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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2FU/cc-pVDZ

Scale factor	How many		Source
	Molecules	Vibrations
0.950 ± 0.028	191	1618	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	2971	2782	0.936	1	1
		2	A1	1786	1746	0.978	1	2
		3	A1	1549	1500	0.968	1	3
		4	B1	1200	1167	0.972	1	4
		5	B2	3040	2843	0.935	1	5
		6	B2	1276	1249	0.979	1	6
HCOOH	Formic acid	1	A'	3759	3570	0.950	2	7
		2	A'	3126	2943	0.941	2	8
		3	A'	1846	1770	0.959	2	9
		4	A'	1424	1387	0.974	2	10
		5	A'	1332	1229	0.922	2	11
		6	A'	1155	1105	0.956	2	12
		7	A'	633	625	0.988	2	13
		8	A"	1068	1033	0.967	2	14
		9	A"	706	638	0.904	2	15
CH3COOH	Acetic acid	1	A'	3770	3583	0.950	3	16
		2	A'	3252	3051	0.938	3	17
		3	A'	3116	2944	0.945	3	18
		4	A'	1859	1788	0.962	3	19
		5	A'	1473	1430	0.971	3	20
		6	A'	1429	1382	0.967	3	21
		7	A'	1352	1264	0.935	3	22
		8	A'	1228	1182	0.962	3	23
		9	A'	1003	989	0.986	3	24
		10	A'	885	847	0.957	3	25
		11	A'	588	657	1.117	3	26
		12	A'	421			3	27
		13	A"	3212	2996	0.933	3	28
		14	A"	1480	1430	0.966	3	29
		15	A"	1067	1048	0.982	3	30
		16	A"	681	642	0.943	3	31
		17	A"	553	534	0.966	3	32
		18	A"	88	93	1.053	3	33
CH3OH	Methyl alcohol	1	A'	3872	3681	0.951	4	34
		2	A'	3195	3000	0.939	4	35
		3	A'	3047	2844	0.933	4	36
		4	A'	1522	1477	0.970	4	37
		5	A'	1497	1455	0.972	4	38
		6	A'	1402	1345	0.959	4	39
		7	A'	1117	1060	0.949	4	40
		8	A'	1083	1033	0.954	4	41
		9	A"	3117	2960	0.950	4	42
		10	A"	1505	1477	0.981	4	43
		11	A"	1184	1165	0.984	4	44
		12	A"	353	200	0.567	4	45
CH3COCH3	Acetone	1	A1	3228	3019	0.935	5	46
		2	A1	3093	2937	0.949	5	47
		3	A1	1794	1731	0.965	5	48
		4	A1	1467	1435	0.978	5	49
		5	A1	1379	1364	0.989	5	50
		6	A1	1079	1066	0.988	5	51
		7	A1	811	777	0.958	5	52
		8	A1	378	385	1.019	5	53
		9	A2	3181	2963	0.931	5	54
		10	A2	1468	1426	0.972	5	55
		11	A2	879	877	0.998	5	56
		12	A2	51	77	1.516	5	57
		13	B1	3187	2972	0.933	5	58
		14	B1	1490	1454	0.976	5	59
		15	B1	1113	1091	0.981	5	60
		16	B1	488	484	0.992	5	61
		17	B1	156	125	0.802	5	62
		18	B2	3227	3019	0.936	5	63
		19	B2	3089	2937	0.951	5	64
		20	B2	1459	1410	0.967	5	65
		21	B2	1396	1364	0.977	5	66
		22	B2	1251	1216	0.972	5	67
		23	B2	898	891	0.992	5	68
		24	B2	531	530	0.998	5	69
CHCl3	Chloroform	1	A1	3210	3034	0.945	6	70
		2	A1	689	680	0.987	6	71
		3	A1	376	366	0.973	6	72
		4	E	1252	1220	0.974	6	73
		5	E	806	774	0.961	6	74
		6	E	269	260	0.965	6	75
CH4	Methane	1	A1	3088	2917	0.945	7	76
		2	E	1568	1534	0.978	7	77
		3	T2	3241	3019	0.931	7	78
		4	T2	1340	1306	0.975	7	79
C2H6	Ethane	1	A1g	3095	2896	0.936	8	80
		2	A1g	1433	1388	0.969	8	81
		3	A1g	1044	995	0.953	8	82
		4	A1u	334	289	0.864	8	83
		5	A2u	3092	2915	0.943	8	84
		6	A2u	1400	1370	0.978	8	85
		7	Eg	3179	2969	0.934	8	86
		8	Eg	1506	1468	0.974	8	87
		9	Eg	1225	1190	0.972	8	88
		10	Eu	3199	2974	0.930	8	89
		11	Eu	1507	1460	0.969	8	90
		12	Eu	825	822	0.996	8	91
C2H4	Ethylene	1	Ag	3212	3026	0.942	9	92
		2	Ag	1691	1623	0.960	9	93
		3	Ag	1378	1342	0.974	9	94
		4	Au	1067	1023	0.959	9	95
		5	B1u	3193	2989	0.936	9	96
		6	B1u	1469	1444	0.983	9	97
		7	B2g	939	940	1.001	9	98
		8	B2u	3317	3105	0.936	9	99
		9	B2u	826	826	1.000	9	100
		10	B3g	3291	3086	0.938	9	101
		11	B3g	1236	1217	0.985	9	102
		12	B3u	975	949	0.974	9	103
C2H2	Acetylene	1	Σg	3546	3374	0.951	10	104
		2	Σg	1968	1974	1.003	10	105
		3	Σu	3460	3289	0.950	10	106
		4	Πg	560	612	1.093	10	107
		5	Πu	751	730	0.972	10	108
CH3Cl	Methyl chloride	1	A1	3124	2966	0.950	11	109
		2	A1	1392	1355	0.973	11	110
		3	A1	777	732	0.942	11	111
		4	E	3246	3042	0.937	11	112
		5	E	1489	1455	0.977	11	113
		6	E	1040	1015	0.976	11	114
CH3NH2	methyl amine	1	A'	3520	3361	0.955	12	115
		2	A'	3143	2961	0.942	12	116
		3	A'	3039	2820	0.928	12	117
		4	A'	1665	1623	0.975	12	118
		5	A'	1506	1473	0.978	12	119
		6	A'	1464	1430	0.977	12	120
		7	A'	1202	1130	0.940	12	121
		8	A'	1096	1044	0.952	12	122
		9	A'	909	780	0.858	12	123
		10	A"	3612	3427	0.949	12	124
		11	A"	3189	2985	0.936	12	125
		12	A"	1525	1485	0.974	12	126
		13	A"	1370	1335	0.975	12	127
		14	A"	989	1195	1.208	12	128
		15	A"	347	268	0.771	12	129
HCN	Hydrogen cyanide	1	Σ	3493	3312	0.948	13	130
		2	Σ	2016	2089	1.036	13	131
		3	Π	726	712	0.981	13	132
CH3SH	Methanethiol	1	A'	3222	3000	0.931	14	133
		2	A'	3107	2931	0.943	14	134
		3	A'	2791	2597	0.931	14	135
		4	A'	1493	1475	0.988	14	136
		5	A'	1364	1335	0.979	14	137
		6	A'	1105	1074	0.972	14	138
		7	A'	810	803	0.991	14	139
		8	A'	740	708	0.956	14	140
		9	A"	3218	3000	0.932	14	141
		10	A"	1479	1430	0.967	14	142
		11	A"	983	976	0.993	14	143
C3H8	Propane	1	A1	3184	2977	0.935	15	144
		2	A1	3090	2962	0.959	15	145
		3	A1	3082	2887	0.937	15	146
		4	A1	1512	1476	0.976	15	147
		5	A1	1489	1462	0.982	15	148
		6	A1	1419	1392	0.981	15	149
		7	A1	1186	1158	0.977	15	150
		8	A1	906	869	0.959	15	151
		9	A1	367	369	1.005	15	152
		10	A2	3175	2967	0.934	15	153
		11	A2	1490	1451	0.974	15	154
		12	A2	1321	1278	0.967	15	155
		13	A2	910	940	1.033	15	156
		14	A2	234	216	0.922	15	157
		15	B1	3183	2973	0.934	15	158
		16	B1	3137	2968	0.946	15	159
		17	B1	1508	1472	0.976	15	160
		18	B1	1217	1192	0.979	15	161
		19	B1	756	748	0.989	15	162
		20	B1	293	268	0.915	15	163
		21	B2	3183	2968	0.933	15	164
		22	B2	3081	2887	0.937	15	165
		23	B2	1498	1464	0.977	15	166
		24	B2	1412	1378	0.976	15	167
		25	B2	1365	1338	0.981	15	168
		26	B2	1102	1054	0.956	15	169
		27	B2	932	922	0.989	15	170
CH3CCH	propyne	1	A1	3507	3334	0.951	16	171
		2	A1	3097	2918	0.942	16	172
		3	A1	2150	2124	0.988	16	173
		4	A1	1412	1382	0.979	16	174
		5	A1	957	931	0.973	16	175
		6	E	3196	3008	0.941	16	176
		7	E	1483	1452	0.979	16	177
		8	E	1058	1053	0.996	16	178
		9	E	615	633	1.030	16	179
		10	E	323	328	1.014	16	180
CH3CH2Cl	Ethyl chloride	1	A'	3197	2967	0.928	17	181
		2	A'	3136	2946	0.940	17	182
		3	A'	3097	2881	0.930	17	183
		4	A'	1502	1463	0.974	17	184
		5	A'	1495	1448	0.969	17	185
		6	A'	1411	1385	0.981	17	186
		7	A'	1328	1289	0.970	17	187
		8	A'	1110	1081	0.974	17	188
		9	A'	1010	974	0.965	17	189
		10	A'	714	677	0.949	17	190
		11	A'	339	336	0.991	17	191
		12	A"	3220	3014	0.936	17	192
		13	A"	3198	2986	0.934	17	193
		14	A"	1487	1448	0.974	17	194
		15	A"	1283	1251	0.975	17	195
		16	A"	1087	974	0.896	17	196
		17	A"	792	786	0.992	17	197
		18	A"	282	251	0.889	17	198
CH2CHCl	Ethene, chloro-	1	A'	3330	3121	0.937	18	199
		2	A'	3265	3086	0.945	18	200
		3	A'	3215	3030	0.943	18	201
		4	A'	1669	1608	0.963	18	202
		5	A'	1406	1368	0.973	18	203
		6	A'	1303	1279	0.982	18	204
		7	A'	1044	1030	0.986	18	205
		8	A'	750	720	0.960	18	206
		9	A'	398	395	0.992	18	207
		10	A"	981	941	0.959	18	208
		11	A"	899	896	0.996	18	209
		12	A"	634	620	0.977	18	210
CH2CHF	Ethene, fluoro-	1	A'	3351	3115	0.929	19	211
		2	A'	3268	3080	0.943	19	212
		3	A'	3232	3052	0.944	19	213
		4	A'	1730	1654	0.956	19	214
		5	A'	1420	1380	0.972	19	215
		6	A'	1338	1306	0.976	19	216
		7	A'	1190	1156	0.972	19	217
		8	A'	948	929	0.980	19	218
		9	A'	479	483	1.009	19	219
		10	A"	980	940	0.959	19	220
		11	A"	863	863	1.001	19	221
		12	A"	740	711	0.961	19	222
CH3CH2NH2	Ethylamine	1	A'	3499	3345	0.956	20	223
		2	A'	3177	2985	0.940	20	224
		3	A'	3093	2840	0.918	20	225
		4	A'	3075	2860	0.930	20	226
		5	A'	1661	1622	0.977	20	227
		6	A'	1507	1487	0.987	20	228
		7	A'	1488	1465	0.984	20	229
		8	A'	1412	1378	0.976	20	230
		9	A'	1381	1397	1.012	20	231
		10	A'	1182	1016	0.860	20	232
		11	A'	1108	1086	0.980	20	233
		12	A'	936	892	0.953	20	234
		13	A'	903	773	0.856	20	235
		14	A'	404	403	0.997	20	236
		15	A"	3593	3412	0.950	20	237
		16	A"	3177	2924	0.920	20	238
		17	A"	3145	2906	0.924	20	239
		18	A"	1495	1455	0.973	20	240
		19	A"	1405	1238	0.881	20	241
		20	A"	1280	1293	1.010	20	242
		21	A"	1017	1117	1.098	20	243
		22	A"	785	816	1.040	20	244
		23	A"	331	259	0.782	20	245
		24	A"	273	218	0.798	20	246
CH3CN	Acetonitrile	1	A1	3114	2954	0.949	21	247
		2	A1	2212	2267	1.025	21	248
		3	A1	1410	1385	0.983	21	249
		4	A1	943	920	0.976	21	250
		5	E	3221	3009	0.934	21	251
		6	E	1479	1448	0.979	21	252
		7	E	1058	1041	0.984	21	253
		8	E	363	362	0.996	21	254
CH3CHO	Acetaldehyde	1	A'	3228	3014	0.934	22	255
		2	A'	3090	2923	0.946	22	256
		3	A'	2949	2716	0.921	22	257
		4	A'	1802	1743	0.967	22	258
		5	A'	1461	1433	0.981	22	259
		6	A'	1433	1395	0.973	22	260
		7	A'	1376	1352	0.982	22	261
		8	A'	1137	1114	0.980	22	262
		9	A'	908	867	0.955	22	263
		10	A'	504	509	1.010	22	264
		11	A"	3184	2964	0.931	22	265
		12	A"	1476	1431	0.970	22	266
		13	A"	1133	1102	0.972	22	267
		14	A"	779	764	0.980	22	268
		15	A"	171	150	0.878	22	269
CH3CH2SH	ethanethiol	1	A'	3195	2966	0.928	23	270
		2	A'	3112	2872	0.923	23	271
		3	A'	3093	2872	0.928	23	272
		4	A'	2786	2580	0.926	23	273
		5	A'	1505	1453	0.966	23	274
		6	A'	1492	1453	0.974	23	275
		7	A'	1410	1385	0.982	23	276
		8	A'	1307	1309	1.001	23	277
		9	A'	1127	1097	0.973	23	278
		10	A'	1021	978	0.958	23	279
		11	A'	873	870	0.997	23	280
		12	A'	706	660	0.935	23	281
		13	A'	308	332	1.076	23	282
		14	A"	3201	2966	0.927	23	283
		15	A"	3173	2930	0.923	23	284
		16	A"	1493	1453	0.973	23	285
		17	A"	1275	1269	0.995	23	286
		18	A"	1053	1049	0.996	23	287
		19	A"	795	745	0.937	23	288
CH2Cl2	Methylene chloride	1	A1	3163	2999	0.948	24	289
		2	A1	1471	1467	0.997	24	290
		3	A1	740	717	0.969	24	291
		4	A1	292	282	0.965	24	292
		5	A2	1191	1153	0.968	24	293
		6	B1	3251	3040	0.935	24	294
		7	B1	912	898	0.984	24	295
		8	B2	1305	1268	0.972	24	296
		9	B2	804	758	0.943	24	297
CH2F2	Methane, difluoro-	1	A1	3123	2948	0.944	25	298
		2	A1	1556	1508	0.969	25	299
		3	A1	1143	1111	0.972	25	300
		4	A1	536	529	0.986	25	301
		5	A2	1296	1262	0.974	25	302
		6	B1	3205	3014	0.940	25	303
		7	B1	1200	1178	0.982	25	304
		8	B2	1499	1435	0.957	25	305
		9	B2	1157	1090	0.942	25	306
HNCO	Isocyanic acid	1	A'	3706	3538	0.955	26	307
		2	A'	2348	2269	0.966	26	308
		3	A'	1298	1327	1.022	26	309
		4	A'	822	777	0.945	26	310
		5	A'	554	577	1.042	26	311
		6	A"	619	656	1.060	26	312
CS2	Carbon disulfide	1	Σg	679	658	0.969	27	313
		2	Σu	1638	1535	0.937	27	314
		3	Πu	397	397	0.999	27	315
CH3SCH3	Dimethyl sulfide	1	A1	3208	2998	0.935	28	316
		2	A1	3081	2930	0.951	28	317
		3	A1	1489	1444	0.969	28	318
		4	A1	1370	1331	0.971	28	319
		5	A1	1054	973	0.923	28	320
		6	A1	728	695	0.954	28	321
		7	A1	267	282	1.055	28	322
		8	A2	3190	2952	0.925	28	323
		9	A2	1464	1420	0.970	28	324
		10	A2	961	919	0.957	28	325
		12	B1	3183	2970	0.933	28	326
		13	B1	1474	1439	0.976	28	327
		14	B1	999	973	0.974	28	328
		15	B1	194	182	0.940	28	329
		16	B2	3209	2998	0.934	28	330
		17	B2	3086	2930	0.950	28	331
		18	B2	1481	1444	0.975	28	332
		19	B2	1342	1315	0.980	28	333
		20	B2	919	903	0.983	28	334
		21	B2	781	743	0.951	28	335
C3H6	Cyclopropane	1	A1'	3204	3038	0.948	29	336
		2	A1'	1530	1479	0.967	29	337
		3	A1'	1243	1188	0.956	29	338
		4	A1"	1161	1126	0.970	29	339
		5	A2'	1077	1070	0.994	29	340
		6	A2"	3310	3103	0.937	29	341
		7	A2"	861	854	0.992	29	342
		8	E'	3193	3025	0.947	29	343
		9	E'	1466	1438	0.981	29	344
		10	E'	1060	1029	0.971	29	345
		11	E'	918	866	0.944	29	346
		12	E"	3292	3082	0.936	29	347
		13	E"	1211	1188	0.981	29	348
		14	E"	738	739	1.002	29	349
C2H4O	Ethylene oxide	1	A1	3161	3006	0.951	30	350
		2	A1	1555	1498	0.964	30	351
		3	A1	1320	1271	0.963	30	352
		4	A1	1159	1120	0.967	30	353
		5	A1	913	877	0.961	30	354
		6	A2	3252	3063	0.942	30	355
		7	A2	1177	1300	1.104	30	356
		8	A2	1048	860	0.821	30	357
		9	B1	3268	3065	0.938	30	358
		10	B1	1173	1142	0.974	30	359
		11	B1	824	822	0.998	30	360
		12	B2	3151	3006	0.954	30	361
		13	B2	1508	1472	0.976	30	362
		14	B2	1147	1151	1.003	30	363
		15	B2	864	892	1.033	30	364
CH3CHClCH3	Propane, 2-chloro-	1	A'	3209	3005	0.936	31	365
		2	A'	3192	2955	0.926	31	366
		3	A'	3137	2927	0.933	31	367
		4	A'	3090	2878	0.931	31	368
		5	A'	1506	1472	0.978	31	369
		6	A'	1492	1454	0.975	31	370
		7	A'	1415	1390	0.982	31	371
		8	A'	1301	1270	0.977	31	372
		9	A'	1195	1163	0.974	31	373
		10	A'	1088	1065	0.979	31	374
		11	A'	930	888	0.955	31	375
		12	A'	665	633	0.952	31	376
		13	A'	426	418	0.981	31	377
		14	A'	343	336	0.979	31	378
		15	A'	290	253	0.873	31	379
		16	A"	3207	2997	0.935	31	380
		17	A"	3187	2985	0.937	31	381
		18	A"	3088	2947	0.954	31	382
		19	A"	1484	1472	0.992	31	383
		20	A"	1480	1454	0.982	31	384
		21	A"	1407	1377	0.978	31	385
		22	A"	1361	1334	0.980	31	386
		23	A"	1176	1123	0.955	31	387
		24	A"	962	972	1.011	31	388
		25	A"	938	936	0.998	31	389
		26	A"	331	317	0.959	31	390
		27	A"	258	276	1.072	31	391
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3227	3035	0.940	32	392
		2	A1	1663	1627	0.978	32	393
		3	A1	1402	1400	0.999	32	394
		4	A1	617	603	0.978	32	395
		5	A1	305	299	0.980	32	396
		6	A2	701	686	0.978	32	397
		7	B1	865	875	1.011	32	398
		8	B1	471	460	0.976	32	399
		9	B2	3346	3130	0.935	32	400
		10	B2	1114	1095	0.983	32	401
		11	B2	822	800	0.973	32	402
		12	B2	377	372	0.988	32	403
CH3COCl	Acetyl Chloride	1	A'	3240	3027	0.934	33	404
		2	A'	3112	2948	0.947	33	405
		3	A'	1877	1818	0.969	33	406
		4	A'	1463	1415	0.967	33	407
		5	A'	1387	1368	0.986	33	408
		6	A'	1129	1108	0.982	33	409
		7	A'	981	956	0.975	33	410
		8	A'	611	604	0.989	33	411
		9	A'	443	445	1.004	33	412
		10	A'	351	348	0.992	33	413
		11	A"	3219	2990	0.929	33	414
		12	A"	1472	1431	0.972	33	415
		13	A"	1043	1032	0.989	33	416
		14	A"	523	518	0.990	33	417
		15	A"	164	166	1.011	33	418
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3263	3070	0.941	34	419
		2	A1	1801	1728	0.960	34	420
		3	A1	1411	1360	0.964	34	421
		4	A1	945	926	0.980	34	422
		5	A1	556	550	0.989	34	423
		6	A2	730	714	0.978	34	424
		7	B1	798	803	1.007	34	425
		8	B1	655	611	0.933	34	426
		9	B2	3387	3154	0.931	34	427
		10	B2	1363	1302	0.955	34	428
		11	B2	970	955	0.984	34	429
		12	B2	434	438	1.008	34	430
CCl2O	Phosgene	1	A1	1856	1827	0.985	35	431
		2	A1	578	567	0.980	35	432
		3	A1	312	285	0.915	35	433
		4	B1	594	580	0.977	35	434
		5	B2	859	849	0.988	35	435
		6	B2	447	440	0.984	35	436
CHF3	Methane, trifluoro-	1	A1	3215	3036	0.944	36	437
		2	A1	1157	1117	0.965	36	438
		3	A1	707	700	0.990	36	439
		4	E	1434	1372	0.957	36	440
		5	E	1209	1152	0.953	36	441
		6	E	514	507	0.986	36	442
N(CH3)3	Trimethylamine	1	A1	3133	2953	0.943	37	443
		2	A1	2987	2775	0.929	37	444
		3	A1	1503	1459	0.971	37	445
		4	A1	1480	1444	0.976	37	446
		5	A1	1214	1186	0.977	37	447
		6	A1	868	828	0.954	37	448
		7	A1	376	367	0.975	37	449
		8	A2	3185	2977	0.935	37	450
		9	A2	1489	1453	0.975	37	451
		10	A2	1065	1046	0.983	37	452
		11	A2	253	255	1.007	37	453
		12	E	3188	2981	0.935	37	454
		13	E	3131	2953	0.943	37	455
		14	E	2978	2776	0.932	37	456
		15	E	1512	1471	0.973	37	457
		16	E	1481	1444	0.975	37	458
		17	E	1437	1409	0.981	37	459
		18	E	1322	1275	0.964	37	460
		19	E	1124	1103	0.981	37	461
		20	E	1083	1043	0.963	37	462
		21	E	423	424	1.001	37	463
		22	E	292	281	0.962	37	464
C2F6	hexafluoroethane	1	A1g	1489	1420	0.954	38	465
		2	A1g	812	809	0.996	38	466
		3	A1g	356	349	0.979	38	467
		4	A1u	65	68	1.045	38	468
		5	A2u	1137	1117	0.982	38	469
		6	A2u	716	714	0.997	38	470
		7	Eg	1277	1237	0.969	38	471
		8	Eg	625	620	0.992	38	472
		9	Eg	382	380	0.996	38	473
		10	Eu	1294	1251	0.966	38	474
		11	Eu	526	523	0.993	38	475
		12	Eu	215	216	1.005	38	476
CH3COOCH3	methyl acetate	1	A'	3248	3035	0.934	39	477
		2	A'	3242	3031	0.935	39	478
		3	A'	3115	2966	0.952	39	479
		4	A'	3106	2964	0.954	39	480
		5	A'	1838	1771	0.963	39	481
		6	A'	1505	1460	0.970	39	482
		7	A'	1481	1440	0.973	39	483
		8	A'	1471	1430	0.972	39	484
		9	A'	1401	1375	0.981	39	485
		10	A'	1293	1248	0.965	39	486
		11	A'	1213	1159	0.955	39	487
		12	A'	1100	1060	0.964	39	488
		13	A'	997	980	0.983	39	489
		14	A'	873	844	0.967	39	490
		15	A'	653	639	0.979	39	491
		16	A'	426	429	1.008	39	492
		17	A'	293	303	1.035	39	493
		18	A"	3212	3005	0.935	39	494
		19	A"	3205	2994	0.934	39	495
		20	A"	1490	1460	0.980	39	496
		21	A"	1479	1430	0.967	39	497
		22	A"	1185	1187	1.002	39	498
		23	A"	1065	1036	0.973	39	499
		24	A"	607	607	1.000	39	500
		25	A"	184	187	1.017	39	501
		26	A"	162	136	0.837	39	502
		27	A"	69	110	1.595	39	503
CH3CH2CH2CH3	Butane	1	Ag	3183	2965	0.932	40	504
		1	A	3193	2965	0.929	40	505
		2	Ag	3083	2872	0.931	40	506
		2	A	3178	2872	0.904	40	507
		3	Ag	3072	2853	0.929	40	508
		3	A	3129	2853	0.912	40	509
		4	Ag	1506	1460	0.970	40	510
		4	A	3086	1460	0.473	40	511
		5	Ag	1484	1442	0.972	40	512
		5	A	3079	1442	0.468	40	513
		6	Ag	1418	1382	0.975	40	514
		6	A	1512	1382	0.914	40	515
		7	Ag	1400	1361	0.972	40	516
		7	A	1504	1361	0.905	40	517
		8	Ag	1182	1151	0.974	40	518
		8	A	1485	1151	0.775	40	519
		9	Ag	1109	1059	0.955	40	520
		9	A	1413	1059	0.749	40	521
		10	Ag	865	837	0.968	40	522
		10	A	1388	837	0.603	40	523
		11	Ag	429	425	0.990	40	524
		11	A	1318	425	0.322	40	525
		12	Au	3180	2968	0.933	40	526
		12	A	1201	2968	2.471	40	527
		13	Au	3138	2930	0.934	40	528
		13	A	1128	2930	2.598	40	529
		14	Au	1500	1461	0.974	40	530
		14	A	1000	1461	1.462	40	531
		15	Au	1292	1257	0.973	40	532
		15	A	855	1257	1.470	40	533
		16	Au	961	948	0.987	40	534
		16	A	807	948	1.175	40	535
		17	Au	744	731	0.983	40	536
		17	A	329	731	2.223	40	537
		18	Au	238	194	0.817	40	538
		18	A	279	194	0.696	40	539
		19	Au	125	102	0.816	40	540
		19	A	116	102	0.882	40	541
		20	Bg	3178	2965	0.933	40	542
		20	B	3185	2965	0.931	40	543
		21	Bg	3117	2912	0.934	40	544
		21	B	3179	2912	0.916	40	545
		22	Bg	1499	1460	0.974	40	546
		22	B	3135	1460	0.466	40	547
		23	Bg	1334	1300	0.974	40	548
		23	B	3084	1300	0.422	40	549
		24	Bg	1213	1180	0.973	40	550
		24	B	3075	1180	0.384	40	551
		25	Bg	813	803	0.988	40	552
		25	B	1505	803	0.534	40	553
		26	Bg	277	225	0.812	40	554
		26	B	1498	225	0.150	40	555
		27	Bu	3183	2968	0.932	40	556
		27	B	1480	2968	2.006	40	557
		28	Bu	3082	2870	0.931	40	558
		28	B	1419	2870	2.022	40	559
		29	Bu	3078	2853	0.927	40	560
		29	B	1367	2853	2.088	40	561
		30	Bu	1508	1461	0.969	40	562
		30	B	1292	1461	1.131	40	563
		31	Bu	1490	1461	0.981	40	564
		31	B	1163	1461	1.257	40	565
		32	Bu	1414	1379	0.975	40	566
		32	B	999	1379	1.380	40	567
		33	Bu	1315	1290	0.981	40	568
		33	B	968	1290	1.332	40	569
		34	Bu	1058	1009	0.954	40	570
		34	B	753	1009	1.340	40	571
		35	Bu	982	964	0.982	40	572
		35	B	437	964	2.206	40	573
		36	Bu	257	271	1.053	40	574
		36	B	226	271	1.202	40	575
CH2CHCHCH2	1,3-Butadiene	1	Ag	3304	3087	0.934	41	576
		2	Ag	3203	3003	0.938	41	577
		3	Ag	3190	2992	0.938	41	578
		4	Ag	1720	1630	0.948	41	579
		5	Ag	1475	1438	0.975	41	580
		6	Ag	1309	1280	0.978	41	581
		7	Ag	1231	1196	0.971	41	582
		8	Ag	910	894	0.982	41	583
		9	Ag	511	512	1.001	41	584
		10	Au	1054	1013	0.961	41	585
		11	Au	917	908	0.990	41	586
		12	Au	536	522	0.973	41	587
		13	Au	167	162	0.972	41	588
		14	Bg	993	976	0.983	41	589
		15	Bg	919	912	0.993	41	590
		16	Bg	771	770	0.999	41	591
		17	Bu	3304	3101	0.938	41	592
		18	Bu	3206	3055	0.953	41	593
		19	Bu	3194	2984	0.934	41	594
		20	Bu	1650	1596	0.967	41	595
		21	Bu	1412	1381	0.978	41	596
		22	Bu	1306	1294	0.991	41	597
		23	Bu	994	990	0.996	41	598
		24	Bu	292	301	1.032	41	599
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3143	2957	0.941	42	600
		2	Ag	1493	1445	0.968	42	601
		3	Ag	1349	1304	0.967	42	602
		4	Ag	1101	1052	0.955	42	603
		5	Ag	814	754	0.926	42	604
		6	Ag	311	300	0.964	42	605
		7	Au	3232	3005	0.930	42	606
		8	Au	1153	1123	0.974	42	607
		9	Au	784	773	0.986	42	608
		10	Au	128	123	0.964	42	609
		11	Bg	3212	3005	0.935	42	610
		12	Bg	1302	1264	0.971	42	611
		13	Bg	1022	989	0.968	42	612
		14	Bu	3148	2983	0.947	42	613
		15	Bu	1492	1461	0.979	42	614
		16	Bu	1258	1232	0.980	42	615
		17	Bu	774	728	0.941	42	616
		18	Bu	220	222	1.010	42	617
C3H3N	acrylonitrile	1	A'	3325	3125	0.940	43	618
		2	A'	3248	3078	0.948	43	619
		3	A'	3211	3042	0.947	43	620
		4	A'	2183	2239	1.026	43	621
		5	A'	1677	1615	0.963	43	622
		6	A'	1442	1416	0.982	43	623
		7	A'	1311	1282	0.978	43	624
		8	A'	1104	1096	0.993	43	625
		9	A'	888	869	0.979	43	626
		10	A'	558	570	1.022	43	627
		11	A'	226	242	1.070	43	628
		12	A"	1007	972	0.965	43	629
		13	A"	961	954	0.993	43	630
		14	A"	695	683	0.983	43	631
		15	A"	335	362	1.082	43	632
C3H6O	2-Propen-1-ol	1	A	3856	3675	0.953	44	633
		2	A	3302	3102	0.940	44	634
		3	A	3218	3022	0.939	44	635
		4	A	3194	2995	0.938	44	636
		5	A	3078	2934	0.953	44	637
		6	A	3026	2866	0.947	44	638
		7	A	1719	1654	0.962	44	639
		8	A	1515	1453	0.959	44	640
		9	A	1484	1414	0.952	44	641
		10	A	1428	1384	0.969	44	642
		11	A	1303	1320	1.013	44	643
		12	A	1285	1293	1.006	44	644
		13	A	1250	1191	0.953	44	645
		14	A	1170	1132	0.967	44	646
		15	A	1105	1110	1.005	44	647
		16	A	1026	1038	1.011	44	648
		17	A	975	995	1.020	44	649
		18	A	941	919	0.977	44	650
		19	A	929	885	0.952	44	651
		20	A	656	606	0.924	44	652
		21	A	446	554	1.241	44	653
		22	A	331	377	1.141	44	654
		23	A	268	277	1.035	44	655
		24	A	115	188	1.640	44	656
C2H2O2	Ethanedial	1	Ag	3016	2843	0.943	45	657
		2	Ag	1770	1745	0.986	45	658
		3	Ag	1384	1338	0.967	45	659
		4	Ag	1105	1065	0.964	45	660
		5	Ag	564	551	0.977	45	661
		6	Au	837	801	0.957	45	662
		7	Au	154	127	0.822	45	663
		8	Bg	1082	1048	0.968	45	664
		9	Bu	3008	2835	0.942	45	665
		10	Bu	1753	1732	0.988	45	666
		11	Bu	1337	1312	0.981	45	667
		12	Bu	325	339	1.042	45	668
CH3OCHO	methyl formate	1	A'	3248	3045	0.937	46	669
		2	A'	3117	2969	0.952	46	670
		3	A'	3109	2943	0.947	46	671
		4	A'	1819	1754	0.964	46	672
		5	A'	1504	1454	0.967	46	673
		6	A'	1473	1445	0.981	46	674
		7	A'	1407	1371	0.974	46	675
		8	A'	1251	1207	0.965	46	676
		9	A'	1197	1166	0.974	46	677
		10	A'	974	925	0.950	46	678
		11	A'	778	767	0.986	46	679
		12	A'	315	318	1.011	46	680
		13	A"	3210	3012	0.938	46	681
		14	A"	1492	1443	0.967	46	682
		15	A"	1186	1168	0.985	46	683
		16	A"	1050	1032	0.983	46	684
		17	A"	348	332	0.955	46	685
		18	A"	158	130	0.822	46	686
C6H12	Cyclohexane	1	A1g	3130	2930	0.936	47	687
		1	A	3157	2930	0.928	47	688
		2	A1g	3071	2852	0.929	47	689
		2	A	3143	2852	0.907	47	690
		3	A1g	1503	1465	0.975	47	691
		3	A	3130	1465	0.468	47	692
		4	A1g	1184	1157	0.977	47	693
		4	A	3091	1157	0.374	47	694
		5	A1g	834	802	0.962	47	695
		5	A	3085	802	0.260	47	696
		6	A1g	395	383	0.970	47	697
		6	A	3079	383	0.124	47	698
		7	A1u	1389	1383	0.996	47	699
		7	A	1512	1383	0.914	47	700
		8	A1u	1155	1157	1.002	47	701
		8	A	1497	1157	0.773	47	702
		9	A1u	1126	1057	0.939	47	703
		9	A	1475	1057	0.717	47	704
		10	A2g	1338	1437	1.074	47	705
		10	A	1390	1437	1.034	47	706
		11	A2g	1071	1090	1.018	47	707
		11	A	1362	1090	0.800	47	708
		12	A2u	3142	2915	0.928	47	709
		12	A	1327	2915	2.196	47	710
		13	A2u	3069	2860	0.932	47	711
		13	A	1297	2860	2.205	47	712
		14	A2u	1484	1437	0.968	47	713
		14	A	1274	1437	1.128	47	714
		15	A2u	1049	1030	0.982	47	715
		15	A	1258	1030	0.819	47	716
		16	A2u	521	523	1.005	47	717
		16	A	1082	523	0.483	47	718
		17	Eg	3135	2930	0.935	47	719
		17	A	1060	2930	2.764	47	720
		18	Eg	3069	2897	0.944	47	721
		19	A	905	2897	3.202	47	722
		19	Eg	1472	1443	0.980	47	723
		21	A	787	1443	1.833	47	724
		20	Eg	1390	1347	0.969	47	725
		23	A	428	1347	3.150	47	726
		21	Eg	1302	1266	0.972	47	727
		25	A	135	1266	9.402	47	728
		22	Eg	1067	1027	0.963	47	729
		27	B	3142	1027	0.327	47	730
		23	Eg	800	785	0.982	47	731
		29	B	3090	785	0.254	47	732
		24	Eg	426	426	1.001	47	733
		31	B	3076	426	0.139	47	734
		25	Eu	3130	2933	0.937	47	735
		33	B	1487	2933	1.973	47	736
		26	Eu	3069	2863	0.933	47	737
		35	B	1381	2863	2.073	47	738
		27	Eu	1481	1457	0.984	47	739
		37	B	1375	1457	1.060	47	740
		28	Eu	1385	1355	0.978	47	741
		39	B	1180	1355	1.149	47	742
		29	Eu	1286	1261	0.981	47	743
		41	B	1143	1261	1.103	47	744
		30	Eu	921	907	0.984	47	745
		43	B	1024	907	0.886	47	746
		31	Eu	895	863	0.964	47	747
		45	B	896	863	0.963	47	748
		32	Eu	240	248	1.034	47	749
		47	B	547	248	0.453	47	750
CH2CHCH3	Propene	1	A'	3299	3090	0.937	48	751
		2	A'	3205	3013	0.940	48	752
		3	A'	3193	2991	0.937	48	753
		4	A'	3185	2954	0.928	48	754
		5	A'	3081	2871	0.932	48	755
		6	A'	1718	1650	0.960	48	756
		7	A'	1493	1470	0.984	48	757
		8	A'	1453	1420	0.977	48	758
		9	A'	1403	1378	0.982	48	759
		10	A'	1318	1297	0.984	48	760
		11	A'	1194	1171	0.981	48	761
		12	A'	950	963	1.013	48	762
		13	A'	940	920	0.979	48	763
		14	A'	421	428	1.017	48	764
		15	A"	3167	2954	0.933	48	765
		16	A"	1480	1443	0.975	48	766
		17	A"	1065	1045	0.981	48	767
		18	A"	1029	991	0.963	48	768
		19	A"	928	912	0.983	48	769
		20	A"	586	578	0.987	48	770
		21	A"	206	174	0.844	48	771
CH3OCH3	Dimethyl ether	1	A1	3200	2996	0.936	49	772
		2	A1	3033	2817	0.929	49	773
		3	A1	1526	1464	0.959	49	774
		4	A1	1496	1452	0.971	49	775
		5	A1	1277	1244	0.974	49	776
		6	A1	983	928	0.944	49	777
		7	A1	424	418	0.985	49	778
		8	A2	3100	2952	0.952	49	779
		9	A2	1486	1464	0.985	49	780
		10	A2	1172	1150	0.981	49	781
		11	A2	218	203	0.930	49	782
		12	B1	3094	2925	0.945	49	783
		13	B1	1494	1464	0.980	49	784
		14	B1	1204	1179	0.979	49	785
		15	B1	269	242	0.899	49	786
		16	B2	3199	2996	0.936	49	787
		17	B2	3023	2817	0.932	49	788
		18	B2	1504	1464	0.973	49	789
		19	B2	1463	1452	0.993	49	790
		20	B2	1230	1227	0.998	49	791
		21	B2	1140	1102	0.967	49	792
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3194	2989	0.936	50	793
		2	A1	3191	2941	0.922	50	794
		3	A1	3075	2911	0.947	50	795
		4	A1	1730	1661	0.960	50	796
		5	A1	1499	1470	0.981	50	797
		6	A1	1446	1416	0.979	50	798
		7	A1	1406	1366	0.972	50	799
		8	A1	1080	1064	0.985	50	800
		9	A1	837	801	0.957	50	801
		10	A1	373	383	1.027	50	802
		11	A2	3155	2970	0.941	50	803
		12	A2	1469	1459	0.993	50	804
		13	A2	1020	1076	1.055	50	805
		14	A2	706			50	806
		15	A2	171	193	1.126	50	807
		16	B1	3156	2945	0.933	50	808
		17	B1	1487	1444	0.971	50	809
		18	B1	1099	1079	0.982	50	810
		19	B1	908	890	0.980	50	811
		20	B1	429	429	1.000	50	812
		21	B1	214	196	0.917	50	813
		22	B2	3295	3086	0.937	50	814
		23	B2	3192	2980	0.933	50	815
		24	B2	3072	2893	0.942	50	816
		25	B2	1482	1458	0.984	50	817
		26	B2	1416	1381	0.975	50	818
		27	B2	1313	1282	0.976	50	819
		28	B2	998	1043	1.045	50	820
		29	B2	963	974	1.011	50	821
		30	B2	429	430	1.003	50	822
CH3CH2CHO	Propanal	1	A'	3207	2981	0.930	51	823
		2	A'	3106	2904	0.935	51	824
		3	A'	3079	2895	0.940	51	825
		4	A'	2951	2809	0.952	51	826
		5	A'	1792	1743	0.972	51	827
		6	A'	1500	1460	0.973	51	828
		7	A'	1455	1416	0.973	51	829
		8	A'	1424	1390	0.976	51	830
		9	A'	1410	1376	0.976	51	831
		10	A'	1374	1335	0.971	51	832
		11	A'	1131	1093	0.967	51	833
		12	A'	1014	993	0.980	51	834
		13	A'	888	848	0.955	51	835
		14	A'	674	668	0.992	51	836
		15	A'	263	271	1.029	51	837
		16	A"	3209	2992	0.932	51	838
		17	A"	3126	2942	0.941	51	839
		18	A"	1496	1451	0.970	51	840
		19	A"	1283	1250	0.974	51	841
		20	A"	1147	1118	0.974	51	842
		21	A"	904	892	0.986	51	843
		22	A"	679	660	0.972	51	844
		23	A"	252	220	0.872	51	845
		24	A"	146	135	0.924	51	846
C4H9N	Pyrrolidine	1	A'	3538	3356	0.949	52	847
		2	A'	3191	2975	0.932	52	848
		3	A'	3147	2927	0.930	52	849
		4	A'	3125	2889	0.925	52	850
		5	A'	2994	2824	0.943	52	851
		6	A'	1526	1484	0.972	52	852
		7	A'	1498	1447	0.966	52	853
		8	A'	1405	1292	0.920	52	854
		9	A'	1326	1273	0.960	52	855
		10	A'	1258	1228	0.976	52	856
		11	A'	1233	1181	0.958	52	857
		12	A'	1090	974	0.894	52	858
		13	A'	1024	920	0.898	52	859
		14	A'	967	901	0.932	52	860
		15	A'	934	871	0.932	52	861
		16	A'	916	832	0.908	52	862
		17	A'	778	789	1.015	52	863
		18	A'	586	579	0.988	52	864
		19	A'	325	299	0.920	52	865
		20	A"	3173	2967	0.935	52	866
		21	A"	3144	2916	0.927	52	867
		22	A"	3114	2879	0.925	52	868
		23	A"	2992	2818	0.942	52	869
		24	A"	1507	1459	0.968	52	870
		25	A"	1474	1412	0.958	52	871
		26	A"	1435	1341	0.934	52	872
		27	A"	1330	1268	0.953	52	873
		28	A"	1306	1211	0.927	52	874
		29	A"	1247	1203	0.965	52	875
		30	A"	1208	1171	0.970	52	876
		31	A"	1153	1099	0.953	52	877
		32	A"	1113	1023	0.919	52	878
		33	A"	958	883	0.921	52	879
		34	A"	878	848	0.965	52	880
		35	A"	627	600	0.958	52	881
		36	A"	61	65	1.059	52	882
CO2	Carbon dioxide	1	Σg	1330	1333	1.002	53	883
		2	Σu	2445	2349	0.961	53	884
		3	Πu	649	667	1.028	53	885
C5H8	Cyclopentene	1	A'	3258	3066	0.941	54	886
		2	A'	3174	2958	0.932	54	887
		3	A'	3142	2916	0.928	54	888
		4	A'	3103	2902	0.935	54	889
		5	A'	3068	2852	0.930	54	890
		6	A'	1666	1616	0.970	54	891
		7	A'	1499	1467	0.979	54	892
		8	A'	1472	1449	0.985	54	893
		9	A'	1333	1302	0.977	54	894
		10	A'	1237	1284	1.038	54	895
		11	A'	1119	1213	1.084	54	896
		12	A'	1071	1048	0.979	54	897
		13	A'	998	964	0.966	54	898
		14	A'	938	962	1.026	54	899
		15	A'	846	904	1.069	54	900
		16	A'	716	692	0.967	54	901
		17	A'	586	603	1.030	54	902
		18	A'	196	254	1.295	54	903
		19	A"	3232	3039	0.940	54	904
		20	A"	3141	2967	0.945	54	905
		21	A"	3071	2927	0.953	54	906
		22	A"	1480	1467	0.991	54	907
		23	A"	1383	1432	1.035	54	908
		24	A"	1335	1356	1.016	54	909
		25	A"	1296	1302	1.004	54	910
		26	A"	1225	1297	1.059	54	911
		27	A"	1145	1207	1.055	54	912
		28	A"	1056	1113	1.054	54	913
		29	A"	953	1082	1.136	54	914
		30	A"	939	937	0.998	54	915
		31	A"	898	800	0.890	54	916
		32	A"	773	702	0.908	54	917
		33	A"	391	387	0.989	54	918
C2H5N	Aziridine	1	A'	3532	3338	0.945	55	919
		2	A'	3285	3079	0.937	55	920
		3	A'	3180	3015	0.948	55	921
		4	A'	1535	1482	0.965	55	922
		5	A'	1315	1237	0.940	55	923
		6	A'	1261	1211	0.960	55	924
		7	A'	1122	1090	0.971	55	925
		8	A'	1017	998	0.981	55	926
		9	A'	899	856	0.952	55	927
		10	A'	780	773	0.991	55	928
		11	A"	3272	3079	0.941	55	929
		12	A"	3172	3015	0.951	55	930
		13	A"	1495	1463	0.979	55	931
		14	A"	1272	1268	0.997	55	932
		15	A"	1158	1131	0.976	55	933
		16	A"	1104	1095	0.992	55	934
		17	A"	916	904	0.987	55	935
		18	A"	884	817	0.924	55	936
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3279	3077	0.938	56	937
		2	A1	1657	1587	0.958	56	938
		3	A1	1213	1179	0.972	56	939
		4	A1	746	711	0.953	56	940
		5	A1	167	173	1.033	56	941
		6	A2	890	876	0.984	56	942
		7	A2	416	406	0.977	56	943
		8	B1	719	697	0.970	56	944
		9	B2	3257	3072	0.943	56	945
		10	B2	1322	1303	0.986	56	946
		11	B2	886	857	0.967	56	947
		12	B2	581	571	0.983	56	948
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3276	3073	0.938	57	949
		2	Ag	1653	1578	0.955	57	950
		3	Ag	1298	1274	0.981	57	951
		4	Ag	882	846	0.959	57	952
		5	Ag	359	350	0.974	57	953
		6	Au	937	900	0.961	57	954
		7	Au	218	227	1.042	57	955
		8	Bg	770	763	0.991	57	956
		9	Bu	3272	3090	0.944	57	957
		10	Bu	1218	1200	0.985	57	958
		11	Bu	866	828	0.957	57	959
		12	Bu	239	250	1.044	57	960
C8H8	cubane	1	A1g	3180	2995	0.942	58	961
		2	A1g	1035	1002	0.968	58	962
		3	A2u	3145	2978	0.947	58	963
		4	A2u	1014	839	0.828	58	964
		5	Eg	1127	1083	0.961	58	965
		6	Eg	922	912	0.989	58	966
		7	Eu	1150	1151	1.001	58	967
		8	Eu	609	617	1.012	58	968
		9	T1g	1148	1130	0.984	58	969
		10	T1u	3163	2978	0.942	58	970
		11	T1u	1268	1230	0.970	58	971
		12	T1u	873	853	0.977	58	972
		13	T2g	3155	2970	0.941	58	973
		14	T2g	1220	1182	0.969	58	974
		15	T2g	835	821	0.983	58	975
		16	T2g	657	665	1.012	58	976
		17	T2u	1077	1036	0.962	58	977
		18	T2u	837	829	0.990	58	978
C4H4N2	Pyrazine	1	Ag	3236	3055	0.944	59	979
		2	Ag	1631	1580	0.969	59	980
		3	Ag	1253	1233	0.984	59	981
		4	Ag	1033	1016	0.983	59	982
		5	Ag	596	602	1.009	59	983
		6	Au	992	960	0.968	59	984
		7	Au	348	350	1.006	59	985
		8	B1g	948	927	0.978	59	986
		9	B1u	3215	3012	0.937	59	987
		10	B1u	1507	1483	0.984	59	988
		11	B1u	1162	1130	0.973	59	989
		12	B1u	1035	1018	0.984	59	990
		13	B2g	980	983	1.003	59	991
		14	B2g	766	756	0.987	59	992
		15	B2u	3231	3069	0.950	59	993
		16	B2u	1451	1411	0.973	59	994
		17	B2u	1364	1149	0.842	59	995
		18	B2u	1090	1063	0.975	59	996
		19	B3g	3215	3040	0.946	59	997
		20	B3g	1571	1525	0.970	59	998
		21	B3g	1361	1346	0.989	59	999
		22	B3g	708	704	0.994	59	1000
		23	B3u	806	785	0.974	59	1001
		24	B3u	421	418	0.993	59	1002
N2H4	Hydrazine	1	A	3597	3398	0.945	60	1003
		2	A	3485	3329	0.955	60	1004
		3	A	1693	1642	0.970	60	1005
		4	A	1371	1275	0.930	60	1006
		5	A	1155	1076	0.932	60	1007
		6	A	884	780	0.882	60	1008
		7	A	407	377	0.925	60	1009
		8	B	3603	3350	0.930	60	1010
		9	B	3474	3314	0.954	60	1011
		10	B	1679	1628	0.969	60	1012
		11	B	1327	1275	0.961	60	1013
		12	B	1075	966	0.898	60	1014
CF2O	Carbonic difluoride	1	A1	1996	1928	0.966	61	1015
		2	A1	969	965	0.996	61	1016
		3	A1	586	584	0.997	61	1017
		4	B1	785	774	0.986	61	1018
		5	B2	1284	1249	0.973	61	1019
		6	B2	621	626	1.009	61	1020
C2N2	Cyanogen	1	Σg	2241	2330	1.040	62	1021
		2	Σg	861	846	0.983	62	1022
		3	Σu	2037	2158	1.059	62	1023
		4	Πg	518	503	0.972	62	1024
		5	Πu	238	234	0.982	62	1025
CH2CCH2	allene	1	A1	3192	3015	0.945	63	1026
		2	A1	1482	1443	0.974	63	1027
		3	A1	1098	1073	0.977	63	1028
		4	B1	886	865	0.977	63	1029
		5	B2	3192	3007	0.942	63	1030
		6	B2	2053	1957	0.953	63	1031
		7	B2	1427	1398	0.980	63	1032
		8	E	3294	3086	0.937	63	1033
		9	E	1014	999	0.985	63	1034
		10	E	847	841	0.992	63	1035
		11	E	361	355	0.984	63	1036
CH2CO	Ketene	1	A1	3251	3070	0.945	64	1037
		2	A1	2230	2152	0.965	64	1038
		3	A1	1409	1388	0.985	64	1039
		4	A1	1157	1118	0.966	64	1040
		5	B1	582	588	1.010	64	1041
		6	B1	482	528	1.096	64	1042
		7	B2	3372	3166	0.939	64	1043
		8	B2	987	977	0.990	64	1044
		9	B2	435	433	0.995	64	1045
OCS	Carbonyl sulfide	1	Σ	2110	2062	0.977	65	1046
		2	Σ	893	859	0.962	65	1047
		3	Π	515	520	1.009	65	1048
CH3CCCH3	2-Butyne	1	A1'	3090	2916	0.944	66	1049
		2	A1'	2288	2240	0.979	66	1050
		3	A1'	1416	1380	0.975	66	1051
		4	A1'	732	725	0.990	66	1052
		6	A2"	3090	2938	0.951	66	1053
		7	A2"	1414	1382	0.977	66	1054
		8	A2"	1201	1152	0.959	66	1055
		9	E'	3185	2973	0.933	66	1056
		10	E'	1484	1456	0.981	66	1057
		11	E'	1067	1054	0.987	66	1058
		12	E'	198	213	1.078	66	1059
		13	E"	3186	2966	0.931	66	1060
		14	E"	1484	1448	0.976	66	1061
		15	E"	1045	1029	0.985	66	1062
		16	E"	343	371	1.081	66	1063
ClCN	chlorocyanogen	1	Σ	2133	2216	1.039	67	1064
		2	Σ	751	744	0.990	67	1065
		3	Π	373	378	1.014	67	1066
C5H6	1,3-Cyclopentadiene	1	A1	3283	3091	0.941	68	1067
		2	A1	3258	3075	0.944	68	1068
		3	A1	3080	2886	0.937	68	1069
		4	A1	1554	1500	0.965	68	1070
		5	A1	1417	1378	0.972	68	1071
		6	A1	1395	1365	0.978	68	1072
		7	A1	1122	1106	0.986	68	1073
		8	A1	1037	994	0.958	68	1074
		9	A1	947	915	0.966	68	1075
		10	A1	804	802	0.998	68	1076
		11	A2	1114	1100	0.987	68	1077
		12	A2	928	941	1.014	68	1078
		13	A2	703	700	0.995	68	1079
		14	A2	507	516	1.018	68	1080
		15	B1	3131	2900	0.926	68	1081
		16	B1	938	925	0.986	68	1082
		17	B1	908	891	0.982	68	1083
		18	B1	680	664	0.976	68	1084
		19	B1	325	350	1.077	68	1085
		20	B2	3276	3105	0.948	68	1086
		21	B2	3249	3043	0.937	68	1087
		22	B2	1626	1580	0.972	68	1088
		23	B2	1321	1292	0.978	68	1089
		24	B2	1260	1239	0.984	68	1090
		25	B2	1101	1090	0.990	68	1091
		26	B2	989	959	0.969	68	1092
		27	B2	807	805	0.997	68	1093
CH3COF	Acetyl fluoride	1	A'	3255	3043	0.935	69	1094
		2	A'	3119	2955	0.947	69	1095
		3	A'	1920	1870	0.974	69	1096
		4	A'	1470	1440	0.979	69	1097
		5	A'	1406	1378	0.980	69	1098
		6	A'	1233	1188	0.964	69	1099
		7	A'	1016	1000	0.985	69	1100
		8	A'	855	826	0.967	69	1101
		9	A'	603	598	0.991	69	1102
		10	A'	413	420	1.018	69	1103
		11	A"	3216	3004	0.934	69	1104
		12	A"	1480	1437	0.971	69	1105
		13	A"	1069	1054	0.986	69	1106
		14	A"	575	567	0.986	69	1107
		15	A"	143	123	0.861	69	1108
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3218	3033	0.943	70	1109
		2	A1	3204	2965	0.925	70	1110
		3	A1	3086	2878	0.933	70	1111
		4	A1	1741	1669	0.958	70	1112
		5	A1	1494	1448	0.969	70	1113
		6	A1	1416	1397	0.987	70	1114
		7	A1	1287	1261	0.980	70	1115
		8	A1	1025	986	0.962	70	1116
		9	A1	887	880	0.992	70	1117
		10	A1	291	290	0.997	70	1118
		11	A2	3162	2988	0.945	70	1119
		12	A2	1480	1464	0.989	70	1120
		13	A2	1049	1037	0.988	70	1121
		14	A2	999	880	0.881	70	1122
		15	A2	385	396	1.029	70	1123
		17	B1	3162	2965	0.938	70	1124
		18	B1	1486	1448	0.975	70	1125
		19	B1	1065	986	0.926	70	1126
		20	B1	699	673	0.962	70	1127
		22	B2	3204	3033	0.947	70	1128
		23	B2	3182	2965	0.932	70	1129
		24	B2	3083	2900	0.941	70	1130
		25	B2	1489	1448	0.973	70	1131
		26	B2	1442	1420	0.985	70	1132
		27	B2	1378	1397	1.013	70	1133
		28	B2	1160	1135	0.978	70	1134
		29	B2	1003	986	0.983	70	1135
		30	B2	561	583	1.040	70	1136
CH2CCHCH3	1,2-Butadiene	1	A'	3207	3061	0.955	71	1137
		2	A'	3189	3010	0.944	71	1138
		3	A'	3183	2965	0.931	71	1139
		4	A'	3085	2905	0.942	71	1140
		5	A'	2057	1970	0.958	71	1141
		6	A'	1504	1453	0.966	71	1142
		7	A'	1473	1437	0.975	71	1143
		8	A'	1406	1389	0.988	71	1144
		9	A'	1358	1330	0.979	71	1145
		10	A'	1156	1132	0.979	71	1146
		11	A'	1090	1074	0.986	71	1147
		12	A'	891	876	0.983	71	1148
		13	A'	853	859	1.007	71	1149
		14	A'	560	555	0.991	71	1150
		15	A'	204	210	1.028	71	1151
		16	A"	3282	3061	0.933	71	1152
		17	A"	3171	2965	0.935	71	1153
		18	A"	1483	1453	0.980	71	1154
		19	A"	1056	1110	1.051	71	1155
		20	A"	1015	1011	0.996	71	1156
		21	A"	890	842	0.946	71	1157
		22	A"	530	523	0.987	71	1158
		23	A"	333	322	0.967	71	1159
C5H8	1,4-Pentadiene	1	A	3299	3080	0.934	72	1160
		2	A	3203	3012	0.940	72	1161
		3	A	3189	3012	0.945	72	1162
		4	A	3074	2900	0.943	72	1163
		5	A	1711	1644	0.961	72	1164
		6	A	1470	1433	0.975	72	1165
		7	A	1444	1413	0.979	72	1166
		8	A	1310	1295	0.988	72	1167
		9	A	1263	1263	1.000	72	1168
		10	A	1084	1120	1.033	72	1169
		11	A	1027	995	0.968	72	1170
		12	A	931	918	0.986	72	1171
		13	A	924	876	0.948	72	1172
		14	A	685	562	0.821	72	1173
		15	A	369	421	1.140	72	1174
		16	A	303	137	0.452	72	1175
		17	A	88	102	1.157	72	1176
		18	B	3299	3080	0.934	72	1177
		19	B	3202	3012	0.941	72	1178
		20	B	3189	3012	0.944	72	1179
		21	B	3136	2982	0.951	72	1180
		22	B	1702	1640	0.964	72	1181
		23	B	1454	1413	0.972	72	1182
		24	B	1324	1314	0.992	72	1183
		25	B	1291	1280	0.991	72	1184
		26	B	1180	1060	0.898	72	1185
		27	B	1029	995	0.967	72	1186
		28	B	990	995	1.006	72	1187
		29	B	930	920	0.989	72	1188
		30	B	894	760	0.850	72	1189
		31	B	613	721	1.176	72	1190
		32	B	452	421	0.932	72	1191
		33	B	102	331	3.243	72	1192
CH3F	Methyl fluoride	1	A1	3092	2930	0.947	73	1193
		2	A1	1510	1464	0.970	73	1194
		3	A1	1108	1049	0.947	73	1195
		4	E	3197	3006	0.940	73	1196
		5	E	1506	1467	0.974	73	1197
		6	E	1210	1182	0.977	73	1198
CH3PH2	Methyl phosphine	1	A'	3217	3000	0.933	74	1199
		2	A'	3101	2938	0.947	74	1200
		3	A'	2476	2297	0.928	74	1201
		4	A'	1476	1450	0.982	74	1202
		5	A'	1324	1238	0.935	74	1203
		6	A'	1140	1086	0.953	74	1204
		7	A'	1003	977	0.974	74	1205
		8	A'	751	740	0.986	74	1206
		9	A'	695	677	0.974	74	1207
		10	A"	3207	2992	0.933	74	1208
		11	A"	2488	2312	0.929	74	1209
		12	A"	1481	1450	0.979	74	1210
		13	A"	1046	1017	0.972	74	1211
		15	A"	248	207	0.834	74	1212
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3191	3011	0.944	75	1213
		2	Ag	3178	2954	0.930	75	1214
		3	Ag	3078	2874	0.934	75	1215
		4	Ag	1749	1680	0.960	75	1216
		5	Ag	1489	1457	0.979	75	1217
		6	Ag	1412	1385	0.981	75	1218
		7	Ag	1321	1309	0.991	75	1219
		8	Ag	1176	1146	0.975	75	1220
		9	Ag	887	866	0.977	75	1221
		10	Ag	501	501	1.000	75	1222
		11	Au	3161	2960	0.936	75	1223
		12	Au	1479	1449	0.980	75	1224
		13	Au	1068	1057	0.990	75	1225
		14	Au	1003	964	0.961	75	1226
		15	Au	247	224	0.908	75	1227
		17	Bg	3162	2954	0.934	75	1228
		18	Bg	1479	1457	0.985	75	1229
		19	Bg	1055	1039	0.984	75	1230
		20	Bg	743	750	1.010	75	1231
		22	Bu	3195	3021	0.946	75	1232
		23	Bu	3178	2960	0.931	75	1233
		24	Bu	3078	2899	0.942	75	1234
		25	Bu	1496	1449	0.969	75	1235
		26	Bu	1412	1393	0.986	75	1236
		27	Bu	1317	1311	0.995	75	1237
		28	Bu	1113	1072	0.963	75	1238
		29	Bu	983	987	1.004	75	1239
		30	Bu	280	261	0.931	75	1240
CH3SSCH3	Disulfide, dimethyl	1	A	3217	2990	0.929	76	1241
		2	A	3202	2983	0.932	76	1242
		3	A	3091	2913	0.942	76	1243
		4	A	1477	1426	0.965	76	1244
		5	A	1465	1419	0.969	76	1245
		6	A	1350	1311	0.971	76	1246
		7	A	982	955	0.973	76	1247
		8	A	973	949	0.975	76	1248
		9	A	730	694	0.951	76	1249
		10	A	517	509	0.984	76	1250
		11	A	238	240	1.008	76	1251
		12	A	159	134	0.841	76	1252
		13	A	99	117	1.184	76	1253
		14	B	3217	2990	0.929	76	1254
		15	B	3202	2983	0.932	76	1255
		16	B	3090	2915	0.943	76	1256
		17	B	1481	1430	0.965	76	1257
		18	B	1458	1415	0.970	76	1258
		19	B	1340	1303	0.972	76	1259
		20	B	979	955	0.975	76	1260
		21	B	973	949	0.975	76	1261
		22	B	728	691	0.949	76	1262
		23	B	269	274	1.020	76	1263
		24	B	171	134	0.785	76	1264
CO	Carbon monoxide	1	Σ	2117	2170	1.025	77	1265
		1	Σ	2117	1743	0.824	77	1266
C3H7N	Cyclopropylamine	1	A'	3507	3348	0.955	78	1267
		2	A'	3311	3100	0.936	78	1268
		3	A'	3200	3032	0.948	78	1269
		4	A'	3137	2975	0.948	78	1270
		5	A'	1651	1617	0.979	78	1271
		6	A'	1521	1456	0.957	78	1272
		7	A'	1422	1374	0.966	78	1273
		8	A'	1257	1214	0.966	78	1274
		9	A'	1188	1168	0.983	78	1275
		10	A'	1063	1150	1.082	78	1276
		11	A'	1033	1020	0.988	78	1277
		12	A'	901	989	1.097	78	1278
		13	A'	839	805	0.960	78	1279
		14	A'	777	762	0.981	78	1280
		15	A'	407	408	1.003	78	1281
		16	A"	3600	3412	0.948	78	1282
		17	A"	3299	3100	0.940	78	1283
		18	A"	3193	3023	0.947	78	1284
		19	A"	1447	1424	0.984	78	1285
		20	A"	1289	1104	0.856	78	1286
		21	A"	1197	1045	0.873	78	1287
		22	A"	1133	1026	0.906	78	1288
		23	A"	1062	940	0.885	78	1289
		24	A"	927	884	0.954	78	1290
		25	A"	844	830	0.983	78	1291
		26	A"	402	396	0.985	78	1292
		27	A"	287	254	0.886	78	1293
C4H6	Cyclobutene	1	A1	3256	3060	0.940	79	1294
		2	A1	3104	2935	0.946	79	1295
		3	A1	1614	1570	0.973	79	1296
		4	A1	1487	1450	0.975	79	1297
		5	A1	1222	1276	1.045	79	1298
		6	A1	1148	1186	1.033	79	1299
		7	A1	1011	1113	1.101	79	1300
		8	A1	920	886	0.963	79	1301
		9	A2	3160	2955	0.935	79	1302
		10	A2	1172	1276	1.089	79	1303
		11	A2	1026	1081	1.053	79	1304
		12	A2	920	850	0.924	79	1305
		13	A2	288	325	1.130	79	1306
		14	B1	3173	2955	0.931	79	1307
		15	B1	1101	1074	0.976	79	1308
		16	B1	873	846	0.969	79	1309
		17	B1	643	635	0.987	79	1310
		18	B2	3224	3047	0.945	79	1311
		19	B2	3098	2916	0.941	79	1312
		20	B2	1460	1427	0.977	79	1313
		21	B2	1330	1294	0.973	79	1314
		22	B2	1228	1214	0.988	79	1315
		23	B2	920	888	0.965	79	1316
		24	B2	852	740	0.869	79	1317
H2CS	Thioformaldehyde	1	A1	3121	2971	0.952	80	1318
		2	A1	1499	1456	0.971	80	1319
		3	A1	1106	1059	0.957	80	1320
		4	B1	1015	990	0.976	80	1321
		5	B2	3219	3025	0.940	80	1322
		6	B2	1014	991	0.978	80	1323
CH3SiH3	methyl silane	1	A1	3096	2898	0.936	81	1324
		2	A1	2281	2166	0.950	81	1325
		3	A1	1287	1260	0.979	81	1326
		4	A1	966	940	0.973	81	1327
		5	A1	709	700	0.987	81	1328
		6	A2	213	187	0.877	81	1329
		7	E	3204	2982	0.931	81	1330
		8	E	2285	2169	0.949	81	1331
		9	E	1463	1403	0.959	81	1332
		10	E	985	980	0.995	81	1333
		11	E	895	868	0.970	81	1334
		12	E	519	540	1.040	81	1335
H2	Hydrogen diatomic	1	Σg	4501	4401	0.978	82	1336
Si2H6	disilane	1	A1g	2279	2152	0.944	83	1337
		2	A1g	944	909	0.963	83	1338
		3	A1g	440	434	0.987	83	1339
		4	A1u	138	131	0.947	83	1340
		5	A2u	2271	2154	0.948	83	1341
		6	A2u	869	844	0.970	83	1342
		7	Eg	2284	2155	0.943	83	1343
		8	Eg	965	929	0.963	83	1344
		9	Eg	645	625	0.969	83	1345
		10	Eu	2292	2179	0.950	83	1346
		11	Eu	980	940	0.959	83	1347
		12	Eu	375	379	1.013	83	1348
CH2NH	Methanimine	1	A'	3460	3263	0.943	84	1349
		2	A'	3208	3024	0.943	84	1350
		3	A'	3096	2914	0.941	84	1351
		4	A'	1686	1638	0.972	84	1352
		5	A'	1490	1452	0.974	84	1353
		6	A'	1378	1344	0.975	84	1354
		7	A'	1074	1058	0.985	84	1355
		8	A"	1178	1127	0.957	84	1356
		9	A"	1085	1061	0.978	84	1357
CN	Cyano radical	1	Σ	2848	2069	0.726	85	1358
CF2	Difluoromethylene	1	A1	1265	1225	0.968	86	1359
		1	A1	1161	1225	1.055	86	1360
		2	A1	672	667	0.993	86	1361
		2	A1	519	667	1.286	86	1362
		3	B2	1172	1114	0.951	86	1363
		3	B2	1352	1114	0.825	86	1364
CF3	Trifluoromethyl radical	1	A1	1115	1089	0.977	87	1365
		2	A1	710	701	0.987	87	1366
		3	E	1304	1260	0.967	87	1367
		4	E	514	509	0.990	87	1368
SF6	Sulfur Hexafluoride	1	A1g	747	774	1.035	88	1369
		2	Eg	668	642	0.961	88	1370
		3	T1u	998	948	0.949	88	1371
		4	T1u	586	616	1.050	88	1372
		5	T2g	489	525	1.074	88	1373
		6	T2u	333	347	1.043	88	1374
HCO	Formyl radical	1	A'	2716	2434	0.896	89	1375
		2	A'	1945	1868	0.961	89	1376
		3	A'	1126	1081	0.960	89	1377
ClNO	Nitrosyl chloride	1	A'	1912	1800	0.941	90	1378
		2	A'	583	596	1.022	90	1379
		3	A'	325	332	1.020	90	1380
C3H4	cyclopropene	1	A1	3348	3158	0.943	91	1381
		2	A1	3115	2909	0.934	91	1382
		3	A1	1691	1653	0.978	91	1383
		4	A1	1518	1483	0.977	91	1384
		5	A1	1185	1110	0.937	91	1385
		6	A1	929	905	0.975	91	1386
		7	A2	1020	996	0.977	91	1387
		8	A2	831	820	0.987	91	1388
		9	B1	3201	2995	0.936	91	1389
		10	B1	1107	1088	0.983	91	1390
		11	B1	585	569	0.973	91	1391
		12	B2	3304	3124	0.945	91	1392
		13	B2	1069	1043	0.975	91	1393
		14	B2	1032	1011	0.980	91	1394
		15	B2	800	769	0.961	91	1395
C3H3	Propargyl radical	1	A1	3556	3322	0.934	92	1396
		6	B1	732	687	0.938	92	1397
		7	B1	584	490	0.838	92	1398
CS	carbon monosulfide	1	Σ	1296	1285	0.992	93	1399
HO2	Hydroperoxy radical	1	A'	3682	3436	0.933	94	1400
		2	A'	1456	1392	0.956	94	1401
		3	A'	1227	1098	0.894	94	1402
CH	Methylidyne	1	Σ	2935	2861	0.975	95	1403
		1	Σ	3234	2861	0.885	95	1404
		1	Σ	2935	3145	1.071	95	1405
		1	Σ	3234	3145	0.973	95	1406
		1	Σ	2935	2931	0.998	95	1407
		1	Σ	3234	2931	0.906	95	1408
OH	Hydroxyl radical	1	Σ	3794	3738	0.985	96	1409
NF2	Difluoroamino radical	1	A1	1127	1075	0.954	97	1410
		2	A1	586	573	0.978	97	1411
		3	B2	984	942	0.958	97	1412
CF	Fluoromethylidyne	1	Σ	1327	1308	0.986	98	1413
CCl	carbon monochloride	1	Σ	899	877	0.975	99	1414
SiH2Cl2	dichlorosilane	1	A1	2337	2224	0.952	100	1415
		2	A1	971	954	0.983	100	1416
		3	A1	533	527	0.988	100	1417
		4	A1	188	188	0.999	100	1418
		5	A2	729	710	0.974	100	1419
		6	B1	2354	2237	0.950	100	1420
		7	B1	604	602	0.997	100	1421
		8	B2	902	876	0.971	100	1422
		9	B2	601	590	0.981	100	1423
C4H6	Methylenecyclopropane	1	A1	3189	3010	0.944	101	1424
		2	A1	3173	3002	0.946	101	1425
		3	A1	1855	1743	0.939	101	1426
		4	A1	1488	1437	0.966	101	1427
		5	A1	1443	1410	0.977	101	1428
		6	A1	1082	1036	0.958	101	1429
		7	A1	1037	1002	0.966	101	1430
		8	A1	757	723	0.955	101	1431
		9	A2	3266	3051	0.934	101	1432
		10	A2	1169	1144	0.979	101	1433
		11	A2	957	937	0.979	101	1434
		12	A2	613	616	1.005	101	1435
		13	B1	3278	3071	0.937	101	1436
		14	B1	1094	1072	0.980	101	1437
		15	B1	907	889	0.980	101	1438
		16	B1	755	748	0.990	101	1439
		17	B1	280	360	1.287	101	1440
		18	B2	3293	3086	0.937	101	1441
		19	B2	3170	2999	0.946	101	1442
		20	B2	1443	1353	0.938	101	1443
		21	B2	1150	1174	1.021	101	1444
		22	B2	1065	1125	1.057	101	1445
		23	B2	922	792	0.859	101	1446
		24	B2	348	290	0.832	101	1447
HCP	HCP	1	Σ	3373	3217	0.954	102	1448
		2	Σ	1234	1278	1.036	102	1449
		3	Π	686	674	0.982	102	1450
SO2	Sulfur dioxide	1	A1	1052	1151	1.094	103	1451
		2	A1	484	518	1.069	103	1452
		3	B2	1261	1362	1.080	103	1453
SO3	Sulfur trioxide	1	A1'	1007	1065	1.058	104	1454
		2	A2"	465	498	1.071	104	1455
		3	E'	1375	1391	1.012	104	1456
		4	E'	489	530	1.084	104	1457
AlCl3	Aluminum trichloride	1	A1'	387	375	0.969	105	1458
		2	A2"	211	183	0.865	105	1459
		3	E'	632	595	0.941	105	1460
		4	E'	148	150	1.013	105	1461
SiO2	silicon dioxide	2	Σu	1402	1416	1.010	106	1462
		3	Πu	277	273	0.982	106	1463
BF3	Borane, trifluoro-	1	A1'	869	888	1.021	107	1464
		2	A2"	712	691	0.970	107	1465
		3	E'	1471	1449	0.985	107	1466
		4	E'	483	480	0.994	107	1467
HCl	Hydrogen chloride	1	Σ	3083	2991	0.970	108	1468
HF	Hydrogen fluoride	1	Σ	4172	4138	0.992	109	1469
NH3	Ammonia	1	A1	3490	3337	0.956	110	1470
		2	A1	1161	950	0.819	110	1471
		3	E	3634	3444	0.948	110	1472
		4	E	1690	1627	0.963	110	1473
HNO3	Nitric acid	1	A'	3752	3550	0.946	111	1474
		2	A'	1912	1708	0.893	111	1475
		3	A'	1359	1331	0.979	111	1476
		4	A'	1352	1325	0.980	111	1477
		5	A'	908	879	0.968	111	1478
		6	A'	667	647	0.970	111	1479
		7	A'	589	579	0.983	111	1480
		8	A"	775	762	0.983	111	1481
		9	A"	492	456	0.927	111	1482
PCl3	Phosphorus trichloride	1	A1	521	504	0.968	112	1483
		2	A1	259	252	0.972	112	1484
		3	E	511	482	0.943	112	1485
		4	E	187	198	1.058	112	1486
H2O2	Hydrogen peroxide	1	A	3813	3599	0.944	113	1487
		2	A	1443	1402	0.972	113	1488
		3	A	920	877	0.953	113	1489
		4	A	339	371	1.095	113	1490
		5	B	3810	3608	0.947	113	1491
		6	B	1307	1266	0.969	113	1492
N2	Nitrogen diatomic	1	Σg	2176	2359	1.084	114	1493
H2O	Water	1	A1	3855	3657	0.949	115	1494
		2	A1	1679	1595	0.950	115	1495
		3	B2	3975	3756	0.945	115	1496
F2	Fluorine diatomic	1	Σg	933	917	0.983	116	1497
Cl2	Chlorine diatomic	1	Σg	547	560	1.023	117	1498
H2S	Hydrogen sulfide	1	A1	2799	2615	0.934	118	1499
		2	A1	1215	1183	0.974	118	1500
		3	B2	2825	2626	0.929	118	1501
F2O	Difluorine monoxide	1	A1	925	928	1.004	119	1502
		2	A1	464	461	0.993	119	1503
		3	B2	849	831	0.979	119	1504
NF3	Nitrogen trifluoride	1	A1	1044	1032	0.988	120	1505
		2	A1	656	647	0.986	120	1506
		3	E	916	907	0.990	120	1507
		4	E	497	492	0.990	120	1508
PF3	Phosphorus trifluoride	1	A1	886	892	1.006	121	1509
		2	A1	455	487	1.070	121	1510
		3	E	870	860	0.988	121	1511
		4	E	325	344	1.060	121	1512
AlF3	Aluminum trifluoride	1	A1'	674	690	1.023	122	1513
		2	A2"	295	297	1.005	122	1514
		3	E'	949	935	0.986	122	1515
		4	E'	236	263	1.114	122	1516
AlH3	aluminum trihydride	1	A1'	1963	1900	0.968	123	1517
		2	A2"	737	698	0.946	123	1518
		3	E'	1968	1883	0.957	123	1519
		4	E'	813	783	0.964	123	1520
FNO	Nitrosyl fluoride	1	A'	1879	1844	0.982	124	1521
		2	A'	767	766	0.999	124	1522
		3	A'	489	520	1.062	124	1523
ClF	Chlorine monofluoride	1	Σ	759	783	1.032	125	1524
ClF3	Chlorine trifluoride	1	A1	722	752	1.042	126	1525
		2	A1	514	529	1.029	126	1526
		3	A1	305	328	1.075	126	1527
		4	B1	316	328	1.040	126	1528
		5	B2	762	702	0.921	126	1529
		6	B2	401	442	1.103	126	1530
HOCl	hypochlorous acid	1	A'	3786	3609	0.953	127	1531
		2	A'	1247	1239	0.993	127	1532
		3	A'	734	724	0.987	127	1533
Cl2O	Dichlorine monoxide	1	A1	620	639	1.031	128	1534
		2	A1	295	296	1.004	128	1535
		3	B2	688	686	0.997	128	1536
PH3	Phosphine	1	A1	2488	2323	0.934	129	1537
		2	A1	1039	992	0.955	129	1538
		3	E	2506	2328	0.929	129	1539
		4	E	1163	1118	0.961	129	1540
SiH4	Silane	1	A1	2295	2187	0.953	130	1541
		2	E	1002	975	0.974	130	1542
		3	T2	2306	2191	0.950	130	1543
		4	T2	946	914	0.966	130	1544
N2O	Nitrous oxide	1	Σ	2266	2224	0.981	131	1545
		2	Σ	1296	1285	0.991	131	1546
		3	Π	580	589	1.016	131	1547
SiHCl3	Trichlorosilane	1	A1	2370	2261	0.954	132	1548
		2	A1	498	499	1.002	132	1549
		3	A1	250	254	1.014	132	1550
		4	E	818	811	0.991	132	1551
		5	E	615	600	0.976	132	1552
		6	E	174	176	1.009	132	1553
OClO	Chlorine dioxide	1	A1	951	946	0.994	133	1554
		2	A1	417	448	1.073	133	1555
		3	B2	1044	1110	1.063	133	1556
SiO	Silicon monoxide	1	Σ	1135	1242	1.094	134	1557
BCl3	Borane, trichloro-	1	A1'	489	471	0.963	135	1558
		2	A2"	469	460	0.981	135	1559
		3	E'	1009	956	0.948	135	1560
		4	E'	262	243	0.928	135	1561
BHCl2	Borane, dichloro-	1	A1	2753	2617	0.951	136	1562
		2	A1	763	740	0.970	136	1563
		4	B1	813	784	0.964	136	1564
		5	B2	1135	1089	0.959	136	1565
		6	B2	941	892	0.948	136	1566
SiF	silicon monofluoride	1	Σ	848	857	1.011	137	1567
SiN	Silicon nitride	1	Σ	1403	1151	0.821	138	1568
C2	Carbon diatomic	1	Σg	1876	1855	0.989	139	1569
		1	Σg	1651	1855	1.124	139	1570
P2	Phosphorus diatomic	1	Σg	710	781	1.100	140	1571
P4	Phosphorus tetramer	1	A1	607	601	0.989	141	1572
		2	E	353	361	1.021	141	1573
		3	T2	451	467	1.035	141	1574
BS	boron sulfide	1	Σ	1209	1180	0.976	142	1575
AlS	Aluminum sulfide	1	Σ	696	617	0.887	143	1576
CP	Carbon monophosphide	1	Σ	1200	1240	1.033	144	1577
SiS	silicon monosulfide	1	Σ	744	750	1.008	145	1578
BO	boron monoxide	1	Σ	1904	1885	0.990	146	1579
Si2	Silicon diatomic	1	Σg	550	511	0.929	147	1580
		1	Σg	600	511	0.851	147	1581
BH3	boron trihydride	2	A2"	1174	1148	0.978	148	1582
		3	E'	2750	2602	0.946	148	1583
		4	E'	1230	1197	0.973	148	1584
ClNO2	Nitryl chloride	1	A1	1341	1267	0.945	149	1585
		2	A1	778	793	1.020	149	1586
		3	A1	312	364	1.166	149	1587
		4	B1	648	652	1.006	149	1588
		5	B2	1993	1684	0.845	149	1589
		6	B2	389	408	1.048	149	1590
HCF	Fluoromethylene	1	A'	2862	2643	0.923	150	1591
		1	A'	3223	2643	0.820	150	1592
		2	A'	1461	1403	0.961	150	1593
		2	A'	1290	1403	1.088	150	1594
		3	A'	1249	1189	0.952	150	1595
		3	A'	1150	1189	1.034	150	1596
H2S2	HSSH	1	A	2752	2556	0.929	151	1597
		2	A	905	882	0.975	151	1598
		3	A	525	515	0.980	151	1599
		4	A	429	417	0.973	151	1600
		5	B	2755	2559	0.929	151	1601
		6	B	906	878	0.969	151	1602
SiH3Cl	chlorosilane	1	A1	2313	2201	0.952	152	1603
		2	A1	980	949	0.968	152	1604
		3	A1	557	551	0.989	152	1605
		4	E	2327	2195	0.943	152	1606
		5	E	977	954	0.976	152	1607
		6	E	676	664	0.983	152	1608
AlFCl2	Aluminum dichloride fluoride	1	A1	881	850	0.965	153	1609
		2	A1	438	450	1.027	153	1610
		3	A1	153	150	0.978	153	1611
		4	B1	240	220	0.917	153	1612
		5	B2	644	610	0.948	153	1613
		6	B2	202	200	0.992	153	1614
SiH3F	monofluorosilane	1	A1	2319	2206	0.951	154	1615
		2	A1	1034	990	0.957	154	1616
		3	A1	867	872	1.006	154	1617
		4	E	2329	2196	0.943	154	1618
		5	E	980	956	0.975	154	1619
		6	E	739	728	0.985	154	1620
SiCl2	Dichlorosilylene	1	A1	528	522	0.989	155	1621
		2	A1	200	201	1.003	155	1622
		3	B2	527	509	0.967	155	1623
AlCl	Aluminum monochloride	1	Σ	478	482	1.007	156	1624
AlF	Aluminum monofluoride	1	Σ	794	802	1.010	157	1625
BHF2	Difluoroborane	1	A1	2782	2621	0.942	158	1626
		2	A1	1148	1164	1.014	158	1627
		3	A1	539	542	1.005	158	1628
		4	B1	965	924	0.957	158	1629
		5	B2	1434	1402	0.977	158	1630
PH2	Phosphino radical	1	A1	2468	2310	0.936	159	1631
		2	A1	1148	1102	0.960	159	1632
SiH3	silyl	1	A1	2270	2136	0.941	160	1633
		2	A1	800	728	0.910	160	1634
		3	E	2305	2185	0.948	160	1635
		4	E	960	922	0.961	160	1636
BH	Boron monohydride	1	Σ	2426	2367	0.976	161	1637
B2O2	Diboron dioxide	1	Σg	2047	2060	1.006	162	1638
		2	Σg	621	585	0.942	162	1639
		3	Σu	1870	1898	1.015	162	1640
		4	Πg	511	410	0.802	162	1641
		5	Πu	219	213	0.974	162	1642
NH2	Amino radical	1	A1	3418	3219	0.942	163	1643
		2	A1	1570	1497	0.954	163	1644
		3	B2	3525	3301	0.936	163	1645
NH	Imidogen	1	Σ	3343	3283	0.982	164	1646
		1	Σ	3387	3283	0.969	164	1647
		1	Σ	3343	3314	0.991	164	1648
		1	Σ	3387	3314	0.978	164	1649
SiH	Silylidyne	1	Σ	2092	2043	0.977	165	1650
N2F2	Dinitrogen difluoride, (E)-	1	Ag	1480	1523	1.029	166	1651
		2	Ag	1044	1018	0.975	166	1652
		3	Ag	610	603	0.989	166	1653
		4	Au	367	364	0.991	166	1654
		5	Bu	1013	991	0.978	166	1655
		6	Bu	426	423	0.994	166	1656
AlF2Cl	Aluminum chloride difluoride	1	A1	823	820	0.996	167	1657
		2	A1	507	500	0.987	167	1658
		3	A1	227	250	1.100	167	1659
		4	B1	268	260	0.971	167	1660
		5	B2	941	900	0.957	167	1661
		6	B2	186	200	1.076	167	1662
HPO	HPO	1	A'	2205	2095	0.950	168	1663
		2	A'	1095	1188	1.085	168	1664
		3	A'	1011	986	0.975	168	1665
SiH2	silicon dihydride	1	A1	2124	1996	0.940	169	1666
		1	A1	2263	1996	0.882	169	1667
		2	A1	1053	999	0.948	169	1668
		2	A1	911	999	1.097	169	1669
		3	B2	2122	1993	0.939	169	1670
		3	B2	2321	1993	0.859	169	1671
SO	Sulfur monoxide	1	Σ	1076	1151	1.070	170	1672
		1	Σ	929	1151	1.239	170	1673
SH	Mercapto radical	1	Σ	2778	2696	0.971	171	1674
SiCl	Clorosilylidyne	1	Σ	533	536	1.005	172	1675
NF	nitrogen fluoride	1	Σ	1175	1141	0.971	173	1676
		1	Σ	1256	1141	0.909	173	1677
PH	phosphorus monohydride	1	Σ	2431	2364	0.972	174	1678
		1	Σ	2459	2364	0.961	174	1679
		1	Σ	2431	2415	0.993	174	1680
		1	Σ	2459	2415	0.982	174	1681
		1	Σ	2431	2403	0.989	174	1682
		1	Σ	2459	2403	0.977	174	1683
AlH	aluminum monohydride	1	Σ	1709	1682	0.984	175	1684
HOF	Hypofluorous acid	1	A'	3788	3537	0.934	176	1685
		2	A'	1389	1393	1.003	176	1686
		3	A'	946	886	0.937	176	1687
HNO	Nitrosyl hydride	1	A'	2965	2684	0.905	177	1688
		2	A'	1585	1565	0.988	177	1689
		3	A'	1499	1501	1.001	177	1690
BH2	boron dihydride	2	A1	1051	954	0.907	178	1691
AlH2	aluminum dihydride	1	A1	1887	1770	0.938	179	1692
		2	A1	789	760	0.963	179	1693
		3	B2	1916	1807	0.943	179	1694
HBS	hydrogen boron sulfide	1	Σ	2866	2736	0.954	180	1695
		2	Σ	1204	1172	0.974	180	1696
ClO	Monochlorine monoxide	1	Σ	846	854	1.009	181	1697
SCl	sulfur monochloride	1	Σ	567	575	1.013	182	1698
PF	phosphorus monofluoride	1	Σ	840	847	1.007	183	1699
		1	Σ	858	847	0.986	183	1700
SF	Monosulfur monofluoride	1	Σ	826	838	1.014	184	1701
PCl	phosphorus chloride	1	Σ	543	577	1.063	185	1702
		1	Σ	574	577	1.005	185	1703
PN	Phosphorus mononitride	1	Σ	1123	1337	1.191	186	1704
BCl	boron monochloride	1	Σ	869	840	0.967	187	1705
HBO	Boron hydride oxide	1	Σ	2937	2850	0.971	188	1706
		2	Σ	1801	1826	1.014	188	1707
		3	Π	802	756	0.943	188	1708
SSO	Disulfur monoxide	1	A'	1116	1166	1.045	189	1709
		2	A'	661	679	1.027	189	1710
		3	A'	360	380	1.056	189	1711
S2	Sulfur diatomic	1	Σg	693	726	1.047	190	1712
		1	Σg	654	726	1.110	190	1713
ClS2	Sulfur chloride	1	A'	676	662	0.979	191	1714
		2	A'	427	450	1.053	191	1715
		3	A'	209	196	0.938	191	1716

How do we calculate the scaling factor?