
		6	A'	1534	1472	0.960	429	2530
		9	A'	1444	1393	0.964	429	2531
		17	A'	349	358	1.027	429	2532
		20	A"	3137	2964	0.945	429	2533
		23	A"	1343	1267	0.943	429	2534
		26	A"	887	871	0.982	429	2535
		29	A"	246			429	2536
C3H2N2	Malononitrile	3	A1	1475	1395	0.945	430	2537
		6	A1	143	167	1.165	430	2538
		9	B1	3145	2968	0.944	430	2539
		12	B2	2307	2275	0.986	430	2540
		15	B2	354	366	1.033	430	2541
C4H5N	Pyrrole	3	A1	3290	3128	0.951	431	2542
		6	A1	1177	1148	0.975	431	2543
		9	A1	899	882	0.981	431	2544
		12	A2	612	614	1.004	431	2545
		15	B1	632	621	0.983	431	2546
C4H8O	Furan, tetrahydro-	5	A	1561	1488	0.953	432	2547
		8	A	1364	1308	0.959	432	2548
		11	A	1186	1142	0.963	432	2549
		14	A	914	895	0.979	432	2550
		17	A	259	286	1.102	432	2551
		25	B	1335	1292	0.968	432	2552
		28	B	1108	1070	0.966	432	2553
		31	B	895	865	0.967	432	2554
C4H4O	Furan	3	A1	1525	1491	0.978	433	2555
		6	A1	1098	1066	0.971	433	2556
		9	A2	847	838	0.989	433	2557
		12	B1	831	863	1.039	433	2558
		20	B2	1072	1040	0.970	433	2559
C4H4S	Thiophene	4	A1	1413	1360	0.962	434	2560
		7	A1	852	872	1.023	434	2561
		10	A2	677	688	1.016	434	2562
		13	B1	721	712	0.987	434	2563
		16	B2	3251	3086	0.949	434	2564
C6H14	Hexane	2	Ag	3067	2877	0.938	435	2565
		5	Ag	1532	1460	0.953	435	2566
		16	Ag	299	305	1.022	435	2567
		19	Au	3081	2920	0.948	435	2568
		22	Au	1270	1222	0.962	435	2569
		25	Au	739	726	0.983	435	2570
		28	Au	72	61	0.843	435	2571
		36	Bg	919	894	0.973	435	2572
		39	Bg	147	125	0.849	435	2573
		42	Bu	3060	2867	0.937	435	2574
		45	Bu	1525	1465	0.961	435	2575
		48	Bu	1408	1375	0.976	435	2576
C4H4N2	Succinonitrile	5	Ag	1041	1023	0.982	436	2577
		8	Ag	217	187	0.861	436	2578
		11	Au	780	760	0.974	436	2579
		14	Bg	3148	2982	0.947	436	2580
		17	Bg	347	387	1.117	436	2581
C5H5N	Pyridine	3	A1	3208	3030	0.945	437	2582
		11	A2	986	980	0.994	437	2583
		14	B1	980	1007	1.028	437	2584
		17	B1	697	700	1.005	437	2585
		20	B2	3207	3042	0.949	437	2586
		23	B2	1398	1362	0.975	437	2587
		26	B2	1086	1079	0.994	437	2588
C3H6O3	1,3,5-Trioxane	1	A1	3214	3020	0.940	438	2589
		4	A1	1250	1168	0.935	438	2590
		7	A1	466	476	1.022	438	2591
		10	A2	971			438	2592
		16	E	1202	1168	0.972	438	2593
		19	E	526	524	0.997	438	2594
C5H11N	Piperidine	8	A'	1533	1476	0.963	439	2595
		11	A'	1439	1386	0.963	439	2596
		14	A'	1301	1266	0.973	439	2597
		17	A'	1063	1006	0.947	439	2598
		20	A'	833	822	0.987	439	2599
		28	A"	3069	2850	0.929	439	2600
		31	A"	1503	1460	0.971	439	2601
		34	A"	1380	1318	0.955	439	2602
		37	A"	1197	1191	0.995	439	2603
		40	A"	1079	1052	0.975	439	2604
		8	A'	1526	1476	0.968	439	2605
		11	A'	1412	1386	0.981	439	2606
		14	A'	1294	1266	0.978	439	2607
		17	A'	1028	1006	0.978	439	2608
		20	A'	827	822	0.994	439	2609
		28	A"	3053	2850	0.933	439	2610
		31	A"	1507	1460	0.969	439	2611
		34	A"	1387	1318	0.950	439	2612
		37	A"	1230	1191	0.968	439	2613
		40	A"	1078	1052	0.976	439	2614
CH2CHCH3	Propene	1	A'	3274	3090	0.944	440	2615
		4	A'	3153	2954	0.937	440	2616
		7	A'	1521	1470	0.966	440	2617
		10	A'	1339	1297	0.969	440	2618
		13	A'	938	920	0.981	440	2619
		21	A"	202	174	0.860	440	2620
CH3OCH3	Dimethyl ether	2	A1	3027	2817	0.931	441	2621
		5	A1	1280	1244	0.972	441	2622
		8	A2	3080	2952	0.958	441	2623
		11	A2	209	203	0.970	441	2624
C2F4	Tetrafluoroethylene	2	Ag	788	778	0.987	442	2625
		5	B1u	1183	1186	1.003	442	2626
		8	B2u	1338	1337	1.000	442	2627
		11	B3g	547	551	1.008	442	2628
CH3CH2CHO	Propanal	3	A'	3053	2895	0.948	443	2629
		6	A'	1526	1460	0.957	443	2630
		14	A'	673	668	0.992	443	2631
		17	A"	3085	2942	0.954	443	2632
		20	A"	1159	1118	0.965	443	2633
		23	A"	230	220	0.958	443	2634
C4H9N	Pyrrolidine	2	A'	3162	2975	0.941	444	2635
		5	A'	2975	2824	0.949	444	2636
		8	A'	1412	1292	0.915	444	2637
		11	A'	1238	1181	0.954	444	2638
		19	A'	304	299	0.984	444	2639
		22	A"	3098	2879	0.929	444	2640
		25	A"	1511	1412	0.934	444	2641
		28	A"	1322	1211	0.916	444	2642
		31	A"	1147	1099	0.958	444	2643
C4H8O2	1,4-Dioxane	1	Ag	3147	2968	0.943	445	2644
		4	Ag	1439	1397	0.971	445	2645
		7	Ag	1035	1015	0.980	445	2646
		15	Au	1291	1256	0.973	445	2647
		18	Au	907	881	0.972	445	2648
		21	Bg	3039	2856	0.940	445	2649
		24	Bg	1246	1217	0.977	445	2650
		27	Bg	490	490	0.999	445	2651
		35	Bu	618	610	0.987	445	2652
CO2	Carbon dioxide	1	Σg	1335	1333	0.999	446	2653
C2Cl4	Tetrachloroethylene	6	B1u	322	310	0.962	447	2654
		9	B2u	181	176	0.971	447	2655
		12	B3u	286	288	1.006	447	2656
C5H8	Cyclopentene	1	A'	3246	3066	0.945	448	2657
		4	A'	3087	2902	0.940	448	2658
		12	A'	1085	1048	0.966	448	2659
		15	A'	838	904	1.079	448	2660
		18	A'	162	254	1.567	448	2661
		21	A"	3051	2927	0.959	448	2662
		24	A"	1341	1356	1.011	448	2663
		32	A"	781	702	0.899	448	2664
C2H5N	Aziridine	6	A'	1253	1211	0.966	449	2665
		9	A'	880	856	0.973	449	2666
		12	A"	3159	3015	0.954	449	2667
		15	A"	1169	1131	0.967	449	2668
		18	A"	868	817	0.941	449	2669
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3279	3077	0.938	450	2670
		4	A1	725	711	0.981	450	2671
		7	A2	414	406	0.981	450	2672
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	3	Ag	1327	1274	0.960	451	2673
		6	Au	938	900	0.960	451	2674
		9	Bu	3274	3090	0.944	451	2675
		12	Bu	241	250	1.038	451	2676
C4H6	Bicyclo[1.1.0]butane	1	A1	3296	3131	0.950	452	2677
		4	A1	1556	1501	0.965	452	2678
		12	A2	936	909	0.970	452	2679
		15	B1	1183	1110	0.938	452	2680
		18	B1	758	737	0.972	452	2681
		21	B2	1520	1485	0.977	452	2682
		24	B2	967	935	0.967	452	2683
C5H8	Spiropentane	1	A1	3163	3000	0.949	453	2684
		4	A1	1070	1037	0.969	453	2685
		7	A2	1184	1174	0.991	453	2686
		10	B1	1196	1166	0.975	453	2687
		13	B2	3163	3000	0.948	453	2688
		21	E	1197	1150	0.961	453	2689
		24	E	798	780	0.978	453	2690
C8H8	cubane	2	A1g	1024	1002	0.979	454	2691
		5	Eg	1130	1083	0.958	454	2692
		9	T1g	1172	1130	0.964	454	2693
		10	T1u	3154	2978	0.944	454	2694
		11	T1u	1284	1230	0.958	454	2695
		12	T1u	873	853	0.977	454	2696
		13	T2g	3147	2970	0.944	454	2697
C3H6S	Thietane	6	A'	1509	1452	0.962	455	2698
		9	A'	1012	975	0.963	455	2699
		12	A'	710	700	0.985	455	2700
		15	A"	3178	2994	0.942	455	2701
		18	A"	1330	1281	0.963	455	2702
		21	A"	1047	1011	0.966	455	2703
C3H3NO	Isoxazole	1	A'	3335	3140	0.941	456	2704
		4	A'	1600	1653	1.033	456	2705
		7	A'	1253	1373	1.096	456	2706
		10	A'	1056	1089	1.031	456	2707
		18	A"	595	595	1.001	456	2708
C3H3NO	Oxazole	8	A'	1178	1139	0.967	457	2709
		11	A'	1077	1046	0.971	457	2710
		14	A"	856	907	1.059	457	2711
		17	A"	657	647	0.985	457	2712
C2H3N3	1H-1,2,4-Triazole	1	A'	3698			458	2713
		4	A'	1555	1540	0.990	458	2714
		7	A'	1331	1390	1.044	458	2715
		15	A"	836	885	1.059	458	2716
		18	A"	543	640	1.178	458	2717
C4H4N2	Pyridazine	4	A1	1487	1414	0.951	459	2718
		7	A1	1097	1063	0.969	459	2719
		10	A2	984	936	0.951	459	2720
		13	A2	363	421	1.159	459	2721
		16	B1	370	370	1.000	459	2722
		24	B2	630	664	1.054	459	2723
C4H4N2	1,3-Diazine	2	A1	3233	3053	0.944	460	2724
		5	A1	1446	1465	1.013	460	2725
		8	A1	1011	969	0.958	460	2726
		16	B1	345	347	1.007	460	2727
		19	B2	1506	1411	0.937	460	2728
		22	B2	1242	1158	0.932	460	2729
C4H4N2	Pyrazine	3	Ag	1264	1233	0.975	461	2730
		11	B1u	1168	1130	0.967	461	2731
		14	B2g	746	756	1.013	461	2732
		17	B2u	1265	1149	0.909	461	2733
		20	B3g	1588	1525	0.960	461	2734
		23	B3u	802	785	0.979	461	2735
C3H3N3	1,3,5-Triazine	6	A2"	939	925	0.985	462	2736
		10	E'	1452	1410	0.971	462	2737
		13	E"	1035	830	0.802	462	2738
N2H4	Hydrazine	5	A	1130	1076	0.952	463	2739
		8	B	3635	3350	0.922	463	2740
		11	B	1308	1275	0.974	463	2741
C2H5SC2H5	Diethyl sulfide	3	A1	3075	2853	0.928	464	2742
		11	A1	333	334	1.002	464	2743
		14	A2	3127	2930	0.937	464	2744
		17	A2	1053			464	2745
		20	A2	69			464	2746
		23	B1	1519	1450	0.955	464	2747
		26	B1	814	780	0.958	464	2748
		34	B2	1439	1380	0.959	464	2749
		37	B2	1009	974	0.965	464	2750
CF2O	Carbonic difluoride	3	A1	566	584	1.032	465	2751
		6	B2	603	626	1.038	465	2752
CF3CN	Acetonitrile, trifluoro-	1	A1	2311	2275	0.985	466	2753
		7	E	455	463	1.018	466	2754
C2H4S	Thiirane	12	B2	3174	3013	0.949	467	2755
CH3CF3	Ethane, 1,1,1-trifluoro-	4	A1	826	828	1.002	468	2756
		7	E	3214	3042	0.946	468	2757
		10	E	982	964	0.982	468	2758
C4H2	Diacetylene	3	Σg	914	874	0.956	469	2759
		6	Πg	669	627	0.937	469	2760
CH2CCH2	allene	3	A1	1108	1073	0.968	470	2761
		6	B2	2049	1957	0.955	470	2762
		11	E	367	355	0.968	470	2763
CH2CO	Ketene	6	B1	512	528	1.030	471	2764
		9	B2	436	433	0.992	471	2765
C5H12	Propane, 2,2-dimethyl-	1	A1	3066	2909	0.949	472	2766
		4	A2	225	198	0.879	472	2767
		6	E	1516	1451	0.957	472	2768
		9	T1	3134	2975	0.949	472	2769
C6H6	Fulvene	3	A1	3187	3008	0.944	473	2770
		14	A2	683	666	0.975	473	2771
		17	B1	914	907	0.992	473	2772
		20	B1	193			473	2773
		23	B2	3249	3075	0.946	473	2774
		26	B2	1273	1232	0.968	473	2775
CH3CCCH3	2-Butyne	10	E'	1509	1456	0.965	474	2776
		13	E"	3146	2966	0.943	474	2777
		16	E"	318	371	1.166	474	2778
C3H6O	Oxetane	1	A1	3123	2959	0.947	475	2779
		4	A1	1520	1461	0.961	475	2780
		7	A1	929	1018	1.096	475	2781
		15	B1	1209	1225	1.013	475	2782
		18	B1	54i	90	-1.652	475	2783
		21	B2	1327	1458	1.099	475	2784
		24	B2	959	936	0.976	475	2785
ClCN	chlorocyanogen	3	Π	361	378	1.048	476	2786
C5H10	2-Butene, 2-methyl-	1	A'	3184	3024	0.950	477	2787
		9	A'	1525	1471	0.964	477	2788
C5H6	1,3-Cyclopentadiene	1	A1	3275	3091	0.944	478	2789
		4	A1	1561	1500	0.961	478	2790
		7	A1	1141	1106	0.969	478	2791
		10	A1	814	802	0.985	478	2792
		18	B1	680	664	0.976	478	2793
		21	B2	3242	3043	0.939	478	2794
		24	B2	1285	1239	0.964	478	2795
		27	B2	817	805	0.986	478	2796
CH3COF	Acetyl fluoride	2	A'	3105	2955	0.952	479	2797
		5	A'	1430	1378	0.964	479	2798
		8	A'	825	826	1.002	479	2799
		11	A"	3182	3004	0.944	479	2800
		14	A"	566	567	1.003	479	2801
CH2CHCHClCH3	1-Butene, 3-chloro-	1	A	3283	3088	0.941	480	2802
		4	A	3178	2990	0.941	480	2803
		7	A	3081	2927	0.950	480	2804
		18	A	1058	1025	0.969	480	2805
		21	A	954	931	0.976	480	2806
		24	A	637	625	0.981	480	2807
		27	A	308	305	0.990	480	2808
		30	A	104	92	0.889	480	2809
CH2CCHCH3	1,2-Butadiene	7	A'	1498	1437	0.960	481	2810
		10	A'	1160	1132	0.976	481	2811
		13	A'	876	859	0.980	481	2812
		16	A"	3253	3061	0.941	481	2813
		19	A"	1073	1110	1.034	481	2814
CH3F	Methyl fluoride	6	E	1201	1182	0.984	482	2815
CH3PH2	Methyl phosphine	3	A'	2441	2297	0.941	483	2816
		6	A'	1144	1086	0.949	483	2817
		9	A'	688	677	0.984	483	2818
C5H8	1,2-Butadiene, 3-methyl-	8	A1	1329	1286	0.968	484	2819
		11	A1	343	349	1.016	484	2820
		14	A2	1015	985	0.970	484	2821
		17	B1	3243	3051	0.941	484	2822
		20	B1	1108	1068	0.964	484	2823
		23	B1	257	187	0.727	484	2824
		31	B2	879	848	0.964	484	2825
CH3NO3	Methyl nitrate	2	A'	3107	2941	0.947	485	2826
		5	A'	1479	1430	0.967	485	2827
		8	A'	1027	1017	0.990	485	2828
		11	A'	566	578	1.021	485	2829
		14	A"	1500	1455	0.970	485	2830
		17	A"	208			485	2831
C5H6S	Thiophene, 3-methyl-	3	A'	3243	3062	0.944	486	2832
		6	A'	1601	1543	0.964	486	2833
		9	A'	1442	1385	0.961	486	2834
		20	A'	321	329	1.025	486	2835
		23	A"	1068	1036	0.970	486	2836
		26	A"	675	685	1.015	486	2837
		29	A"	228	238	1.043	486	2838
CH3SCH2CH3	Ethane, (methylthio)-	6	A'	1530	1461	0.955	487	2839
		9	A'	1441	1377	0.955	487	2840
		12	A'	1108	1060	0.956	487	2841
		15	A'	744	727	0.977	487	2842
		18	A'	199	227	1.138	487	2843
		26	A"	990	954	0.963	487	2844
		29	A"	167			487	2845
CH3ONO	Methyl nitrite	1	A'	3231	3037	0.940	488	2846
		4	A'	1515	1454	0.960	488	2847
		7	A'	1006	991	0.985	488	2848
		10	A'	347	346	0.997	488	2849
CH3SSCH3	Disulfide, dimethyl	2	A	3181	2983	0.938	489	2850
		5	A	1485	1419	0.956	489	2851
		13	A	99	117	1.187	489	2852
		16	B	3086	2915	0.944	489	2853
		19	B	1385	1303	0.941	489	2854
		22	B	706	691	0.979	489	2855
C6H10	2-Hexyne	2	A'	3144	2955	0.940	490	2856
		5	A'	3066	2903	0.947	490	2857
		13	A'	1439	1382	0.960	490	2858
		16	A'	1175	1135	0.966	490	2859
		19	A'	1059	1032	0.975	490	2860
		22	A'	466	478	1.026	490	2861
		25	A'	99	115	1.163	490	2862
		33	A"	1275	1231	0.966	490	2863
		36	A"	885	866	0.978	490	2864
		39	A"	246	238	0.966	490	2865
		42	A"	42			490	2866
C3H7N	Cyclopropylamine	2	A'	3281	3100	0.945	491	2867
		5	A'	1681	1617	0.962	491	2868
		13	A'	811	805	0.993	491	2869
		16	A"	3632	3412	0.939	491	2870
		19	A"	1483	1424	0.961	491	2871
		22	A"	1149	1026	0.893	491	2872
		25	A"	857	830	0.969	491	2873
C6H8	1,3,5-Hexatriene, (E)-	8	Ag	1343	1288	0.959	492	2874
		11	Ag	957	934	0.976	492	2875
		14	Au	1048	1013	0.967	492	2876
		17	Au	697	683	0.980	492	2877
		20	Bg	1017	988	0.972	492	2878
		23	Bg	610			492	2879
		31	Bu	1336	1295	0.969	492	2880
		34	Bu	989	963	0.974	492	2881
C4H6	Cyclobutene	1	A1	3251	3060	0.941	493	2882
		4	A1	1517	1450	0.956	493	2883
		7	A1	1016	1113	1.096	493	2884
		10	A2	1177	1276	1.084	493	2885
		13	A2	309	325	1.050	493	2886
		24	B2	862	740	0.859	493	2887
H2CS	Thioformaldehyde	2	A1	1531	1456	0.950	494	2888
		5	B2	3216	3025	0.941	494	2889
CH3SiH3	methyl silane	6	A2	199	187	0.938	495	2890
		8	E	2273	2169	0.954	495	2891
		11	E	910	868	0.954	495	2892
C4N2	2-Butynedinitrile	2	Σg	2147	2119	0.987	496	2893
		5	Σu	1182	1154	0.976	496	2894
		7	Πg	286	263	0.921	496	2895
MgO	magnesium oxide	1	Σ	818	785	0.960	497	2896
LiOH	lithium hydroxide	2	Σ	930	871	0.936	498	2897
NaOH	sodium hydroxide	3	Π	271	300	1.106	499	2898
Si2H6	disilane	3	A1g	444	434	0.979	500	2899
		6	A2u	877	844	0.962	500	2900
		8	Eg	965	929	0.963	500	2901
		11	Eu	980	940	0.959	500	2902
CCl2	dichloromethylene	3	B2	747	758	1.015	501	2903
C5H10S	2H-Thiopyran, tetrahydro-	5	A'	3060	2878	0.940	502	2904
		8	A'	1507	1440	0.956	502	2905
		11	A'	1361	1299	0.955	502	2906
		14	A'	1101	1061	0.964	502	2907
		17	A'	849	826	0.973	502	2908
		25	A"	3109	2929	0.942	502	2909
		28	A"	1500	1433	0.955	502	2910
		31	A"	1388	1313	0.946	502	2911
		34	A"	1182	1141	0.966	502	2912
		37	A"	954	929	0.974	502	2913
C3H5	Allyl radical	10	B1	1018	968	0.951	503	2914
		13	B2	3299	3105	0.941	503	2915
		16	B2	1439	1389	0.965	503	2916
C5H8	1,3-Pentadiene, (E)-	5	A'	3171	3015	0.951	504	2917
		8	A'	1731	1661	0.960	504	2918
		11	A'	1474	1422	0.965	504	2919
		14	A'	1331	1299	0.976	504	2920
		17	A'	1114	1037	0.931	504	2921
		28	A"	913	899	0.985	504	2922
		31	A"	249	361	1.451	504	2923
CH2NH	Methanimine	4	A'	1707	1638	0.960	505	2924
		7	A'	1078	1058	0.982	505	2925
CF2	Difluoromethylene	2	A1	653	667	1.021	506	2926
CF3	Trifluoromethyl radical	3	E	1249	1260	1.009	507	2927
C4H9N	Cyclobutylamine	1	A'	3525	3345	0.949	508	2928
		4	A'	3111	2918	0.938	508	2929
		7	A'	1677	1614	0.962	508	2930
		10	A'	1400	1390	0.993	508	2931
		18	A'	821	752	0.916	508	2932
		21	A'	168	174	1.034	508	2933
		24	A"	3089	2957	0.957	508	2934
		27	A"	1290	1185	0.918	508	2935
		30	A"	1179			508	2936
		33	A"	929	883	0.950	508	2937
SF6	Sulfur Hexafluoride	2	Eg	622	642	1.031	509	2938
HCO	Formyl radical	3	A'	1127	1081	0.959	510	2939
ClNO	Nitrosyl chloride	1	A'	1858	1800	0.969	511	2940
C3H4	cyclopropene	3	A1	1723	1653	0.959	512	2941
		6	A1	939	905	0.963	512	2942
		9	B1	3166	2995	0.946	512	2943
		12	B2	3303	3124	0.946	512	2944
		15	B2	792	769	0.971	512	2945
C4H8O	Cyclobutanol	3	A'	3152	2979	0.945	513	2946
		6	A'	3085	2875	0.932	513	2947
		9	A'	1441	1393	0.967	513	2948
		17	A'	766	750	0.979	513	2949
		20	A'	191	170	0.891	513	2950
		23	A"	1501	1438	0.958	513	2951
		26	A"	1258	1160	0.922	513	2952
		29	A"	951	927	0.974	513	2953
NF2	Difluoroamino radical	3	B2	934	942	1.009	514	2954
CF	Fluoromethylidyne	1	Σ	1268	1308	1.031	515	2955
SiH2Cl2	dichlorosilane	3	A1	525	527	1.003	516	2956
		6	B1	2351	2237	0.952	516	2957
		9	B2	588	590	1.003	516	2958
CHOCHCHCH3	2-Butenal	9	A'	1439	1391	0.967	517	2959
		12	A'	1296	1253	0.967	517	2960
		15	A'	954	973	1.020	517	2961
		18	A'	210	230	1.096	517	2962
		21	A"	1081	1042	0.964	517	2963
C4H5N	Cyclopropanecarbonitrile	2	A'	3223	3052	0.947	518	2964
		10	A'	972	941	0.968	518	2965
		13	A'	525	527	1.004	518	2966
		16	A"	3190	3040	0.953	518	2967
		19	A"	1132	1070	0.945	518	2968
		22	A"	841	821	0.976	518	2969
C4H6	Methylenecyclopropane	3	A1	1843	1743	0.946	519	2970
		6	A1	1071	1036	0.968	519	2971
		9	A2	3235	3051	0.943	519	2972
		12	A2	624	616	0.988	519	2973
		15	B1	908	889	0.979	519	2974
		23	B2	916	792	0.864	519	2975
C5H12S	Propane, 2-methyl-2-(methylthio)-	5	A'	3086	2924	0.947	520	2976
		8	A'	1542	1460	0.947	520	2977
		11	A'	1507	1435	0.953	520	2978
		14	A'	1391	1318	0.948	520	2979
		17	A'	1067	1026	0.962	520	2980
		25	A'	326	322	0.989	520	2981
		28	A"	3177	2967	0.934	520	2982
		31	A"	3135	2967	0.946	520	2983
		34	A"	1512	1445	0.956	520	2984
		37	A"	1424	1364	0.958	520	2985
		40	A"	993			520	2986
		48	A"	39			520	2987
HNC	hydrogen isocyanide	3	Π	473	477	1.008	521	2988
SO2	Sulfur dioxide	1	A1	1076	1151	1.070	522	2989
SO3	Sulfur trioxide	3	E'	1321	1391	1.053	523	2990
C2Cl2	dichloroacetylene	1	Σg	2306	2234	0.969	524	2991
		4	Πg	181	333	1.845	524	2992
ClFO3	Perchloryl fluoride	4	E	1209	1315	1.088	525	2993
BF3	Borane, trifluoro-	3	E'	1445	1449	1.003	526	2994
PF5	Phosphorus pentafluoride	2	A1'	640	648	1.013	527	2995
		5	E'	996	1024	1.028	527	2996
		8	E"	475	520	1.094	527	2997
NH3	Ammonia	2	A1	1022	950	0.929	528	2998
		4	E	1693	1627	0.961	528	2999
H2SO4	Sulfuric acid	1	A	3779	3563	0.943	529	3000
		4	A	772	831	1.076	529	3001
		7	A	352	379	1.076	529	3002
		10	B	1421	1452	1.022	529	3003
HNO3	Nitric acid	2	A'	1755	1708	0.973	530	3004
		5	A'	883	879	0.996	530	3005
		8	A"	751	762	1.014	530	3006
PCl3	Phosphorus trichloride	1	A1	502	504	1.005	531	3007
H2O2	Hydrogen peroxide	1	A	3803	3599	0.946	532	3008
		4	A	370	371	1.002	532	3009
N2	Nitrogen diatomic	1	Σg	2345	2359	1.006	533	3010
H2O	Water	2	A1	1618	1595	0.986	534	3011
F2	Fluorine diatomic	1	Σg	989	917	0.927	535	3012
HNO2	Nitrous acid	3	A'	1289	1263	0.980	536	3013
		6	A"	586	543	0.927	536	3014
H2S	Hydrogen sulfide	3	B2	2773	2626	0.947	537	3015
F2O	Difluorine monoxide	1	A1	968	928	0.959	538	3016
NF3	Nitrogen trifluoride	1	A1	1034	1032	0.998	539	3017
PF3	Phosphorus trifluoride	1	A1	858	892	1.039	540	3018
SiF4	Silicon tetrafluoride	1	A1	769	800	1.040	541	3019
		3	T2	1008	1032	1.024	541	3020
		4	T2	373	389	1.044	541	3021
AlF3	Aluminum trifluoride	3	E'	950	935	0.985	542	3022

How do we calculate the scaling factor?