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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/6-311G*

Scale factor	How many		Source
	Molecules	Vibrations
0.957 ± 0.070	213	1598	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	2935	2782	0.948	1	1
		2	A1	1815	1746	0.962	1	2
		3	A1	1561	1500	0.961	1	3
		4	B1	1194	1167	0.978	1	4
		5	B2	3000	2843	0.948	1	5
		6	B2	1289	1249	0.969	1	6
HCOOH	Formic acid	1	A'	3783	3570	0.944	2	7
		2	A'	3103	2943	0.948	2	8
		3	A'	1859	1770	0.952	2	9
		4	A'	1437	1387	0.965	2	10
		5	A'	1354	1229	0.908	2	11
		6	A'	1170	1105	0.944	2	12
		7	A'	642	625	0.973	2	13
		8	A"	1069	1033	0.966	2	14
		9	A"	712	638	0.895	2	15
CH3COOH	Acetic acid	1	A'	3799	3583	0.943	3	16
		2	A'	3181	3051	0.959	3	17
		3	A'	3068	2944	0.960	3	18
		4	A'	1871	1788	0.955	3	19
		5	A'	1506	1430	0.949	3	20
		6	A'	1455	1382	0.950	3	21
		7	A'	1388	1264	0.911	3	22
		8	A'	1263	1182	0.936	3	23
		9	A'	1028	989	0.962	3	24
		10	A'	884	847	0.958	3	25
		11	A'	598	657	1.099	3	26
		12	A'	427			3	27
		13	A"	3139	2996	0.954	3	28
		14	A"	1505	1430	0.950	3	29
		15	A"	1093	1048	0.959	3	30
		16	A"	691	642	0.929	3	31
		17	A"	555	534	0.962	3	32
		18	A"	78	93	1.190	3	33
CH3OH	Methyl alcohol	1	A'	3855	3681	0.955	4	34
		2	A'	3137	3000	0.956	4	35
		3	A'	3003	2844	0.947	4	36
		4	A'	1544	1477	0.957	4	37
		5	A'	1520	1455	0.957	4	38
		6	A'	1426	1345	0.943	4	39
		7	A'	1106	1060	0.958	4	40
		8	A'	1094	1033	0.944	4	41
		9	A"	3056	2960	0.969	4	42
		10	A"	1528	1477	0.966	4	43
		11	A"	1194	1165	0.976	4	44
		12	A"	361	200	0.554	4	45
CH3COCH3	Acetone	1	A	3159	3019	0.956	5	46
		2	A	3106	2937	0.946	5	47
		3	A	3046	1731	0.568	5	48
		4	A	1820	1435	0.788	5	49
		5	A	1504	1364	0.907	5	50
		6	A	1494	1066	0.713	5	51
		7	A	1425	777	0.545	5	52
		8	A	1105	385	0.348	5	53
		9	A	906	2963	3.270	5	54
		10	A	804	1426	1.774	5	55
		11	A	381	877	2.300	5	56
		12	A	14	77	5.368	5	57
		13	B	3158	2972	0.941	5	58
		14	B	3113	1454	0.467	5	59
		15	B	3040	1091	0.359	5	60
		16	B	1516	484	0.319	5	61
		17	B	1496	125	0.084	5	62
		18	B	1431	3019	2.110	5	63
		19	B	1266	2937	2.320	5	64
		20	B	1141	1410	1.235	5	65
		21	B	913	1364	1.494	5	66
		22	B	541	1216	2.248	5	67
		23	B	491	891	1.816	5	68
		24	B	141	530	3.750	5	69
CHCl3	Chloroform	1	A1	3194	3034	0.950	6	70
		2	A1	690	680	0.985	6	71
		3	A1	381	366	0.960	6	72
		4	E	1303	1220	0.936	6	73
		5	E	811	774	0.954	6	74
		6	E	276	260	0.942	6	75
CH4	Methane	1	A1	3033	2917	0.962	7	76
		2	E	1586	1534	0.967	7	77
		3	T2	3152	3019	0.958	7	78
		4	T2	1378	1306	0.948	7	79
C2H6	Ethane	1	A1g	3040	2896	0.953	8	80
		2	A1g	1462	1388	0.949	8	81
		3	A1g	1027	995	0.969	8	82
		4	A1u	316	289	0.915	8	83
		5	A2u	3037	2915	0.960	8	84
		6	A2u	1439	1370	0.952	8	85
		7	Eg	3097	2969	0.959	8	86
		8	Eg	1532	1468	0.958	8	87
		9	Eg	1244	1190	0.956	8	88
		10	Eu	3119	2974	0.953	8	89
		11	Eu	1536	1460	0.951	8	90
		12	Eu	831	822	0.989	8	91
C2H4	Ethylene	1	Ag	3155	3026	0.959	9	92
		2	Ag	1693	1623	0.958	9	93
		3	Ag	1381	1342	0.972	9	94
		4	Au	1050	1023	0.974	9	95
		5	B1u	3136	2989	0.953	9	96
		6	B1u	1489	1444	0.969	9	97
		7	B2g	916	940	1.025	9	98
		8	B2u	3242	3105	0.958	9	99
		9	B2u	840	826	0.983	9	100
		10	B3g	3216	3086	0.959	9	101
		11	B3g	1251	1217	0.973	9	102
		12	B3u	962	949	0.987	9	103
C2H2	Acetylene	1	Σg	3508	3374	0.962	10	104
		2	Σg	2016	1974	0.979	10	105
		3	Σu	3409	3289	0.965	10	106
		4	Πg	426	612	1.438	10	107
		5	Πu	744	730	0.981	10	108
CH3Cl	Methyl chloride	1	A1	3083	2966	0.962	11	109
		2	A1	1443	1355	0.939	11	110
		3	A1	758	732	0.965	11	111
		4	E	3183	3042	0.956	11	112
		5	E	1509	1455	0.964	11	113
		6	E	1067	1015	0.951	11	114
CH3NH2	methyl amine	1	A'	3520	3361	0.955	12	115
		2	A'	3080	2961	0.961	12	116
		3	A'	2988	2820	0.944	12	117
		4	A'	1752	1623	0.927	12	118
		5	A'	1529	1473	0.963	12	119
		6	A'	1492	1430	0.958	12	120
		7	A'	1212	1130	0.932	12	121
		8	A'	1086	1044	0.961	12	122
		9	A'	920	780	0.848	12	123
		10	A"	3602	3427	0.952	12	124
		11	A"	3119	2985	0.957	12	125
		12	A"	1548	1485	0.960	12	126
		13	A"	1393	1335	0.959	12	127
		14	A"	994	1195	1.203	12	128
		15	A"	335	268	0.799	12	129
HCN	Hydrogen cyanide	1	Σ	3452	3312	0.960	13	130
		2	Σ	2148	2089	0.972	13	131
		3	Π	741	712	0.961	13	132
CH3SH	Methanethiol	1	A'	3152	3000	0.952	14	133
		2	A'	3063	2931	0.957	14	134
		3	A'	2615	2597	0.993	14	135
		4	A'	1517	1475	0.973	14	136
		5	A'	1424	1335	0.938	14	137
		6	A'	1132	1074	0.949	14	138
		7	A'	818	803	0.981	14	139
		8	A'	737	708	0.960	14	140
		9	A"	3151	3000	0.952	14	141
		10	A"	1505	1430	0.950	14	142
		11	A"	1014	976	0.962	14	143
C3H8	Propane	1	A1	3108	2977	0.958	15	144
		2	A1	3035	2962	0.976	15	145
		3	A1	3031	2887	0.952	15	146
		4	A1	1544	1476	0.956	15	147
		5	A1	1523	1462	0.960	15	148
		6	A1	1456	1392	0.956	15	149
		7	A1	1200	1158	0.965	15	150
		8	A1	896	869	0.970	15	151
		9	A1	375	369	0.985	15	152
		10	A2	3096	2967	0.958	15	153
		11	A2	1520	1451	0.955	15	154
		12	A2	1339	1278	0.954	15	155
		13	A2	923	940	1.018	15	156
		14	A2	221	216	0.976	15	157
		15	B1	3108	2973	0.957	15	158
		16	B1	3064	2968	0.969	15	159
		17	B1	1539	1472	0.956	15	160
		18	B1	1242	1192	0.960	15	161
		19	B1	755	748	0.991	15	162
		20	B1	282	268	0.951	15	163
		21	B2	3105	2968	0.956	15	164
		22	B2	3028	2887	0.953	15	165
		23	B2	1526	1464	0.959	15	166
		24	B2	1444	1378	0.954	15	167
		25	B2	1394	1338	0.960	15	168
		26	B2	1089	1054	0.968	15	169
		27	B2	942	922	0.979	15	170
CH3CCH	propyne	1	A1	3464	3334	0.963	16	171
		2	A1	3051	2918	0.956	16	172
		3	A1	2204	2124	0.964	16	173
		4	A1	1449	1382	0.954	16	174
		5	A1	944	931	0.986	16	175
		6	E	3124	3008	0.963	16	176
		7	E	1513	1452	0.959	16	177
		8	E	1062	1053	0.991	16	178
		9	E	555	633	1.140	16	179
		10	E	267	328	1.230	16	180
CH3CH2Cl	Ethyl chloride	1	A'	3122	2967	0.950	17	181
		2	A'	3096	2946	0.951	17	182
		3	A'	3046	2881	0.946	17	183
		4	A'	1529	1463	0.957	17	184
		5	A'	1520	1448	0.953	17	185
		6	A'	1454	1385	0.953	17	186
		7	A'	1373	1289	0.939	17	187
		8	A'	1116	1081	0.969	17	188
		9	A'	1013	974	0.962	17	189
		10	A'	702	677	0.965	17	190
		11	A'	340	336	0.989	17	191
		12	A"	3160	3014	0.954	17	192
		13	A"	3132	2986	0.953	17	193
		14	A"	1516	1448	0.955	17	194
		15	A"	1307	1251	0.957	17	195
		16	A"	1121	974	0.869	17	196
		17	A"	802	786	0.979	17	197
		18	A"	279	251	0.900	17	198
CH2CHCl	Ethene, chloro-	1	A'	3259	3121	0.958	18	199
		2	A'	3222	3086	0.958	18	200
		3	A'	3162	3030	0.958	18	201
		4	A'	1679	1608	0.958	18	202
		5	A'	1426	1368	0.959	18	203
		6	A'	1329	1279	0.963	18	204
		7	A'	1067	1030	0.966	18	205
		8	A'	740	720	0.973	18	206
		9	A'	403	395	0.980	18	207
		10	A"	970	941	0.970	18	208
		11	A"	894	896	1.002	18	209
		12	A"	624	620	0.994	18	210
CH2CHF	Ethene, fluoro-	1	A'	3278	3115	0.950	19	211
		2	A'	3219	3080	0.957	19	212
		3	A'	3176	3052	0.961	19	213
		4	A'	1729	1654	0.957	19	214
		5	A'	1437	1380	0.960	19	215
		6	A'	1341	1306	0.974	19	216
		7	A'	1194	1156	0.968	19	217
		8	A'	956	929	0.972	19	218
		9	A'	486	483	0.993	19	219
		10	A"	960	940	0.979	19	220
		11	A"	861	863	1.003	19	221
		12	A"	729	711	0.975	19	222
CH3CH2NH2	Ethylamine	1	A'	3503	3345	0.955	20	223
		2	A'	3100	2985	0.963	20	224
		3	A'	3048	2840	0.932	20	225
		4	A'	3023	2860	0.946	20	226
		5	A'	1747	1622	0.928	20	227
		6	A'	1536	1487	0.968	20	228
		7	A'	1517	1465	0.966	20	229
		8	A'	1443	1378	0.955	20	230
		9	A'	1408	1397	0.992	20	231
		10	A'	1187	1016	0.856	20	232
		11	A'	1101	1086	0.987	20	233
		12	A'	945	892	0.944	20	234
		13	A'	897	773	0.861	20	235
		14	A'	408	403	0.989	20	236
		15	A"	3585	3412	0.952	20	237
		16	A"	3106	2924	0.941	20	238
		17	A"	3079	2906	0.944	20	239
		18	A"	1525	1455	0.954	20	240
		19	A"	1425	1238	0.869	20	241
		20	A"	1301	1293	0.994	20	242
		21	A"	1029	1117	1.085	20	243
		22	A"	783	816	1.042	20	244
		23	A"	314	259	0.825	20	245
		24	A"	256	218	0.850	20	246
CH3CN	Acetonitrile	1	A1	3070	2954	0.962	21	247
		2	A1	2342	2267	0.968	21	248
		3	A1	1450	1385	0.955	21	249
		4	A1	932	920	0.987	21	250
		5	E	3153	3009	0.954	21	251
		6	E	1510	1448	0.959	21	252
		7	E	1084	1041	0.960	21	253
		8	E	374	362	0.967	21	254
CH3CHO	Acetaldehyde	1	A'	3157	3014	0.955	22	255
		2	A'	3040	2923	0.961	22	256
		3	A'	2928	2716	0.928	22	257
		4	A'	1827	1743	0.954	22	258
		5	A'	1498	1433	0.957	22	259
		6	A'	1449	1395	0.963	22	260
		7	A'	1415	1352	0.955	22	261
		8	A'	1151	1114	0.968	22	262
		9	A'	906	867	0.957	22	263
		10	A'	514	509	0.991	22	264
		11	A"	3108	2964	0.954	22	265
		12	A"	1500	1431	0.954	22	266
		13	A"	1151	1102	0.957	22	267
		14	A"	787	764	0.971	22	268
		15	A"	150	150	1.002	22	269
CH3CH2SH	ethanethiol	1	A'	3120	2966	0.950	23	270
		2	A'	3069	2872	0.936	23	271
		3	A'	3045	2872	0.943	23	272
		4	A'	2612	2580	0.988	23	273
		5	A'	1534	1453	0.947	23	274
		6	A'	1522	1453	0.955	23	275
		7	A'	1452	1385	0.954	23	276
		8	A'	1357	1309	0.965	23	277
		9	A'	1138	1097	0.964	23	278
		10	A'	1021	978	0.958	23	279
		11	A'	885	870	0.983	23	280
		12	A'	701	660	0.942	23	281
		13	A'	313	332	1.061	23	282
		14	A"	3133	2966	0.947	23	283
		15	A"	3111	2930	0.942	23	284
		16	A"	1524	1453	0.954	23	285
		17	A"	1300	1269	0.976	23	286
		18	A"	1087	1049	0.965	23	287
		19	A"	807	745	0.923	23	288
CH2Cl2	Methylene chloride	1	A1	3138	2999	0.956	24	289
		2	A1	1494	1467	0.982	24	290
		3	A1	734	717	0.976	24	291
		4	A1	298	282	0.947	24	292
		5	A2	1235	1153	0.934	24	293
		6	B1	3213	3040	0.946	24	294
		7	B1	931	898	0.965	24	295
		8	B2	1364	1268	0.930	24	296
		9	B2	797	758	0.951	24	297
CH2F2	Methane, difluoro-	1	A1	3094	2948	0.953	25	298
		2	A1	1575	1508	0.958	25	299
		3	A1	1148	1111	0.968	25	300
		4	A1	539	529	0.980	25	301
		5	A2	1314	1262	0.960	25	302
		6	B1	3168	3014	0.951	25	303
		7	B1	1211	1178	0.973	25	304
		8	B2	1515	1435	0.947	25	305
		9	B2	1156	1090	0.943	25	306
HNCO	Isocyanic acid	1	A'	3727	3538	0.949	26	307
		2	A'	2341	2269	0.969	26	308
		3	A'	1328	1327	0.999	26	309
		4	A'	824	777	0.942	26	310
		5	A'	573	577	1.008	26	311
		6	A"	639	656	1.027	26	312
CS2	Carbon disulfide	1	Σg	678	658	0.970	27	313
		2	Σu	1558	1535	0.985	27	314
		3	Πu	379	397	1.049	27	315
CH3SCH3	Dimethyl sulfide	1	A1	3140	2998	0.955	28	316
		2	A1	3042	2930	0.963	28	317
		3	A1	1519	1444	0.951	28	318
		4	A1	1430	1331	0.931	28	319
		5	A1	1087	973	0.895	28	320
		6	A1	722	695	0.963	28	321
		7	A1	278	282	1.016	28	322
		8	A2	3126	2952	0.944	28	323
		9	A2	1491	1420	0.952	28	324
		10	A2	990	919	0.929	28	325
		12	B1	3120	2970	0.952	28	326
		13	B1	1503	1439	0.957	28	327
		14	B1	1032	973	0.943	28	328
		15	B1	189	182	0.961	28	329
		16	B2	3141	2998	0.955	28	330
		17	B2	3044	2930	0.963	28	331
		18	B2	1509	1444	0.957	28	332
		19	B2	1405	1315	0.936	28	333
		20	B2	947	903	0.953	28	334
		21	B2	775	743	0.958	28	335
C3H6	Cyclopropane	1	A1'	3151	3038	0.964	29	336
		2	A1'	1556	1479	0.950	29	337
		3	A1'	1233	1188	0.963	29	338
		4	A1"	1178	1126	0.956	29	339
		5	A2'	1099	1070	0.974	29	340
		6	A2"	3241	3103	0.958	29	341
		7	A2"	865	854	0.988	29	342
		8	E'	3138	3025	0.964	29	343
		9	E'	1499	1438	0.959	29	344
		10	E'	1089	1029	0.945	29	345
		11	E'	906	866	0.956	29	346
		12	E"	3220	3082	0.957	29	347
		13	E"	1235	1188	0.962	29	348
		14	E"	761	739	0.971	29	349
C2H4O	Ethylene oxide	1	A1	3117	3006	0.964	30	350
		2	A1	1574	1498	0.952	30	351
		3	A1	1322	1271	0.962	30	352
		4	A1	1182	1120	0.948	30	353
		5	A1	914	877	0.959	30	354
		6	A2	3195	3063	0.959	30	355
		7	A2	1196	1300	1.087	30	356
		8	A2	1064	860	0.808	30	357
		9	B1	3209	3065	0.955	30	358
		10	B1	1191	1142	0.959	30	359
		11	B1	831	822	0.990	30	360
		12	B2	3108	3006	0.967	30	361
		13	B2	1530	1472	0.962	30	362
		14	B2	1161	1151	0.991	30	363
		15	B2	874	892	1.020	30	364
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3179	3035	0.955	31	365
		2	A1	1684	1627	0.966	31	366
		3	A1	1430	1400	0.979	31	367
		4	A1	615	603	0.980	31	368
		5	A1	311	299	0.960	31	369
		6	A2	698	686	0.982	31	370
		7	B1	879	875	0.996	31	371
		8	B1	464	460	0.991	31	372
		9	B2	3279	3130	0.955	31	373
		10	B2	1137	1095	0.963	31	374
		11	B2	826	800	0.969	31	375
		12	B2	383	372	0.971	31	376
CH3COCl	Acetyl Chloride	1	A'	3172	3027	0.954	32	377
		2	A'	3068	2948	0.961	32	378
		3	A'	1895	1818	0.959	32	379
		4	A'	1497	1415	0.945	32	380
		5	A'	1434	1368	0.954	32	381
		6	A'	1151	1108	0.963	32	382
		7	A'	989	956	0.967	32	383
		8	A'	625	604	0.966	32	384
		9	A'	460	445	0.968	32	385
		10	A'	349	348	0.996	32	386
		11	A"	3148	2990	0.950	32	387
		12	A"	1499	1431	0.954	32	388
		13	A"	1074	1032	0.961	32	389
		14	A"	527	518	0.983	32	390
		15	A"	156	166	1.063	32	391
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3206	3070	0.957	33	392
		2	A1	1807	1728	0.956	33	393
		3	A1	1435	1360	0.947	33	394
		4	A1	946	926	0.979	33	395
		5	A1	556	550	0.990	33	396
		6	A2	735	714	0.971	33	397
		7	B1	817	803	0.983	33	398
		8	B1	632	611	0.967	33	399
		9	B2	3312	3154	0.952	33	400
		10	B2	1367	1302	0.953	33	401
		11	B2	990	955	0.964	33	402
		12	B2	440	438	0.995	33	403
CCl2O	Phosgene	1	A1	1890	1827	0.967	34	404
		2	A1	583	567	0.972	34	405
		3	A1	315	285	0.906	34	406
		4	B1	594	580	0.976	34	407
		5	B2	884	849	0.960	34	408
		6	B2	459	440	0.958	34	409
CHF3	Methane, trifluoro-	1	A1	3190	3036	0.952	35	410
		2	A1	1169	1117	0.955	35	411
		3	A1	714	700	0.981	35	412
		4	E	1453	1372	0.944	35	413
		5	E	1217	1152	0.946	35	414
		6	E	520	507	0.976	35	415
N(CH3)3	Trimethylamine	1	A1	3079	2953	0.959	36	416
		2	A1	2948	2775	0.941	36	417
		3	A1	1535	1459	0.950	36	418
		4	A1	1517	1444	0.952	36	419
		5	A1	1235	1186	0.961	36	420
		6	A1	862	828	0.960	36	421
		7	A1	390	367	0.940	36	422
		8	A2	3118	2977	0.955	36	423
		9	A2	1517	1453	0.957	36	424
		10	A2	1080	1046	0.968	36	425
		11	A2	234	255	1.090	36	426
		12	E	3123	2981	0.954	36	427
		13	E	3074	2953	0.961	36	428
		14	E	2935	2776	0.946	36	429
		15	E	1539	1471	0.956	36	430
		16	E	1513	1444	0.954	36	431
		17	E	1477	1409	0.954	36	432
		18	E	1335	1275	0.955	36	433
		19	E	1138	1103	0.970	36	434
		20	E	1082	1043	0.964	36	435
		21	E	434	424	0.975	36	436
		22	E	284	281	0.989	36	437
CH3COOCH3	methyl acetate	1	A'	3178	3035	0.955	37	438
		2	A'	3176	3031	0.954	37	439
		3	A'	3067	2966	0.967	37	440
		4	A'	3065	2964	0.967	37	441
		5	A'	1850	1771	0.957	37	442
		6	A'	1534	1460	0.952	37	443
		7	A'	1509	1440	0.954	37	444
		8	A'	1504	1430	0.951	37	445
		9	A'	1437	1375	0.957	37	446
		10	A'	1314	1248	0.950	37	447
		11	A'	1238	1159	0.937	37	448
		12	A'	1112	1060	0.953	37	449
		13	A'	1010	980	0.971	37	450
		14	A'	882	844	0.957	37	451
		15	A'	657	639	0.972	37	452
		16	A'	431	429	0.994	37	453
		17	A'	296	303	1.022	37	454
		18	A"	3146	3005	0.955	37	455
		19	A"	3137	2994	0.954	37	456
		20	A"	1518	1460	0.962	37	457
		21	A"	1504	1430	0.951	37	458
		22	A"	1203	1187	0.987	37	459
		23	A"	1086	1036	0.954	37	460
		24	A"	612	607	0.992	37	461
		25	A"	183	187	1.020	37	462
		26	A"	160	136	0.850	37	463
		27	A"	58	110	1.902	37	464
CH3CH2CH2CH3	Butane	1	Ag	3106	2965	0.955	38	465
		1	A	3118	2965	0.951	38	466
		2	Ag	3032	2872	0.947	38	467
		2	A	3102	2872	0.926	38	468
		3	Ag	3020	2853	0.945	38	469
		3	A	3060	2853	0.932	38	470
		4	Ag	1534	1460	0.952	38	471
		4	A	3035	1460	0.481	38	472
		5	Ag	1522	1442	0.948	38	473
		5	A	3025	1442	0.477	38	474
		6	Ag	1449	1382	0.954	38	475
		6	A	1545	1382	0.895	38	476
		7	Ag	1431	1361	0.951	38	477
		7	A	1539	1361	0.884	38	478
		8	Ag	1190	1151	0.967	38	479
		8	A	1520	1151	0.757	38	480
		9	Ag	1098	1059	0.964	38	481
		9	A	1450	1059	0.730	38	482
		10	Ag	860	837	0.973	38	483
		10	A	1412	837	0.593	38	484
		11	Ag	433	425	0.981	38	485
		11	A	1336	425	0.318	38	486
		12	Au	3105	2968	0.956	38	487
		12	A	1223	2968	2.427	38	488
		13	Au	3068	2930	0.955	38	489
		13	A	1118	2930	2.622	38	490
		14	Au	1531	1461	0.954	38	491
		14	A	1011	1461	1.445	38	492
		15	Au	1316	1257	0.955	38	493
		15	A	850	1257	1.479	38	494
		16	Au	977	948	0.971	38	495
		16	A	810	948	1.171	38	496
		17	Au	734	731	0.996	38	497
		17	A	320	731	2.284	38	498
		18	Au	228	194	0.851	38	499
		18	A	283	194	0.686	38	500
		19	Au	118	102	0.867	38	501
		19	A	116	102	0.877	38	502
		20	Bg	3100	2965	0.956	38	503
		20	B	3109	2965	0.954	38	504
		21	Bg	3047	2912	0.956	38	505
		21	B	3103	2912	0.938	38	506
		22	Bg	1529	1460	0.955	38	507
		22	B	3066	1460	0.476	38	508
		23	Bg	1357	1300	0.958	38	509
		23	B	3031	1300	0.429	38	510
		24	Bg	1237	1180	0.954	38	511
		24	B	3023	1180	0.390	38	512
		25	Bg	822	803	0.977	38	513
		25	B	1539	803	0.522	38	514
		26	Bg	260	225	0.866	38	515
		26	B	1530	225	0.147	38	516
		27	Bu	3106	2968	0.955	38	517
		27	B	1519	2968	1.953	38	518
		28	Bu	3030	2870	0.947	38	519
		28	B	1452	2870	1.977	38	520
		29	Bu	3027	2853	0.943	38	521
		29	B	1399	2853	2.040	38	522
		30	Bu	1544	1461	0.946	38	523
		30	B	1314	1461	1.112	38	524
		31	Bu	1521	1461	0.960	38	525
		31	B	1176	1461	1.243	38	526
		32	Bu	1449	1379	0.951	38	527
		32	B	993	1379	1.389	38	528
		33	Bu	1343	1290	0.961	38	529
		33	B	980	1290	1.316	38	530
		34	Bu	1048	1009	0.963	38	531
		34	B	753	1009	1.339	38	532
		35	Bu	992	964	0.972	38	533
		35	B	446	964	2.161	38	534
		36	Bu	264	271	1.026	38	535
		36	B	214	271	1.268	38	536
CH2CHCHCH2	1,3-Butadiene	1	Ag	3234	3087	0.955	39	537
		2	Ag	3152	3003	0.953	39	538
		3	Ag	3139	2992	0.953	39	539
		4	Ag	1733	1630	0.941	39	540
		5	Ag	1491	1438	0.965	39	541
		6	Ag	1323	1280	0.967	39	542
		7	Ag	1241	1196	0.964	39	543
		8	Ag	904	894	0.989	39	544
		9	Ag	519	512	0.987	39	545
		10	Au	1029	1013	0.985	39	546
		11	Au	902	908	1.006	39	547
		12	Au	523	522	0.999	39	548
		13	Au	152	162	1.067	39	549
		14	Bg	979	976	0.997	39	550
		15	Bg	902	912	1.011	39	551
		16	Bg	760	770	1.013	39	552
		17	Bu	3234	3101	0.959	39	553
		18	Bu	3155	3055	0.968	39	554
		19	Bu	3143	2984	0.949	39	555
		20	Bu	1661	1596	0.961	39	556
		21	Bu	1426	1381	0.969	39	557
		22	Bu	1334	1294	0.970	39	558
		23	Bu	1014	990	0.976	39	559
		24	Bu	299	301	1.008	39	560
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3112	2957	0.950	40	561
		2	Ag	1518	1445	0.952	40	562
		3	Ag	1404	1304	0.929	40	563
		4	Ag	1097	1052	0.959	40	564
		5	Ag	809	754	0.932	40	565
		6	Ag	310	300	0.968	40	566
		7	Au	3190	3005	0.942	40	567
		8	Au	1200	1123	0.936	40	568
		9	Au	794	773	0.974	40	569
		10	Au	128	123	0.960	40	570
		11	Bg	3168	3005	0.948	40	571
		12	Bg	1337	1264	0.945	40	572
		13	Bg	1055	989	0.938	40	573
		14	Bu	3117	2983	0.957	40	574
		15	Bu	1518	1461	0.962	40	575
		16	Bu	1314	1232	0.938	40	576
		17	Bu	761	728	0.956	40	577
		18	Bu	222	222	1.001	40	578
C3H3N	acrylonitrile	1	A'	3261	3125	0.958	41	579
		2	A'	3201	3078	0.962	41	580
		3	A'	3164	3042	0.961	41	581
		4	A'	2322	2239	0.964	41	582
		5	A'	1689	1615	0.956	41	583
		6	A'	1459	1416	0.971	41	584
		7	A'	1332	1282	0.962	41	585
		8	A'	1122	1096	0.977	41	586
		9	A'	879	869	0.989	41	587
		10	A'	574	570	0.993	41	588
		11	A'	236	242	1.025	41	589
		12	A"	991	972	0.981	41	590
		13	A"	957	954	0.996	41	591
		14	A"	695	683	0.983	41	592
		15	A"	346	362	1.047	41	593
C3H6O	2-Propen-1-ol	1	A	3850	3675	0.955	42	594
		2	A	3230	3102	0.960	42	595
		3	A	3166	3022	0.955	42	596
		4	A	3141	2995	0.954	42	597
		5	A	3034	2934	0.967	42	598
		6	A	2993	2866	0.958	42	599
		7	A	1727	1654	0.957	42	600
		8	A	1550	1453	0.937	42	601
		9	A	1507	1414	0.938	42	602
		10	A	1450	1384	0.954	42	603
		11	A	1323	1320	0.998	42	604
		12	A	1306	1293	0.990	42	605
		13	A	1271	1191	0.937	42	606
		14	A	1183	1132	0.956	42	607
		15	A	1106	1110	1.004	42	608
		16	A	1015	1038	1.022	42	609
		17	A	982	995	1.014	42	610
		18	A	933	919	0.986	42	611
		19	A	922	885	0.960	42	612
		20	A	650	606	0.932	42	613
		21	A	453	554	1.224	42	614
		22	A	338	377	1.116	42	615
		23	A	265	277	1.045	42	616
		24	A	112	188	1.672	42	617
C2H2O2	Ethanedial	1	Ag	2994	2843	0.950	43	618
		2	Ag	1826	1745	0.956	43	619
		3	Ag	1395	1338	0.959	43	620
		4	Ag	1097	1065	0.971	43	621
		5	Ag	566	551	0.973	43	622
		6	Au	822	801	0.975	43	623
		7	Au	145	127	0.874	43	624
		8	Bg	1070	1048	0.979	43	625
		9	Bu	2989	2835	0.949	43	626
		10	Bu	1794	1732	0.966	43	627
		11	Bu	1352	1312	0.970	43	628
		12	Bu	338	339	1.001	43	629
CH3OCHO	methyl formate	1	A'	3184	3045	0.956	44	630
		2	A'	3087	2969	0.962	44	631
		3	A'	3069	2943	0.959	44	632
		4	A'	1834	1754	0.956	44	633
		5	A'	1532	1454	0.949	44	634
		6	A'	1504	1445	0.961	44	635
		7	A'	1421	1371	0.965	44	636
		8	A'	1266	1207	0.953	44	637
		9	A'	1217	1166	0.958	44	638
		10	A'	973	925	0.951	44	639
		11	A'	791	767	0.970	44	640
		12	A'	319	318	0.997	44	641
		13	A"	3150	3012	0.956	44	642
		14	A"	1520	1443	0.950	44	643
		15	A"	1204	1168	0.970	44	644
		16	A"	1051	1032	0.982	44	645
		17	A"	341	332	0.975	44	646
		18	A"	166	130	0.781	44	647
CH2CHCH3	Propene	1	A'	3227	3090	0.958	45	648
		2	A'	3148	3013	0.957	45	649
		3	A'	3136	2991	0.954	45	650
		4	A'	3114	2954	0.949	45	651
		5	A'	3031	2871	0.947	45	652
		6	A'	1723	1650	0.958	45	653
		7	A'	1526	1470	0.963	45	654
		8	A'	1474	1420	0.963	45	655
		9	A'	1440	1378	0.957	45	656
		10	A'	1336	1297	0.971	45	657
		11	A'	1209	1171	0.968	45	658
		12	A'	960	963	1.003	45	659
		13	A'	940	920	0.979	45	660
		14	A'	428	428	1.000	45	661
		15	A"	3091	2954	0.956	45	662
		16	A"	1511	1443	0.955	45	663
		17	A"	1084	1045	0.964	45	664
		18	A"	1012	991	0.980	45	665
		19	A"	906	912	1.006	45	666
		20	A"	582	578	0.994	45	667
		21	A"	186	174	0.934	45	668
CH3OCH3	Dimethyl ether	1	A1	3137	2996	0.955	46	669
		2	A1	2993	2817	0.941	46	670
		3	A1	1553	1464	0.942	46	671
		4	A1	1524	1452	0.953	46	672
		5	A1	1297	1244	0.959	46	673
		6	A1	981	928	0.946	46	674
		7	A1	434	418	0.963	46	675
		8	A2	3039	2952	0.971	46	676
		9	A2	1511	1464	0.969	46	677
		10	A2	1183	1150	0.972	46	678
		11	A2	207	203	0.979	46	679
		12	B1	3036	2925	0.964	46	680
		13	B1	1524	1464	0.961	46	681
		14	B1	1221	1179	0.966	46	682
		15	B1	270	242	0.898	46	683
		16	B2	3136	2996	0.955	46	684
		17	B2	2981	2817	0.945	46	685
		18	B2	1533	1464	0.955	46	686
		19	B2	1495	1452	0.972	46	687
		20	B2	1239	1227	0.990	46	688
		21	B2	1148	1102	0.960	46	689
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3140	2989	0.952	47	690
		2	A1	3123	2941	0.942	47	691
		3	A1	3028	2911	0.961	47	692
		4	A1	1736	1661	0.957	47	693
		5	A1	1531	1470	0.960	47	694
		6	A1	1468	1416	0.964	47	695
		7	A1	1441	1366	0.948	47	696
		8	A1	1097	1064	0.970	47	697
		9	A1	828	801	0.967	47	698
		10	A1	381	383	1.006	47	699
		11	A2	3080	2970	0.964	47	700
		12	A2	1500	1459	0.972	47	701
		13	A2	1030	1076	1.045	47	702
		14	A2	702			47	703
		15	A2	154	193	1.257	47	704
		16	B1	3083	2945	0.955	47	705
		17	B1	1519	1444	0.951	47	706
		18	B1	1118	1079	0.966	47	707
		19	B1	870	890	1.023	47	708
		20	B1	424	429	1.011	47	709
		21	B1	195	196	1.005	47	710
		22	B2	3222	3086	0.958	47	711
		23	B2	3121	2980	0.955	47	712
		24	B2	3024	2893	0.957	47	713
		25	B2	1517	1458	0.961	47	714
		26	B2	1450	1381	0.952	47	715
		27	B2	1323	1282	0.969	47	716
		28	B2	997	1043	1.046	47	717
		29	B2	981	974	0.993	47	718
		30	B2	439	430	0.980	47	719
CH3CH2CHO	Propanal	1	A'	3130	2981	0.952	48	720
		2	A'	3055	2904	0.951	48	721
		3	A'	3029	2895	0.956	48	722
		4	A'	2924	2809	0.961	48	723
		5	A'	1820	1743	0.958	48	724
		6	A'	1530	1460	0.954	48	725
		7	A'	1498	1416	0.945	48	726
		8	A'	1458	1390	0.954	48	727
		9	A'	1432	1376	0.961	48	728
		10	A'	1399	1335	0.954	48	729
		11	A'	1135	1093	0.963	48	730
		12	A'	1019	993	0.975	48	731
		13	A'	874	848	0.971	48	732
		14	A'	680	668	0.983	48	733
		15	A'	265	271	1.022	48	734
		16	A"	3135	2992	0.954	48	735
		17	A"	3060	2942	0.961	48	736
		18	A"	1526	1451	0.951	48	737
		19	A"	1304	1250	0.958	48	738
		20	A"	1167	1118	0.958	48	739
		21	A"	914	892	0.975	48	740
		22	A"	687	660	0.961	48	741
		23	A"	240	220	0.918	48	742
		24	A"	141	135	0.960	48	743
C4H9N	Pyrrolidine	1	A'	3546	3356	0.946	49	744
		2	A'	3124	2975	0.952	49	745
		3	A'	3091	2927	0.947	49	746
		4	A'	3073	2889	0.940	49	747
		5	A'	2954	2824	0.956	49	748
		6	A'	1565	1484	0.948	49	749
		7	A'	1541	1447	0.939	49	750
		8	A'	1428	1292	0.905	49	751
		9	A'	1351	1273	0.942	49	752
		10	A'	1276	1228	0.963	49	753
		11	A'	1257	1181	0.939	49	754
		12	A'	1096	974	0.889	49	755
		13	A'	1028	920	0.895	49	756
		14	A'	967	901	0.931	49	757
		15	A'	930	871	0.937	49	758
		16	A'	915	832	0.909	49	759
		17	A'	786	789	1.004	49	760
		18	A'	595	579	0.974	49	761
		19	A'	311	299	0.962	49	762
		20	A"	3104	2967	0.956	49	763
		21	A"	3086	2916	0.945	49	764
		22	A"	3062	2879	0.940	49	765
		23	A"	2951	2818	0.955	49	766
		24	A"	1547	1459	0.943	49	767
		25	A"	1520	1412	0.929	49	768
		26	A"	1474	1341	0.910	49	769
		27	A"	1354	1268	0.936	49	770
		28	A"	1323	1211	0.915	49	771
		29	A"	1274	1203	0.944	49	772
		30	A"	1224	1171	0.956	49	773
		31	A"	1157	1099	0.950	49	774
		32	A"	1126	1023	0.908	49	775
		33	A"	955	883	0.925	49	776
		34	A"	885	848	0.958	49	777
		35	A"	634	600	0.946	49	778
		36	A"	63	65	1.024	49	779
CO2	Carbon dioxide	1	Σg	1374	1333	0.970	50	780
		2	Σu	2431	2349	0.966	50	781
		3	Πu	675	667	0.988	50	782
C5H8	Cyclopentene	1	A'	3205	3066	0.957	51	783
		2	A'	3109	2958	0.951	51	784
		3	A'	3079	2916	0.947	51	785
		4	A'	3053	2902	0.951	51	786
		5	A'	3023	2852	0.943	51	787
		6	A'	1686	1616	0.958	51	788
		7	A'	1544	1467	0.950	51	789
		8	A'	1519	1449	0.954	51	790
		9	A'	1360	1302	0.957	51	791
		10	A'	1261	1284	1.018	51	792
		11	A'	1138	1213	1.065	51	793
		12	A'	1087	1048	0.964	51	794
		13	A'	991	964	0.972	51	795
		14	A'	929	962	1.036	51	796
		15	A'	842	904	1.074	51	797
		16	A'	714	692	0.969	51	798
		17	A'	605	603	0.997	51	799
		18	A'	171	254	1.485	51	800
		19	A"	3180	3039	0.956	51	801
		20	A"	3076	2967	0.964	51	802
		21	A"	3025	2927	0.968	51	803
		22	A"	1525	1467	0.962	51	804
		23	A"	1398	1432	1.024	51	805
		24	A"	1357	1356	0.999	51	806
		25	A"	1324	1302	0.983	51	807
		26	A"	1248	1297	1.039	51	808
		27	A"	1174	1207	1.028	51	809
		28	A"	1063	1113	1.047	51	810
		29	A"	947	1082	1.143	51	811
		30	A"	931	937	1.006	51	812
		31	A"	909	800	0.881	51	813
		32	A"	782	702	0.898	51	814
		33	A"	391	387	0.990	51	815
C2H5N	Aziridine	1	A'	3528	3338	0.946	52	816
		2	A'	3224	3079	0.955	52	817
		3	A'	3132	3015	0.963	52	818
		4	A'	1559	1482	0.951	52	819
		5	A'	1331	1237	0.929	52	820
		6	A'	1270	1211	0.954	52	821
		7	A'	1148	1090	0.950	52	822
		8	A'	1032	998	0.967	52	823
		9	A'	900	856	0.951	52	824
		10	A'	797	773	0.969	52	825
		11	A"	3211	3079	0.959	52	826
		12	A"	3124	3015	0.965	52	827
		13	A"	1523	1463	0.960	52	828
		14	A"	1312	1268	0.966	52	829
		15	A"	1179	1131	0.960	52	830
		16	A"	1130	1095	0.969	52	831
		17	A"	943	904	0.958	52	832
		18	A"	888	817	0.920	52	833
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3241	3077	0.950	53	834
		2	A1	1678	1587	0.946	53	835
		3	A1	1245	1179	0.947	53	836
		4	A1	734	711	0.969	53	837
		5	A1	174	173	0.996	53	838
		6	A2	895	876	0.979	53	839
		7	A2	409	406	0.993	53	840
		8	B1	717	697	0.972	53	841
		9	B2	3219	3072	0.954	53	842
		10	B2	1355	1303	0.962	53	843
		11	B2	886	857	0.967	53	844
		12	B2	581	571	0.984	53	845
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3237	3073	0.949	54	846
		2	Ag	1676	1578	0.942	54	847
		3	Ag	1331	1274	0.957	54	848
		4	Ag	882	846	0.959	54	849
		5	Ag	357	350	0.981	54	850
		6	Au	932	900	0.966	54	851
		7	Au	214	227	1.061	54	852
		8	Bg	761	763	1.002	54	853
		9	Bu	3232	3090	0.956	54	854
		10	Bu	1265	1200	0.949	54	855
		11	Bu	853	828	0.971	54	856
		12	Bu	243	250	1.030	54	857
C8H8	cubane	1	A1g	3143	2995	0.953	55	858
		2	A1g	1035	1002	0.968	55	859
		3	A2u	3106	2978	0.959	55	860
		4	A2u	1031	839	0.814	55	861
		5	Eg	1138	1083	0.952	55	862
		6	Eg	926	912	0.985	55	863
		7	Eu	1131	1151	1.018	55	864
		8	Eu	613	617	1.006	55	865
		9	T1g	1147	1130	0.985	55	866
		10	T1u	3124	2978	0.953	55	867
		11	T1u	1277	1230	0.963	55	868
		12	T1u	873	853	0.977	55	869
		13	T2g	3115	2970	0.953	55	870
		14	T2g	1219	1182	0.969	55	871
		15	T2g	845	821	0.972	55	872
		16	T2g	661	665	1.006	55	873
		17	T2u	1086	1036	0.954	55	874
		18	T2u	842	829	0.984	55	875
C4H4N2	Pyrazine	1	Ag	3201	3055	0.954	56	876
		2	Ag	1657	1580	0.953	56	877
		3	Ag	1266	1233	0.974	56	878
		4	Ag	1044	1016	0.973	56	879
		5	Ag	610	602	0.987	56	880
		6	Au	970	960	0.990	56	881
		7	Au	350	350	1.000	56	882
		8	B1g	942	927	0.985	56	883
		9	B1u	3180	3012	0.947	56	884
		10	B1u	1533	1483	0.968	56	885
		11	B1u	1173	1130	0.964	56	886
		12	B1u	1046	1018	0.974	56	887
		13	B2g	963	983	1.020	56	888
		14	B2g	762	756	0.993	56	889
		15	B2u	3196	3069	0.960	56	890
		16	B2u	1453	1411	0.971	56	891
		17	B2u	1124	1149	1.022	56	892
		18	B2u	1094	1063	0.971	56	893
		19	B3g	3180	3040	0.956	56	894
		20	B3g	1601	1525	0.953	56	895
		21	B3g	1381	1346	0.975	56	896
		22	B3g	719	704	0.979	56	897
		23	B3u	802	785	0.979	56	898
		24	B3u	426	418	0.981	56	899
N2H4	Hydrazine	1	A	3602	3398	0.943	57	900
		2	A	3499	3329	0.952	57	901
		3	A	1776	1642	0.925	57	902
		4	A	1397	1275	0.912	57	903
		5	A	1168	1076	0.921	57	904
		6	A	920	780	0.848	57	905
		7	A	448	377	0.842	57	906
		8	B	3607	3350	0.929	57	907
		9	B	3485	3314	0.951	57	908
		10	B	1760	1628	0.925	57	909
		11	B	1353	1275	0.942	57	910
		12	B	1090	966	0.886	57	911
CF2O	Carbonic difluoride	1	A1	2023	1928	0.953	58	912
		2	A1	990	965	0.975	58	913
		3	A1	592	584	0.987	58	914
		4	B1	794	774	0.975	58	915
		5	B2	1299	1249	0.962	58	916
		6	B2	634	626	0.988	58	917
C2N2	Cyanogen	1	Σg	2439	2330	0.955	59	918
		2	Σg	861	846	0.983	59	919
		3	Σu	2225	2158	0.970	59	920
		4	Πg	538	503	0.935	59	921
		5	Πu	248	234	0.943	59	922
CH2CCH2	allene	1	A1	3142	3015	0.960	60	923
		2	A1	1504	1443	0.960	60	924
		3	A1	1091	1073	0.983	60	925
		4	B1	881	865	0.982	60	926
		5	B2	3141	3007	0.957	60	927
		6	B2	2042	1957	0.958	60	928
		7	B2	1452	1398	0.963	60	929
		8	E	3224	3086	0.957	60	930
		9	E	1037	999	0.963	60	931
		10	E	861	841	0.976	60	932
		11	E	357	355	0.996	60	933
CH2CO	Ketene	1	A1	3200	3070	0.960	61	934
		2	A1	2221	2152	0.969	61	935
		3	A1	1441	1388	0.963	61	936
		4	A1	1167	1118	0.958	61	937
		5	B1	599	588	0.982	61	938
		6	B1	537	528	0.983	61	939
		7	B2	3302	3166	0.959	61	940
		8	B2	1027	977	0.951	61	941
		9	B2	452	433	0.958	61	942
OCS	Carbonyl sulfide	1	Σ	2121	2062	0.972	62	943
		2	Σ	874	859	0.983	62	944
		3	Π	519	520	1.002	62	945
CH3CCCH3	2-Butyne	1	A1'	3045	2916	0.958	63	946
		2	A1'	2356	2240	0.951	63	947
		3	A1'	1452	1380	0.951	63	948
		4	A1'	723	725	1.002	63	949
		6	A2"	3045	2938	0.965	63	950
		7	A2"	1448	1382	0.954	63	951
		8	A2"	1181	1152	0.975	63	952
		9	E'	3116	2973	0.954	63	953
		10	E'	1514	1456	0.962	63	954
		11	E'	1074	1054	0.982	63	955
		12	E'	198	213	1.078	63	956
		13	E"	3117	2966	0.952	63	957
		14	E"	1514	1448	0.956	63	958
		15	E"	1033	1029	0.996	63	959
		16	E"	240	371	1.548	63	960
C3H6O	Oxetane	1	A1	3089	2959	0.958	64	961
		2	A1	3047	2930	0.962	64	962
		3	A1	1581	1473	0.931	64	963
		4	A1	1528	1461	0.956	64	964
		5	A1	1414	1342	0.949	64	965
		6	A1	1074	1134	1.056	64	966
		7	A1	959	1018	1.062	64	967
		8	A1	832	908	1.091	64	968
		9	A2	3089	3000	0.971	64	969
		10	A2	1256	1283	1.021	64	970
		11	A2	1188	1185	0.998	64	971
		12	A2	855	986	1.154	64	972
		13	B1	3147	3007	0.956	64	973
		14	B1	3087	2940	0.952	64	974
		15	B1	1220	1225	1.005	64	975
		16	B1	1174	1142	0.973	64	976
		17	B1	777	836	1.076	64	977
		18	B1	41	90	2.211	64	978
		19	B2	3038	2966	0.976	64	979
		20	B2	1553	1508	0.971	64	980
		21	B2	1337	1458	1.090	64	981
		22	B2	1284	1363	1.062	64	982
		23	B2	1075	1228	1.142	64	983
		24	B2	968	936	0.967	64	984
ClCN	chlorocyanogen	1	Σ	2297	2216	0.965	65	985
		2	Σ	746	744	0.997	65	986
		3	Π	372	378	1.016	65	987
C5H6	1,3-Cyclopentadiene	1	A1	3232	3091	0.956	66	988
		2	A1	3207	3075	0.959	66	989
		3	A1	3037	2886	0.950	66	990
		4	A1	1589	1500	0.944	66	991
		5	A1	1464	1378	0.941	66	992
		6	A1	1418	1365	0.963	66	993
		7	A1	1141	1106	0.970	66	994
		8	A1	1020	994	0.975	66	995
		9	A1	940	915	0.973	66	996
		10	A1	812	802	0.987	66	997
		11	A2	1155	1100	0.952	66	998
		12	A2	894	941	1.052	66	999
		13	A2	707	700	0.990	66	1000
		14	A2	505	516	1.021	66	1001
		15	B1	3072	2900	0.944	66	1002
		16	B1	943	925	0.981	66	1003
		17	B1	919	891	0.970	66	1004
		18	B1	674	664	0.985	66	1005
		19	B1	339	350	1.033	66	1006
		20	B2	3224	3105	0.963	66	1007
		21	B2	3198	3043	0.951	66	1008
		22	B2	1656	1580	0.954	66	1009
		23	B2	1338	1292	0.966	66	1010
		24	B2	1298	1239	0.954	66	1011
		25	B2	1124	1090	0.970	66	1012
		26	B2	989	959	0.970	66	1013
		27	B2	817	805	0.986	66	1014
CH3COF	Acetyl fluoride	1	A'	3185	3043	0.955	67	1015
		2	A'	3070	2955	0.962	67	1016
		3	A'	1943	1870	0.962	67	1017
		4	A'	1504	1440	0.957	67	1018
		5	A'	1445	1378	0.953	67	1019
		6	A'	1249	1188	0.951	67	1020
		7	A'	1036	1000	0.965	67	1021
		8	A'	863	826	0.958	67	1022
		9	A'	612	598	0.977	67	1023
		10	A'	418	420	1.004	67	1024
		11	A"	3143	3004	0.956	67	1025
		12	A"	1506	1437	0.954	67	1026
		13	A"	1095	1054	0.963	67	1027
		14	A"	580	567	0.977	67	1028
		15	A"	141	123	0.871	67	1029
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3158	3033	0.961	68	1030
		2	A1	3141	2965	0.944	68	1031
		3	A1	3037	2878	0.948	68	1032
		4	A1	1752	1669	0.953	68	1033
		5	A1	1529	1448	0.947	68	1034
		6	A1	1456	1397	0.960	68	1035
		7	A1	1310	1261	0.963	68	1036
		8	A1	1043	986	0.946	68	1037
		9	A1	879	880	1.001	68	1038
		10	A1	295	290	0.984	68	1039
		11	A2	3087	2988	0.968	68	1040
		12	A2	1513	1464	0.968	68	1041
		13	A2	1070	1037	0.969	68	1042
		14	A2	978	880	0.900	68	1043
		15	A2	379	396	1.044	68	1044
		17	B1	3088	2965	0.960	68	1045
		18	B1	1519	1448	0.953	68	1046
		19	B1	1082	986	0.912	68	1047
		20	B1	696	673	0.967	68	1048
		22	B2	3136	3033	0.967	68	1049
		23	B2	3121	2965	0.950	68	1050
		24	B2	3033	2900	0.956	68	1051
		25	B2	1521	1448	0.952	68	1052
		26	B2	1468	1420	0.968	68	1053
		27	B2	1419	1397	0.985	68	1054
		28	B2	1169	1135	0.971	68	1055
		29	B2	999	986	0.987	68	1056
		30	B2	567	583	1.028	68	1057
CH2CCHCH3	1,2-Butadiene	1	A'	3144	3061	0.974	69	1058
		2	A'	3135	3010	0.960	69	1059
		3	A'	3127	2965	0.948	69	1060
		4	A'	3037	2905	0.957	69	1061
		5	A'	2054	1970	0.959	69	1062
		6	A'	1532	1453	0.948	69	1063
		7	A'	1498	1437	0.959	69	1064
		8	A'	1447	1389	0.960	69	1065
		9	A'	1386	1330	0.960	69	1066
		10	A'	1159	1132	0.977	69	1067
		11	A'	1110	1074	0.967	69	1068
		12	A'	889	876	0.986	69	1069
		13	A'	866	859	0.992	69	1070
		14	A'	563	555	0.986	69	1071
		15	A'	208	210	1.010	69	1072
		16	A"	3215	3061	0.952	69	1073
		17	A"	3098	2965	0.957	69	1074
		18	A"	1515	1453	0.959	69	1075
		19	A"	1081	1110	1.027	69	1076
		20	A"	1039	1011	0.973	69	1077
		21	A"	894	842	0.942	69	1078
		22	A"	534	523	0.979	69	1079
		23	A"	328	322	0.981	69	1080
C5H8	1,4-Pentadiene	1	A	3226	3080	0.955	70	1081
		2	A	3149	3012	0.957	70	1082
		3	A	3136	3012	0.961	70	1083
		4	A	3032	2900	0.957	70	1084
		5	A	1721	1644	0.955	70	1085
		6	A	1519	1433	0.943	70	1086
		7	A	1466	1413	0.964	70	1087
		8	A	1330	1295	0.974	70	1088
		9	A	1286	1263	0.982	70	1089
		10	A	1098	1120	1.020	70	1090
		11	A	1014	995	0.981	70	1091
		12	A	926	918	0.991	70	1092
		13	A	913	876	0.959	70	1093
		14	A	679	562	0.828	70	1094
		15	A	376	421	1.120	70	1095
		16	A	303	137	0.452	70	1096
		17	A	86	102	1.181	70	1097
		18	B	3226	3080	0.955	70	1098
		19	B	3148	3012	0.957	70	1099
		20	B	3136	3012	0.961	70	1100
		21	B	3075	2982	0.970	70	1101
		22	B	1712	1640	0.958	70	1102
		23	B	1472	1413	0.960	70	1103
		24	B	1342	1314	0.979	70	1104
		25	B	1321	1280	0.969	70	1105
		26	B	1192	1060	0.889	70	1106
		27	B	1014	995	0.981	70	1107
		28	B	984	995	1.011	70	1108
		29	B	913	920	1.008	70	1109
		30	B	906	760	0.838	70	1110
		31	B	605	721	1.192	70	1111
		32	B	455	421	0.925	70	1112
		33	B	96	331	3.457	70	1113
CH3F	Methyl fluoride	1	A1	3048	2930	0.961	71	1114
		2	A1	1533	1464	0.955	71	1115
		3	A1	1097	1049	0.957	71	1116
		4	E	3137	3006	0.958	71	1117
		5	E	1529	1467	0.960	71	1118
		6	E	1221	1182	0.968	71	1119
CH3PH2	Methyl phosphine	1	A'	3138	3000	0.956	72	1120
		2	A'	3050	2938	0.963	72	1121
		3	A'	2343	2297	0.980	72	1122
		4	A'	1507	1450	0.962	72	1123
		5	A'	1391	1238	0.890	72	1124
		6	A'	1137	1086	0.955	72	1125
		7	A'	1028	977	0.950	72	1126
		8	A'	758	740	0.976	72	1127
		9	A'	702	677	0.965	72	1128
		10	A"	3128	2992	0.956	72	1129
		11	A"	2348	2312	0.985	72	1130
		12	A"	1510	1450	0.960	72	1131
		13	A"	1061	1017	0.958	72	1132
		15	A"	230	207	0.898	72	1133
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3129	3011	0.962	73	1134
		2	Ag	3111	2954	0.949	73	1135
		3	Ag	3029	2874	0.949	73	1136
		4	Ag	1761	1680	0.954	73	1137
		5	Ag	1524	1457	0.956	73	1138
		6	Ag	1452	1385	0.954	73	1139
		7	Ag	1347	1309	0.972	73	1140
		8	Ag	1186	1146	0.966	73	1141
		9	Ag	889	866	0.974	73	1142
		10	Ag	505	501	0.991	73	1143
		11	Au	3087	2960	0.959	73	1144
		12	Au	1511	1449	0.959	73	1145
		13	Au	1086	1057	0.973	73	1146
		14	Au	985	964	0.978	73	1147
		15	Au	244	224	0.917	73	1148
		17	Bg	3087	2954	0.957	73	1149
		18	Bg	1511	1457	0.964	73	1150
		19	Bg	1077	1039	0.964	73	1151
		20	Bg	741	750	1.013	73	1152
		22	Bu	3135	3021	0.964	73	1153
		23	Bu	3109	2960	0.952	73	1154
		24	Bu	3028	2899	0.957	73	1155
		25	Bu	1530	1449	0.947	73	1156
		26	Bu	1451	1393	0.960	73	1157
		27	Bu	1353	1311	0.969	73	1158
		28	Bu	1101	1072	0.974	73	1159
		29	Bu	1004	987	0.983	73	1160
		30	Bu	285	261	0.917	73	1161
CH3SSCH3	Disulfide, dimethyl	1	A	3153	2990	0.948	74	1162
		2	A	3139	2983	0.950	74	1163
		3	A	3054	2913	0.954	74	1164
		4	A	1502	1426	0.949	74	1165
		5	A	1496	1419	0.949	74	1166
		6	A	1419	1311	0.924	74	1167
		7	A	1021	955	0.935	74	1168
		8	A	1012	949	0.938	74	1169
		9	A	733	694	0.946	74	1170
		10	A	500	509	1.017	74	1171
		11	A	243	240	0.988	74	1172
		12	A	172	134	0.779	74	1173
		13	A	100	117	1.175	74	1174
		14	B	3152	2990	0.949	74	1175
		15	B	3138	2983	0.951	74	1176
		16	B	3052	2915	0.955	74	1177
		17	B	1507	1430	0.949	74	1178
		18	B	1487	1415	0.951	74	1179
		19	B	1411	1303	0.923	74	1180
		20	B	1019	955	0.938	74	1181
		21	B	1013	949	0.937	74	1182
		22	B	730	691	0.947	74	1183
		23	B	272	274	1.009	74	1184
		24	B	185	134	0.726	74	1185
CO	Carbon monoxide	1	Σ	2190	2170	0.991	75	1186
		1	Σ	2190	1743	0.796	75	1187
C3H7N	Cyclopropylamine	1	A'	3515	3348	0.953	76	1188
		2	A'	3243	3100	0.956	76	1189
		3	A'	3149	3032	0.963	76	1190
		4	A'	3093	2975	0.962	76	1191
		5	A'	1745	1617	0.927	76	1192
		6	A'	1543	1456	0.943	76	1193
		7	A'	1443	1374	0.952	76	1194
		8	A'	1261	1214	0.963	76	1195
		9	A'	1203	1168	0.971	76	1196
		10	A'	1082	1150	1.062	76	1197
		11	A'	1036	1020	0.984	76	1198
		12	A'	912	989	1.085	76	1199
		13	A'	834	805	0.965	76	1200
		14	A'	788	762	0.966	76	1201
		15	A'	416	408	0.981	76	1202
		16	A"	3596	3412	0.949	76	1203
		17	A"	3230	3100	0.960	76	1204
		18	A"	3141	3023	0.962	76	1205
		19	A"	1481	1424	0.961	76	1206
		20	A"	1317	1104	0.838	76	1207
		21	A"	1220	1045	0.857	76	1208
		22	A"	1154	1026	0.889	76	1209
		23	A"	1088	940	0.864	76	1210
		24	A"	927	884	0.954	76	1211
		25	A"	861	830	0.963	76	1212
		26	A"	402	396	0.985	76	1213
		27	A"	276	254	0.921	76	1214
C4H6	Cyclobutene	1	A1	3211	3060	0.953	77	1215
		2	A1	3057	2935	0.960	77	1216
		3	A1	1633	1570	0.961	77	1217
		4	A1	1528	1450	0.949	77	1218
		5	A1	1249	1276	1.022	77	1219
		6	A1	1148	1186	1.033	77	1220
		7	A1	1014	1113	1.098	77	1221
		8	A1	915	886	0.969	77	1222
		9	A2	3094	2955	0.955	77	1223
		10	A2	1192	1276	1.070	77	1224
		11	A2	1048	1081	1.032	77	1225
		12	A2	891	850	0.954	77	1226
		13	A2	300	325	1.085	77	1227
		14	B1	3109	2955	0.950	77	1228
		15	B1	1116	1074	0.963	77	1229
		16	B1	878	846	0.964	77	1230
		17	B1	651	635	0.975	77	1231
		18	B2	3180	3047	0.958	77	1232
		19	B2	3050	2916	0.956	77	1233
		20	B2	1504	1427	0.949	77	1234
		21	B2	1334	1294	0.970	77	1235
		22	B2	1247	1214	0.973	77	1236
		23	B2	913	888	0.972	77	1237
		24	B2	862	740	0.858	77	1238
H2CS	Thioformaldehyde	1	A1	3089	2971	0.962	78	1239
		2	A1	1537	1456	0.947	78	1240
		3	A1	1085	1059	0.976	78	1241
		4	B1	1025	990	0.966	78	1242
		5	B2	3179	3025	0.952	78	1243
		6	B2	1040	991	0.953	78	1244
CH3SiH3	methyl silane	1	A1	3036	2898	0.955	79	1245
		2	A1	2211	2166	0.980	79	1246
		3	A1	1355	1260	0.930	79	1247
		4	A1	952	940	0.988	79	1248
		5	A1	712	700	0.983	79	1249
		6	A2	184	187	1.018	79	1250
		7	E	3115	2982	0.957	79	1251
		8	E	2210	2169	0.982	79	1252
		9	E	1499	1403	0.936	79	1253
		10	E	962	980	1.019	79	1254
		11	E	914	868	0.949	79	1255
		12	E	529	540	1.020	79	1256
BeO	beryllium oxide	1	Σ	1372	1457	1.062	80	1257
MgO	magnesium oxide	1	Σ	707	785	1.111	81	1258
NaOH	sodium hydroxide	1	Σ	3927	3637	0.926	82	1259
		2	Σ	604	540	0.894	82	1260
		3	Π	211	300	1.422	82	1261
H2	Hydrogen diatomic	1	Σg	4268	4401	1.031	83	1262
Si2H6	disilane	1	A1g	2204	2152	0.976	84	1263
		2	A1g	939	909	0.968	84	1264
		3	A1g	444	434	0.979	84	1265
		4	A1u	145	131	0.904	84	1266
		5	A2u	2194	2154	0.982	84	1267
		6	A2u	865	844	0.976	84	1268
		7	Eg	2203	2155	0.978	84	1269
		8	Eg	939	929	0.990	84	1270
		9	Eg	651	625	0.960	84	1271
		10	Eu	2211	2179	0.986	84	1272
		11	Eu	955	940	0.984	84	1273
		12	Eu	393	379	0.965	84	1274
CH2NH	Methanimine	1	A'	3455	3263	0.944	85	1275
		2	A'	3157	3024	0.958	85	1276
		3	A'	3051	2914	0.955	85	1277
		4	A'	1709	1638	0.959	85	1278
		5	A'	1506	1452	0.964	85	1279
		6	A'	1423	1344	0.945	85	1280
		7	A'	1101	1058	0.961	85	1281
		8	A"	1184	1127	0.952	85	1282
		9	A"	1086	1061	0.977	85	1283
CN	Cyano radical	1	Σ	2154	2069	0.960	86	1284
CF2	Difluoromethylene	1	A1	1268	1225	0.966	87	1285
		1	A1	1162	1225	1.054	87	1286
		2	A1	680	667	0.980	87	1287
		2	A1	523	667	1.275	87	1288
		3	B2	1173	1114	0.950	87	1289
		3	B2	1351	1114	0.825	87	1290
CF3	Trifluoromethyl radical	1	A1	1119	1089	0.973	88	1291
		2	A1	713	701	0.983	88	1292
		3	E	1314	1260	0.959	88	1293
		4	E	520	509	0.979	88	1294
SF6	Sulfur Hexafluoride	1	A1g	739	774	1.046	89	1295
		2	Eg	639	642	1.004	89	1296
		3	T1u	961	948	0.986	89	1297
		4	T1u	601	616	1.024	89	1298
		5	T2g	509	525	1.032	89	1299
		6	T2u	341	347	1.018	89	1300
HCO	Formyl radical	1	A'	2663	2434	0.914	90	1301
		2	A'	1907	1868	0.980	90	1302
		3	A'	1149	1081	0.941	90	1303
ClNO	Nitrosyl chloride	1	A'	1875	1800	0.960	91	1304
		2	A'	610	596	0.977	91	1305
		3	A'	327	332	1.016	91	1306
C3H4	cyclopropene	1	A1	3310	3158	0.954	92	1307
		2	A1	3068	2909	0.948	92	1308
		3	A1	1709	1653	0.967	92	1309
		4	A1	1544	1483	0.961	92	1310
		5	A1	1180	1110	0.941	92	1311
		6	A1	936	905	0.967	92	1312
		7	A2	1027	996	0.970	92	1313
		8	A2	819	820	1.001	92	1314
		9	B1	3138	2995	0.954	92	1315
		10	B1	1118	1088	0.973	92	1316
		11	B1	578	569	0.985	92	1317
		12	B2	3264	3124	0.957	92	1318
		13	B2	1085	1043	0.961	92	1319
		14	B2	1047	1011	0.966	92	1320
		15	B2	803	769	0.958	92	1321
C3H3	Propargyl radical	1	A1	3458	3322	0.961	93	1322
		6	B1	628	687	1.094	93	1323
		7	B1	417	490	1.174	93	1324
CS	carbon monosulfide	1	Σ	1288	1285	0.998	94	1325
HO2	Hydroperoxy radical	1	A'	3673	3436	0.936	95	1326
		2	A'	1504	1392	0.925	95	1327
		3	A'	1132	1098	0.969	95	1328
CH	Methylidyne	1	Σ	2817	2861	1.015	96	1329
		1	Σ	3121	2861	0.917	96	1330
		1	Σ	2817	3145	1.116	96	1331
		1	Σ	3121	3145	1.008	96	1332
		1	Σ	2817	2931	1.040	96	1333
		1	Σ	3121	2931	0.939	96	1334
OH	Hydroxyl radical	1	Σ	3704	3738	1.009	97	1335
NF2	Difluoroamino radical	1	A1	1115	1075	0.964	98	1336
		2	A1	592	573	0.968	98	1337
		3	B2	1009	942	0.934	98	1338
CF	Fluoromethylidyne	1	Σ	1315	1308	0.995	99	1339
CCl	carbon monochloride	1	Σ	868	877	1.011	100	1340
SiH2Cl2	dichlorosilane	1	A1	2289	2224	0.972	101	1341
		2	A1	967	954	0.986	101	1342
		3	A1	532	527	0.990	101	1343
		4	A1	198	188	0.948	101	1344
		5	A2	744	710	0.954	101	1345
		6	B1	2304	2237	0.971	101	1346
		7	B1	614	602	0.981	101	1347
		8	B2	910	876	0.963	101	1348
		9	B2	595	590	0.992	101	1349
C4H6	Methylenecyclopropane	1	A1	3138	3010	0.959	102	1350
		2	A1	3126	3002	0.960	102	1351
		3	A1	1852	1743	0.941	102	1352
		4	A1	1510	1437	0.951	102	1353
		5	A1	1461	1410	0.965	102	1354
		6	A1	1077	1036	0.962	102	1355
		7	A1	1063	1002	0.942	102	1356
		8	A1	750	723	0.964	102	1357
		9	A2	3201	3051	0.953	102	1358
		10	A2	1189	1144	0.962	102	1359
		11	A2	967	937	0.969	102	1360
		12	A2	625	616	0.985	102	1361
		13	B1	3213	3071	0.956	102	1362
		14	B1	1116	1072	0.961	102	1363
		15	B1	880	889	1.010	102	1364
		16	B1	769	748	0.973	102	1365
		17	B1	279	360	1.290	102	1366
		18	B2	3224	3086	0.957	102	1367
		19	B2	3121	2999	0.961	102	1368
		20	B2	1476	1353	0.917	102	1369
		21	B2	1160	1174	1.012	102	1370
		22	B2	1090	1125	1.032	102	1371
		23	B2	918	792	0.863	102	1372
		24	B2	352	290	0.824	102	1373
HCP	HCP	1	Σ	3344	3217	0.962	103	1374
		2	Σ	1317	1278	0.970	103	1375
		3	Π	680	674	0.992	103	1376
SO2	Sulfur dioxide	1	A1	1162	1151	0.991	104	1377
		2	A1	522	518	0.992	104	1378
		3	B2	1362	1362	1.000	104	1379
SO3	Sulfur trioxide	1	A1'	1062	1065	1.003	105	1380
		2	A2"	484	498	1.029	105	1381
		3	E'	1388	1391	1.002	105	1382
		4	E'	516	530	1.028	105	1383
AlCl3	Aluminum trichloride	1	A1'	397	375	0.945	106	1384
		2	A2"	206	183	0.888	106	1385
		3	E'	642	595	0.927	106	1386
		4	E'	148	150	1.015	106	1387
LiCl	lithium chloride	1	Σ	654	643	0.983	107	1388
LiH	Lithium Hydride	1	Σ	1368	1405	1.027	108	1389
SiO2	silicon dioxide	2	Σu	1469	1416	0.964	109	1390
		3	Πu	300	273	0.910	109	1391
BF3	Borane, trifluoro-	1	A1'	887	888	1.002	110	1392
		2	A2"	710	691	0.973	110	1393
		3	E'	1473	1449	0.984	110	1394
		4	E'	487	480	0.986	110	1395
NaH	sodium hydride	1	Σ	1117	1172	1.049	111	1396
HCl	Hydrogen chloride	1	Σ	2885	2991	1.037	112	1397
NaCl	Sodium Chloride	1	Σ	364	365	1.001	113	1398
HF	Hydrogen fluoride	1	Σ	4082	4138	1.014	114	1399
NH3	Ammonia	1	A1	3497	3337	0.954	115	1400
		2	A1	1182	950	0.804	115	1401
		3	E	3628	3444	0.949	115	1402
		4	E	1770	1627	0.919	115	1403
NaF	sodium fluoride	1	Σ	573	536	0.934	116	1404
MgH2	magnesium dihydride	2	Σu	1598	1572	0.983	117	1405
		3	Πu	449	440	0.980	117	1406
HNO3	Nitric acid	1	A'	3784	3550	0.938	118	1407
		2	A'	1815	1708	0.941	118	1408
		3	A'	1419	1331	0.938	118	1409
		4	A'	1393	1325	0.951	118	1410
		5	A'	959	879	0.917	118	1411
		6	A'	693	647	0.934	118	1412
		7	A'	613	579	0.944	118	1413
		8	A"	794	762	0.960	118	1414
		9	A"	492	456	0.927	118	1415
PCl3	Phosphorus trichloride	1	A1	503	504	1.002	119	1416
		2	A1	268	252	0.940	119	1417
		3	E	496	482	0.973	119	1418
		4	E	196	198	1.012	119	1419
H2O2	Hydrogen peroxide	1	A	3813	3599	0.944	120	1420
		2	A	1531	1402	0.916	120	1421
		3	A	955	877	0.918	120	1422
		4	A	344	371	1.077	120	1423
		5	B	3815	3608	0.946	120	1424
		6	B	1366	1266	0.927	120	1425
N2	Nitrogen diatomic	1	Σg	2396	2359	0.985	121	1426
H2O	Water	1	A1	3837	3657	0.953	122	1427
		2	A1	1751	1595	0.911	122	1428
		3	B2	3957	3756	0.949	122	1429
F2	Fluorine diatomic	1	Σg	883	917	1.039	123	1430
Cl2	Chlorine diatomic	1	Σg	522	560	1.072	124	1431
H2S	Hydrogen sulfide	1	A1	2622	2615	0.997	125	1432
		2	A1	1255	1183	0.943	125	1433
		3	B2	2642	2626	0.994	125	1434
F2O	Difluorine monoxide	1	A1	950	928	0.977	126	1435
		2	A1	484	461	0.952	126	1436
		3	B2	883	831	0.941	126	1437
NF3	Nitrogen trifluoride	1	A1	1077	1032	0.958	127	1438
		2	A1	676	647	0.958	127	1439
		3	E	995	907	0.912	127	1440
		4	E	515	492	0.956	127	1441
PF3	Phosphorus trifluoride	1	A1	899	892	0.992	128	1442
		2	A1	489	487	0.996	128	1443
		3	E	867	860	0.992	128	1444
		4	E	346	344	0.993	128	1445
AlF3	Aluminum trifluoride	1	A1'	702	690	0.982	129	1446
		2	A2"	304	297	0.978	129	1447
		3	E'	985	935	0.949	129	1448
		4	E'	248	263	1.062	129	1449
AlH3	aluminum trihydride	1	A1'	1929	1900	0.985	130	1450
		2	A2"	709	698	0.984	130	1451
		3	E'	1941	1883	0.970	130	1452
		4	E'	784	783	0.999	130	1453
BeH2	beryllium dihydride	2	Σu	2221	2159	0.972	131	1454
		3	Πu	714	698	0.977	131	1455
LiF	lithium fluoride	1	Σ	960	911	0.948	132	1456
FNO	Nitrosyl fluoride	1	A'	1890	1844	0.976	133	1457
		2	A'	826	766	0.927	133	1458
		3	A'	559	520	0.930	133	1459
ClF	Chlorine monofluoride	1	Σ	721	783	1.087	134	1460
ClF3	Chlorine trifluoride	1	A1	707	752	1.064	135	1461
		2	A1	513	529	1.031	135	1462
		3	A1	314	328	1.043	135	1463
		4	B1	313	328	1.047	135	1464
		5	B2	705	702	0.996	135	1465
		6	B2	410	442	1.077	135	1466
HOCl	hypochlorous acid	1	A'	3800	3609	0.950	136	1467
		2	A'	1328	1239	0.933	136	1468
		3	A'	700	724	1.035	136	1469
Cl2O	Dichlorine monoxide	1	A1	622	639	1.028	137	1470
		2	A1	296	296	0.999	137	1471
		3	B2	683	686	1.004	137	1472
PH3	Phosphine	1	A1	2354	2323	0.987	138	1473
		2	A1	1057	992	0.939	138	1474
		3	E	2362	2328	0.986	138	1475
		4	E	1160	1118	0.964	138	1476
SiH4	Silane	1	A1	2224	2187	0.984	139	1477
		2	E	971	975	1.004	139	1478
		3	T2	2229	2191	0.983	139	1479
		4	T2	923	914	0.990	139	1480
N2O	Nitrous oxide	1	Σ	2348	2224	0.947	140	1481
		2	Σ	1309	1285	0.982	140	1482
		3	Π	596	589	0.989	140	1483
SiHCl3	Trichlorosilane	1	A1	2334	2261	0.969	141	1484
		2	A1	502	499	0.994	141	1485
		3	A1	263	254	0.966	141	1486
		4	E	836	811	0.970	141	1487
		5	E	611	600	0.983	141	1488
		6	E	187	176	0.941	141	1489
OClO	Chlorine dioxide	1	A1	857	946	1.103	142	1490
		2	A1	420	448	1.067	142	1491
		3	B2	1015	1110	1.094	142	1492
SiO	Silicon monoxide	1	Σ	1233	1242	1.007	143	1493
BCl3	Borane, trichloro-	1	A1'	487	471	0.968	144	1494
		2	A2"	467	460	0.985	144	1495
		3	E'	991	956	0.965	144	1496
		4	E'	268	243	0.907	144	1497
BHCl2	Borane, dichloro-	1	A1	2684	2617	0.975	145	1498
		2	A1	755	740	0.981	145	1499
		4	B1	795	784	0.986	145	1500
		5	B2	1121	1089	0.971	145	1501
		6	B2	930	892	0.960	145	1502
SiF	silicon monofluoride	1	Σ	854	857	1.004	146	1503
MgS	magnesium sulfide	1	Σ	512	529	1.033	147	1504
SiN	Silicon nitride	1	Σ	1175	1151	0.980	148	1505
C2	Carbon diatomic	1	Σg	1835	1855	1.011	149	1506
		1	Σg	1642	1855	1.130	149	1507
LiO	lithium oxide	1	Σ	834	815	0.977	150	1508
P2	Phosphorus diatomic	1	Σg	790	781	0.988	151	1509
P4	Phosphorus tetramer	1	A1	618	601	0.972	152	1510
		2	E	363	361	0.994	152	1511
		3	T2	463	467	1.007	152	1512
BS	boron sulfide	1	Σ	1183	1180	0.997	153	1513
AlS	Aluminum sulfide	1	Σ	605	617	1.020	154	1514
CP	Carbon monophosphide	1	Σ	1276	1240	0.971	155	1515
NaO	sodium monoxide	1	Σ	500	492	0.984	156	1516
SiS	silicon monosulfide	1	Σ	745	750	1.006	157	1517
BO	boron monoxide	1	Σ	1889	1885	0.998	158	1518
Si2	Silicon diatomic	1	Σg	549	511	0.930	159	1519
		1	Σg	590	511	0.866	159	1520
BH3	boron trihydride	2	A2"	1145	1148	1.002	160	1521
		3	E'	2664	2602	0.977	160	1522
		4	E'	1191	1197	1.005	160	1523
ClNO2	Nitryl chloride	1	A1	1367	1267	0.927	161	1524
		2	A1	831	793	0.954	161	1525
		3	A1	395	364	0.922	161	1526
		4	B1	683	652	0.954	161	1527
		5	B2	1777	1684	0.948	161	1528
		6	B2	429	408	0.951	161	1529
HCF	Fluoromethylene	1	A'	2796	2643	0.945	162	1530
		1	A'	3151	2643	0.839	162	1531
		2	A'	1477	1403	0.950	162	1532
		2	A'	1281	1403	1.095	162	1533
		3	A'	1227	1189	0.969	162	1534
		3	A'	1138	1189	1.045	162	1535
H2S2	HSSH	1	A	2591	2556	0.986	163	1536
		2	A	924	882	0.955	163	1537
		3	A	499	515	1.030	163	1538
		4	A	433	417	0.965	163	1539
		5	B	2592	2559	0.987	163	1540
		6	B	921	878	0.953	163	1541
SiH3Cl	chlorosilane	1	A1	2254	2201	0.977	164	1542
		2	A1	971	949	0.978	164	1543
		3	A1	549	551	1.003	164	1544
		4	E	2265	2195	0.969	164	1545
		5	E	960	954	0.994	164	1546
		6	E	683	664	0.972	164	1547
AlFCl2	Aluminum dichloride fluoride	1	A1	908	850	0.936	165	1548
		2	A1	450	450	1.000	165	1549
		3	A1	154	150	0.975	165	1550
		4	B1	236	220	0.931	165	1551
		5	B2	652	610	0.936	165	1552
		6	B2	201	200	0.995	165	1553
SiH3F	monofluorosilane	1	A1	2256	2206	0.978	166	1554
		2	A1	1031	990	0.960	166	1555
		3	A1	877	872	0.995	166	1556
		4	E	2260	2196	0.972	166	1557
		5	E	966	956	0.990	166	1558
		6	E	750	728	0.971	166	1559
SiCl2	Dichlorosilylene	1	A1	522	522	1.000	167	1560
		2	A1	214	201	0.937	167	1561
		3	B2	513	509	0.993	167	1562
AlCl	Aluminum monochloride	1	Σ	491	482	0.982	168	1563
AlF	Aluminum monofluoride	1	Σ	817	802	0.982	169	1564
BeF	Beryllium monofluoride	1	Σ	1237	1247	1.009	170	1565
BeH	beryllium monohydride	1	Σ	1998	2061	1.032	171	1566
BeS	beryllium sulfide	1	Σ	990	998	1.008	172	1567
BHF2	Difluoroborane	1	A1	2697	2621	0.972	173	1568
		2	A1	1159	1164	1.004	173	1569
		3	A1	547	542	0.992	173	1570
		4	B1	942	924	0.980	173	1571
		5	B2	1432	1402	0.979	173	1572
PH2	Phosphino radical	1	A1	2318	2310	0.997	174	1573
		2	A1	1152	1102	0.956	174	1574
SiH3	silyl	1	A1	2194	2136	0.974	175	1575
		2	A1	767	728	0.949	175	1576
		3	E	2225	2185	0.982	175	1577
		4	E	935	922	0.986	175	1578
BH	Boron monohydride	1	Σ	2310	2367	1.025	176	1579
B2O2	Diboron dioxide	1	Σg	2118	2060	0.973	177	1580
		2	Σg	615	585	0.952	177	1581
		3	Σu	1932	1898	0.982	177	1582
		4	Πg	510	410	0.804	177	1583
		5	Πu	224	213	0.953	177	1584
NH2	Amino radical	1	A1	3361	3219	0.958	178	1585
		2	A1	1620	1497	0.924	178	1586
		3	B2	3460	3301	0.954	178	1587
NH	Imidogen	1	Σ	3246	3283	1.011	179	1588
		1	Σ	3306	3283	0.993	179	1589
		1	Σ	3246	3314	1.021	179	1590
		1	Σ	3306	3314	1.002	179	1591
SiH	Silylidyne	1	Σ	1974	2043	1.035	180	1592
N2F2	Dinitrogen difluoride, (E)-	1	Ag	1625	1523	0.937	181	1593
		2	Ag	1109	1018	0.918	181	1594
		3	Ag	630	603	0.957	181	1595
		4	Au	377	364	0.964	181	1596
		5	Bu	1055	991	0.939	181	1597
		6	Bu	443	423	0.956	181	1598
BeCl	beryllium chloride	1	Σ	859	847	0.986	182	1599
AlF2Cl	Aluminum chloride difluoride	1	A1	846	820	0.969	183	1600
		2	A1	522	500	0.958	183	1601
		3	A1	235	250	1.064	183	1602
		4	B1	269	260	0.967	183	1603
		5	B2	974	900	0.924	183	1604
		6	B2	184	200	1.085	183	1605
HPO	HPO	1	A'	2100	2095	0.998	184	1606
		2	A'	1197	1188	0.992	184	1607
		3	A'	1034	986	0.953	184	1608
SiH2	silicon dihydride	1	A1	2013	1996	0.991	185	1609
		1	A1	2166	1996	0.922	185	1610
		2	A1	1027	999	0.973	185	1611
		2	A1	885	999	1.128	185	1612
		3	B2	2010	1993	0.991	185	1613
		3	B2	2224	1993	0.896	185	1614
SO	Sulfur monoxide	1	Σ	1136	1151	1.013	186	1615
		1	Σ	1088	1151	1.057	186	1616
SH	Mercapto radical	1	Σ	2579	2696	1.046	187	1617
SiCl	Clorosilylidyne	1	Σ	522	536	1.026	188	1618
NF	nitrogen fluoride	1	Σ	1157	1141	0.986	189	1619
		1	Σ	1187	1141	0.962	189	1620
PH	phosphorus monohydride	1	Σ	2275	2364	1.039	190	1621
		1	Σ	2300	2364	1.028	190	1622
		1	Σ	2275	2415	1.062	190	1623
		1	Σ	2300	2415	1.050	190	1624
		1	Σ	2275	2403	1.056	190	1625
		1	Σ	2300	2403	1.045	190	1626
AlH	aluminum monohydride	1	Σ	1664	1682	1.011	191	1627
HOF	Hypofluorous acid	1	A'	3777	3537	0.937	192	1628
		2	A'	1459	1393	0.955	192	1629
		3	A'	926	886	0.956	192	1630
HNO	Nitrosyl hydride	1	A'	2946	2684	0.911	193	1631
		2	A'	1657	1565	0.945	193	1632
		3	A'	1617	1501	0.928	193	1633
MgH	magnesium monohydride	1	Σ	1424	1493	1.049	194	1634
Li2	Lithium diatomic	1	Σg	348	351	1.011	195	1635
BH2	boron dihydride	2	A1	1006	954	0.948	196	1636
AlH2	aluminum dihydride	1	A1	1834	1770	0.965	197	1637
		2	A1	759	760	1.001	197	1638
		3	B2	1874	1807	0.964	197	1639
HBS	hydrogen boron sulfide	1	Σ	2803	2736	0.976	198	1640
		2	Σ	1185	1172	0.989	198	1641
MgF	Magnesium monofluoride	1	Σ	722	712	0.986	199	1642
MgCl	magnesium monochloride	1	Σ	463	462	0.997	200	1643
ClO	Monochlorine monoxide	1	Σ	771	854	1.107	201	1644
SCl	sulfur monochloride	1	Σ	532	575	1.080	202	1645
PF	phosphorus monofluoride	1	Σ	817	847	1.037	203	1646
		1	Σ	829	847	1.022	203	1647
SF	Monosulfur monofluoride	1	Σ	780	838	1.074	204	1648
PCl	phosphorus chloride	1	Σ	519	577	1.112	205	1649
		1	Σ	539	577	1.071	205	1650
PN	Phosphorus mononitride	1	Σ	1372	1337	0.975	206	1651
BCl	boron monochloride	1	Σ	861	840	0.976	207	1652
HBO	Boron hydride oxide	1	Σ	2870	2850	0.993	208	1653
		2	Σ	1843	1826	0.991	208	1654
		3	Π	775	756	0.976	208	1655
BeOH	beryllium hydroxide	2	A'	1290	1246	0.965	209	1656
SSO	Disulfur monoxide	1	A'	1149	1166	1.015	210	1657
		2	A'	669	679	1.015	210	1658
		3	A'	385	380	0.987	210	1659
S2	Sulfur diatomic	1	Σg	701	726	1.034	211	1660
		1	Σg	673	726	1.079	211	1661
Na2	Sodium diatomic	1	Σg	153	159	1.039	212	1662
ClS2	Sulfur chloride	1	A'	601	662	1.102	213	1663
		2	A'	421	450	1.068	213	1664
		3	A'	214	196	0.917	213	1665

How do we calculate the scaling factor?