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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2FU/3-21G

Scale factor	How many		Source
	Molecules	Vibrations
0.955 ± 0.051	213	1630	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	2984	2782	0.932	1	1
		2	A1	1715	1746	1.018	1	2
		3	A1	1524	1500	0.984	1	3
		4	B1	1226	1167	0.952	1	4
		5	B2	3046	2843	0.933	1	5
		6	B2	1307	1249	0.956	1	6
HCOOH	Formic acid	1	A'	3492	3570	1.022	2	7
		2	A'	3149	2943	0.935	2	8
		3	A'	1704	1770	1.039	2	9
		4	A'	1463	1387	0.948	2	10
		5	A'	1344	1229	0.914	2	11
		6	A'	1057	1105	1.046	2	12
		7	A'	611	625	1.023	2	13
		8	A"	1084	1033	0.953	2	14
		9	A"	675	638	0.945	2	15
CH3COOH	Acetic acid	1	A'	3502	3583	1.023	3	16
		2	A'	3219	3051	0.948	3	17
		3	A'	3116	2944	0.945	3	18
		4	A'	1753	1788	1.020	3	19
		5	A'	1575	1430	0.908	3	20
		6	A'	1479	1382	0.934	3	21
		7	A'	1389	1264	0.910	3	22
		8	A'	1186	1182	0.997	3	23
		9	A'	1010	989	0.979	3	24
		10	A'	830	847	1.020	3	25
		11	A'	567	657	1.159	3	26
		12	A'	408			3	27
		13	A"	3187	2996	0.940	3	28
		14	A"	1582	1430	0.904	3	29
		15	A"	1132	1048	0.926	3	30
		16	A"	662	642	0.970	3	31
		17	A"	554	534	0.964	3	32
		18	A"	112	93	0.832	3	33
CH3OH	Methyl alcohol	1	A'	3518	3681	1.046	4	34
		2	A'	3183	3000	0.942	4	35
		3	A'	3050	2844	0.933	4	36
		4	A'	1623	1477	0.910	4	37
		5	A'	1556	1455	0.935	4	38
		6	A'	1418	1345	0.949	4	39
		7	A'	1098	1060	0.965	4	40
		8	A'	991	1033	1.042	4	41
		9	A"	3093	2960	0.957	4	42
		10	A"	1606	1477	0.920	4	43
		11	A"	1181	1165	0.987	4	44
		12	A"	384	200	0.521	4	45
CH3COCH3	Acetone	1	A1	3194	3019	0.945	5	46
		2	A1	3090	2937	0.951	5	47
		3	A1	1674	1731	1.034	5	48
		4	A1	1559	1435	0.920	5	49
		5	A1	1467	1364	0.930	5	50
		6	A1	1119	1066	0.953	5	51
		7	A1	753	777	1.032	5	52
		8	A1	383	385	1.005	5	53
		9	A2	3152	2963	0.940	5	54
		10	A2	1573	1426	0.907	5	55
		11	A2	967	877	0.907	5	56
		12	A2	116	77	0.665	5	57
		13	B1	3159	2972	0.941	5	58
		14	B1	1592	1454	0.913	5	59
		15	B1	1178	1091	0.926	5	60
		16	B1	508	484	0.953	5	61
		17	B1	169	125	0.739	5	62
		18	B2	3192	3019	0.946	5	63
		19	B2	3085	2937	0.952	5	64
		20	B2	1566	1410	0.900	5	65
		21	B2	1458	1364	0.936	5	66
		22	B2	1236	1216	0.984	5	67
		23	B2	915	891	0.974	5	68
		24	B2	513	530	1.033	5	69
CHCl3	Chloroform	1	A1	3282	3034	0.925	6	70
		2	A1	588	680	1.157	6	71
		3	A1	323	366	1.134	6	72
		4	E	1232	1220	0.990	6	73
		5	E	700	774	1.106	6	74
		6	E	237	260	1.096	6	75
CH4	Methane	1	A1	3087	2917	0.945	7	76
		2	E	1668	1534	0.920	7	77
		3	T2	3195	3019	0.945	7	78
		4	T2	1457	1306	0.896	7	79
C2H6	Ethane	1	A1g	3091	2896	0.937	8	80
		2	A1g	1499	1388	0.926	8	81
		3	A1g	976	995	1.020	8	82
		4	A1u	323	289	0.895	8	83
		5	A2u	3093	2915	0.943	8	84
		6	A2u	1504	1370	0.911	8	85
		7	Eg	3150	2969	0.943	8	86
		8	Eg	1608	1468	0.913	8	87
		9	Eg	1296	1190	0.918	8	88
		10	Eu	3172	2974	0.937	8	89
		11	Eu	1611	1460	0.907	8	90
		12	Eu	875	822	0.940	8	91
C2H4	Ethylene	1	Ag	3194	3026	0.948	9	92
		2	Ag	1694	1623	0.958	9	93
		3	Ag	1434	1342	0.936	9	94
		4	Au	1092	1023	0.937	9	95
		5	B1u	3175	2989	0.941	9	96
		6	B1u	1572	1444	0.918	9	97
		7	B2g	981	940	0.958	9	98
		8	B2u	3279	3105	0.947	9	99
		9	B2u	893	826	0.925	9	100
		10	B3g	3250	3086	0.950	9	101
		11	B3g	1305	1217	0.933	9	102
		12	B3u	1006	949	0.944	9	103
C2H2	Acetylene	1	Σg	3533	3374	0.955	10	104
		2	Σg	1971	1974	1.002	10	105
		3	Σu	3438	3289	0.957	10	106
		4	Πg	507	612	1.207	10	107
		5	Πu	741	730	0.985	10	108
CH3Cl	Methyl chloride	1	A1	3155	2966	0.940	11	109
		2	A1	1427	1355	0.950	11	110
		3	A1	643	732	1.139	11	111
		4	E	3271	3042	0.930	11	112
		5	E	1574	1455	0.924	11	113
		6	E	1029	1015	0.986	11	114
CH3NH2	methyl amine	1	A'	3444	3361	0.976	12	115
		2	A'	3124	2961	0.948	12	116
		3	A'	3013	2820	0.936	12	117
		4	A'	1767	1623	0.919	12	118
		5	A'	1604	1473	0.918	12	119
		6	A'	1532	1430	0.934	12	120
		7	A'	1205	1130	0.937	12	121
		8	A'	1042	1044	1.002	12	122
		9	A'	793	780	0.983	12	123
		10	A"	3544	3427	0.967	12	124
		11	A"	3166	2985	0.943	12	125
		12	A"	1628	1485	0.912	12	126
		13	A"	1399	1335	0.954	12	127
		14	A"	1004	1195	1.190	12	128
		15	A"	337	268	0.794	12	129
HCN	Hydrogen cyanide	1	Σ	3502	3312	0.946	13	130
		2	Σ	1943	2089	1.075	13	131
		3	Π	839	712	0.849	13	132
CH3SH	Methanethiol	1	A'	3232	3000	0.928	14	133
		2	A'	3132	2931	0.936	14	134
		3	A'	2474	2597	1.050	14	135
		4	A'	1583	1475	0.932	14	136
		5	A'	1436	1335	0.929	14	137
		6	A'	1115	1074	0.963	14	138
		7	A'	794	803	1.011	14	139
		8	A'	647	708	1.094	14	140
		9	A"	3231	3000	0.928	14	141
		10	A"	1577	1430	0.907	14	142
		11	A"	1002	976	0.974	14	143
C3H8	Propane	1	A1	3156	2977	0.943	15	144
		2	A1	3089	2962	0.959	15	145
		3	A1	3080	2887	0.937	15	146
		4	A1	1612	1476	0.916	15	147
		5	A1	1593	1462	0.918	15	148
		6	A1	1502	1392	0.927	15	149
		7	A1	1231	1158	0.940	15	150
		8	A1	866	869	1.004	15	151
		9	A1	383	369	0.962	15	152
		10	A2	3149	2967	0.942	15	153
		11	A2	1595	1451	0.910	15	154
		12	A2	1387	1278	0.921	15	155
		13	A2	974	940	0.965	15	156
		14	A2	238	216	0.908	15	157
		15	B1	3162	2973	0.940	15	158
		16	B1	3121	2968	0.951	15	159
		17	B1	1611	1472	0.914	15	160
		18	B1	1287	1192	0.926	15	161
		19	B1	785	748	0.953	15	162
		20	B1	284	268	0.942	15	163
		21	B2	3153	2968	0.941	15	164
		22	B2	3079	2887	0.938	15	165
		23	B2	1601	1464	0.915	15	166
		24	B2	1485	1378	0.928	15	167
		25	B2	1429	1338	0.937	15	168
		26	B2	1057	1054	0.998	15	169
		27	B2	976	922	0.945	15	170
CH3CCH	propyne	1	A1	3488	3334	0.956	16	171
		2	A1	3085	2918	0.946	16	172
		3	A1	2144	2124	0.991	16	173
		4	A1	1501	1382	0.920	16	174
		5	A1	900	931	1.035	16	175
		6	E	3150	3008	0.955	16	176
		7	E	1589	1452	0.914	16	177
		8	E	1123	1053	0.938	16	178
		9	E	598	633	1.059	16	179
		10	E	250	328	1.314	16	180
CH3CH2Cl	Ethyl chloride	1	A'	3176	2967	0.934	17	181
		2	A'	3163	2946	0.931	17	182
		3	A'	3094	2881	0.931	17	183
		4	A'	1601	1463	0.914	17	184
		5	A'	1577	1448	0.918	17	185
		6	A'	1503	1385	0.921	17	186
		7	A'	1358	1289	0.949	17	187
		8	A'	1115	1081	0.969	17	188
		9	A'	992	974	0.982	17	189
		10	A'	616	677	1.099	17	190
		11	A'	326	336	1.030	17	191
		12	A"	3245	3014	0.929	17	192
		13	A"	3188	2986	0.937	17	193
		14	A"	1589	1448	0.911	17	194
		15	A"	1338	1251	0.935	17	195
		16	A"	1098	974	0.887	17	196
		17	A"	821	786	0.957	17	197
		18	A"	267	251	0.939	17	198
CH2CHCl	Ethene, chloro-	1	A'	3301	3121	0.945	18	199
		2	A'	3286	3086	0.939	18	200
		3	A'	3198	3030	0.947	18	201
		4	A'	1668	1608	0.964	18	202
		5	A'	1489	1368	0.919	18	203
		6	A'	1329	1279	0.962	18	204
		7	A'	1084	1030	0.950	18	205
		8	A'	632	720	1.140	18	206
		9	A'	386	395	1.023	18	207
		10	A"	1005	941	0.936	18	208
		11	A"	978	896	0.916	18	209
		12	A"	634	620	0.978	18	210
CH2CHF	Ethene, fluoro-	1	A'	3320	3115	0.938	19	211
		2	A'	3255	3080	0.946	19	212
		3	A'	3222	3052	0.947	19	213
		4	A'	1716	1654	0.964	19	214
		5	A'	1515	1380	0.911	19	215
		6	A'	1404	1306	0.930	19	216
		7	A'	1198	1156	0.965	19	217
		8	A'	966	929	0.961	19	218
		9	A'	483	483	1.000	19	219
		10	A"	1021	940	0.921	19	220
		11	A"	931	863	0.927	19	221
		12	A"	746	711	0.954	19	222
CH3CH2NH2	Ethylamine	1	A'	3420	3345	0.978	20	223
		2	A'	3154	2985	0.946	20	224
		3	A'	3100	2840	0.916	20	225
		4	A'	3077	2860	0.930	20	226
		5	A'	1761	1622	0.921	20	227
		6	A'	1603	1487	0.928	20	228
		7	A'	1586	1465	0.924	20	229
		8	A'	1485	1378	0.928	20	230
		9	A'	1430	1397	0.977	20	231
		10	A'	1186	1016	0.857	20	232
		11	A'	1038	1086	1.046	20	233
		12	A'	910	892	0.980	20	234
		13	A'	798	773	0.968	20	235
		14	A'	398	403	1.012	20	236
		15	A"	3521	3412	0.969	20	237
		16	A"	3161	2924	0.925	20	238
		17	A"	3136	2906	0.927	20	239
		18	A"	1601	1455	0.909	20	240
		19	A"	1434	1238	0.863	20	241
		20	A"	1336	1293	0.968	20	242
		21	A"	1047	1117	1.067	20	243
		22	A"	802	816	1.017	20	244
		23	A"	321	259	0.806	20	245
		24	A"	268	218	0.813	20	246
CH3CN	Acetonitrile	1	A1	3101	2954	0.953	21	247
		2	A1	2159	2267	1.050	21	248
		3	A1	1513	1385	0.916	21	249
		4	A1	896	920	1.027	21	250
		5	E	3174	3009	0.948	21	251
		6	E	1584	1448	0.914	21	252
		7	E	1146	1041	0.908	21	253
		8	E	418	362	0.865	21	254
CH3CHO	Acetaldehyde	1	A'	3196	3014	0.943	22	255
		2	A'	3087	2923	0.947	22	256
		3	A'	2968	2716	0.915	22	257
		4	A'	1658	1743	1.051	22	258
		5	A'	1560	1433	0.918	22	259
		6	A'	1474	1395	0.946	22	260
		7	A'	1463	1352	0.924	22	261
		8	A'	1147	1114	0.971	22	262
		9	A'	882	867	0.983	22	263
		10	A'	494	509	1.030	22	264
		11	A"	3153	2964	0.940	22	265
		12	A"	1580	1431	0.906	22	266
		13	A"	1185	1102	0.930	22	267
		14	A"	831	764	0.920	22	268
		15	A"	171	150	0.875	22	269
CH3CH2SH	ethanethiol	1	A'	3167	2966	0.937	23	270
		2	A'	3140	2872	0.915	23	271
		3	A'	3094	2872	0.928	23	272
		4	A'	2466	2580	1.046	23	273
		5	A'	1604	1453	0.906	23	274
		6	A'	1577	1453	0.921	23	275
		7	A'	1502	1385	0.922	23	276
		8	A'	1364	1309	0.960	23	277
		9	A'	1134	1097	0.967	23	278
		10	A'	1003	978	0.975	23	279
		11	A'	841	870	1.035	23	280
		12	A'	629	660	1.049	23	281
		13	A'	309	332	1.074	23	282
		14	A"	3207	2966	0.925	23	283
		15	A"	3171	2930	0.924	23	284
		16	A"	1597	1453	0.910	23	285
		17	A"	1344	1269	0.944	23	286
		18	A"	1089	1049	0.963	23	287
		19	A"	822	745	0.907	23	288
CH2Cl2	Methylene chloride	1	A1	3219	2999	0.932	24	289
		2	A1	1520	1467	0.965	24	290
		3	A1	627	717	1.143	24	291
		4	A1	255	282	1.106	24	292
		5	A2	1174	1153	0.982	24	293
		6	B1	3320	3040	0.916	24	294
		7	B1	876	898	1.025	24	295
		8	B2	1303	1268	0.973	24	296
		9	B2	680	758	1.115	24	297
CH2F2	Methane, difluoro-	1	A1	3133	2948	0.941	25	298
		2	A1	1650	1508	0.914	25	299
		3	A1	1098	1111	1.012	25	300
		4	A1	501	529	1.054	25	301
		5	A2	1316	1262	0.959	25	302
		6	B1	3192	3014	0.944	25	303
		7	B1	1198	1178	0.983	25	304
		8	B2	1554	1435	0.923	25	305
		9	B2	1157	1090	0.943	25	306
HNCO	Isocyanic acid	1	A'	3724	3538	0.950	26	307
		2	A'	2345	2269	0.968	26	308
		3	A'	1268	1327	1.046	26	309
		4	A'	681	777	1.140	26	310
		5	A'	558	577	1.035	26	311
		6	A"	566	656	1.160	26	312
CS2	Carbon disulfide	1	Σg	604	658	1.089	27	313
		2	Σu	1500	1535	1.024	27	314
		3	Πu	369	397	1.075	27	315
CH3SCH3	Dimethyl sulfide	1	A1	3216	2998	0.932	28	316
		2	A1	3112	2930	0.942	28	317
		3	A1	1583	1444	0.912	28	318
		4	A1	1443	1331	0.922	28	319
		5	A1	1081	973	0.900	28	320
		6	A1	630	695	1.103	28	321
		7	A1	245	282	1.150	28	322
		8	A2	3210	2952	0.920	28	323
		9	A2	1564	1420	0.908	28	324
		10	A2	988	919	0.930	28	325
		12	B1	3206	2970	0.926	28	326
		13	B1	1574	1439	0.914	28	327
		14	B1	1018	973	0.956	28	328
		15	B1	167	182	1.087	28	329
		16	B2	3216	2998	0.932	28	330
		17	B2	3115	2930	0.941	28	331
		18	B2	1575	1444	0.917	28	332
		19	B2	1417	1315	0.928	28	333
		20	B2	961	903	0.939	28	334
		21	B2	677	743	1.098	28	335
C3H6	Cyclopropane	1	A1'	3214	3038	0.945	29	336
		2	A1'	1585	1479	0.933	29	337
		3	A1'	1153	1188	1.030	29	338
		4	A1"	1216	1126	0.926	29	339
		5	A2'	1171	1070	0.914	29	340
		6	A2"	3312	3103	0.937	29	341
		7	A2"	888	854	0.962	29	342
		8	E'	3205	3025	0.944	29	343
		9	E'	1564	1438	0.919	29	344
		10	E'	1148	1029	0.896	29	345
		11	E'	857	866	1.011	29	346
		12	E"	3289	3082	0.937	29	347
		13	E"	1259	1188	0.944	29	348
		14	E"	794	739	0.931	29	349
C2H4O	Ethylene oxide	1	A1	3184	3006	0.944	30	350
		2	A1	1605	1498	0.933	30	351
		3	A1	1226	1271	1.036	30	352
		4	A1	1141	1120	0.982	30	353
		5	A1	811	877	1.081	30	354
		6	A2	3264	3063	0.938	30	355
		7	A2	1224	1300	1.062	30	356
		8	A2	1009	860	0.852	30	357
		9	B1	3283	3065	0.933	30	358
		10	B1	1122	1142	1.018	30	359
		11	B1	861	822	0.954	30	360
		12	B2	3173	3006	0.947	30	361
		13	B2	1591	1472	0.925	30	362
		14	B2	1148	1151	1.002	30	363
		15	B2	759	892	1.175	30	364
CH3CHClCH3	Propane, 2-chloro-	1	A'	3196	3005	0.940	31	365
		2	A'	3175	2955	0.931	31	366
		3	A'	3160	2927	0.926	31	367
		4	A'	3089	2878	0.932	31	368
		5	A'	1604	1472	0.918	31	369
		6	A'	1594	1454	0.912	31	370
		7	A'	1506	1390	0.923	31	371
		8	A'	1329	1270	0.955	31	372
		9	A'	1248	1163	0.932	31	373
		10	A'	1119	1065	0.951	31	374
		11	A'	893	888	0.995	31	375
		12	A'	596	633	1.062	31	376
		13	A'	424	418	0.987	31	377
		14	A'	338	336	0.993	31	378
		15	A'	281	253	0.902	31	379
		16	A"	3184	2997	0.941	31	380
		17	A"	3161	2985	0.944	31	381
		18	A"	3086	2947	0.955	31	382
		19	A"	1587	1472	0.928	31	383
		20	A"	1582	1454	0.919	31	384
		21	A"	1491	1377	0.923	31	385
		22	A"	1424	1334	0.937	31	386
		23	A"	1168	1123	0.962	31	387
		24	A"	1014	972	0.958	31	388
		25	A"	990	936	0.945	31	389
		26	A"	318	317	0.998	31	390
		27	A"	261	276	1.059	31	391
CH2CCl2	Ethene, 1,1-dichloro-	1	A1	3215	3035	0.944	32	392
		2	A1	1681	1627	0.968	32	393
		3	A1	1503	1400	0.931	32	394
		4	A1	526	603	1.147	32	395
		5	A1	262	299	1.143	32	396
		6	A2	728	686	0.942	32	397
		7	B1	989	875	0.885	32	398
		8	B1	441	460	1.044	32	399
		9	B2	3310	3130	0.946	32	400
		10	B2	1160	1095	0.944	32	401
		11	B2	724	800	1.105	32	402
		12	B2	369	372	1.009	32	403
CH3COCl	Acetyl Chloride	1	A'	3202	3027	0.945	33	404
		2	A'	3109	2948	0.948	33	405
		3	A'	1837	1818	0.990	33	406
		4	A'	1559	1415	0.908	33	407
		5	A'	1479	1368	0.925	33	408
		6	A'	1142	1108	0.971	33	409
		7	A'	917	956	1.042	33	410
		8	A'	526	604	1.149	33	411
		9	A'	358	445	1.243	33	412
		10	A'	320	348	1.088	33	413
		11	A"	3196	2990	0.936	33	414
		12	A"	1565	1431	0.914	33	415
		13	A"	1124	1032	0.918	33	416
		14	A"	504	518	1.028	33	417
		15	A"	180	166	0.920	33	418
CH2CF2	Ethene, 1,1-difluoro-	1	A1	3260	3070	0.942	34	419
		2	A1	1782	1728	0.970	34	420
		3	A1	1507	1360	0.902	34	421
		4	A1	924	926	1.002	34	422
		5	A1	526	550	1.045	34	423
		6	A2	751	714	0.951	34	424
		7	B1	893	803	0.900	34	425
		8	B1	635	611	0.962	34	426
		9	B2	3361	3154	0.938	34	427
		10	B2	1374	1302	0.948	34	428
		11	B2	1003	955	0.952	34	429
		12	B2	435	438	1.007	34	430
CCl2O	Phosgene	1	A1	1783	1827	1.025	35	431
		2	A1	442	567	1.284	35	432
		3	A1	257	285	1.109	35	433
		4	B1	514	580	1.128	35	434
		5	B2	668	849	1.271	35	435
		6	B2	370	440	1.190	35	436
CHF3	Methane, trifluoro-	1	A1	3234	3036	0.939	36	437
		2	A1	1131	1117	0.987	36	438
		3	A1	666	700	1.051	36	439
		4	E	1494	1372	0.918	36	440
		5	E	1222	1152	0.943	36	441
		6	E	486	507	1.044	36	442
N(CH3)3	Trimethylamine	1	A1	3113	2953	0.949	37	443
		2	A1	2984	2775	0.930	37	444
		3	A1	1601	1459	0.911	37	445
		4	A1	1545	1444	0.935	37	446
		5	A1	1246	1186	0.952	37	447
		6	A1	776	828	1.067	37	448
		7	A1	346	367	1.059	37	449
		8	A2	3154	2977	0.944	37	450
		9	A2	1599	1453	0.908	37	451
		10	A2	1094	1046	0.957	37	452
		11	A2	287	255	0.887	37	453
		12	E	3160	2981	0.943	37	454
		13	E	3109	2953	0.950	37	455
		14	E	2978	2776	0.932	37	456
		15	E	1612	1471	0.912	37	457
		16	E	1583	1444	0.912	37	458
		17	E	1508	1409	0.934	37	459
		18	E	1309	1275	0.974	37	460
		19	E	1164	1103	0.948	37	461
		20	E	1038	1043	1.005	37	462
		21	E	421	424	1.006	37	463
		22	E	278	281	1.012	37	464
C2F6	hexafluoroethane	1	A1g	1405	1420	1.011	38	465
		2	A1g	774	809	1.045	38	466
		3	A1g	347	349	1.006	38	467
		4	A1u	62	68	1.093	38	468
		5	A2u	1143	1117	0.977	38	469
		6	A2u	666	714	1.072	38	470
		7	Eg	1298	1237	0.953	38	471
		8	Eg	607	620	1.021	38	472
		9	Eg	365	380	1.042	38	473
		10	Eu	1328	1251	0.942	38	474
		11	Eu	501	523	1.042	38	475
		12	Eu	205	216	1.055	38	476
CH3COOCH3	methyl acetate	1	A'	3221	3035	0.942	39	477
		2	A'	3215	3031	0.943	39	478
		3	A'	3115	2966	0.952	39	479
		4	A'	3105	2964	0.955	39	480
		5	A'	1727	1771	1.026	39	481
		6	A'	1603	1460	0.911	39	482
		7	A'	1573	1440	0.915	39	483
		8	A'	1523	1430	0.939	39	484
		9	A'	1474	1375	0.933	39	485
		10	A'	1257	1248	0.993	39	486
		11	A'	1204	1159	0.963	39	487
		12	A'	1078	1060	0.983	39	488
		13	A'	974	980	1.006	39	489
		14	A'	806	844	1.047	39	490
		15	A'	633	639	1.010	39	491
		16	A'	408	429	1.052	39	492
		17	A'	270	303	1.124	39	493
		18	A"	3186	3005	0.943	39	494
		19	A"	3176	2994	0.943	39	495
		20	A"	1588	1460	0.919	39	496
		21	A"	1582	1430	0.904	39	497
		22	A"	1190	1187	0.997	39	498
		23	A"	1125	1036	0.921	39	499
		24	A"	596	607	1.018	39	500
		25	A"	174	187	1.077	39	501
		26	A"	102	136	1.335	39	502
		27	A"	90	110	1.216	39	503
CH3CH2CH2CH3	Butane	1	Ag	3153	2965	0.940	40	504
		1	A	3170	2965	0.935	40	505
		2	Ag	3080	2872	0.932	40	506
		2	A	3150	2872	0.912	40	507
		3	Ag	3073	2853	0.929	40	508
		3	A	3113	2853	0.917	40	509
		4	Ag	1606	1460	0.909	40	510
		4	A	3084	1460	0.473	40	511
		5	Ag	1586	1442	0.909	40	512
		5	A	3077	1442	0.469	40	513
		6	Ag	1494	1382	0.925	40	514
		6	A	1614	1382	0.856	40	515
		7	Ag	1436	1361	0.948	40	516
		7	A	1604	1361	0.849	40	517
		8	Ag	1213	1151	0.949	40	518
		8	A	1585	1151	0.726	40	519
		9	Ag	1057	1059	1.002	40	520
		9	A	1498	1059	0.707	40	521
		10	Ag	846	837	0.989	40	522
		10	A	1425	837	0.588	40	523
		11	Ag	436	425	0.975	40	524
		11	A	1375	425	0.309	40	525
		12	Au	3158	2968	0.940	40	526
		12	A	1257	2968	2.361	40	527
		13	Au	3125	2930	0.938	40	528
		13	A	1102	2930	2.660	40	529
		14	Au	1604	1461	0.911	40	530
		14	A	1021	1461	1.430	40	531
		15	Au	1362	1257	0.923	40	532
		15	A	863	1257	1.456	40	533
		16	Au	1028	948	0.922	40	534
		16	A	804	948	1.180	40	535
		17	Au	763	731	0.958	40	536
		17	A	336	731	2.176	40	537
		18	Au	233	194	0.833	40	538
		18	A	271	194	0.716	40	539
		19	Au	129	102	0.794	40	540
		19	A	116	102	0.878	40	541
		20	Bg	3153	2965	0.941	40	542
		20	B	3161	2965	0.938	40	543
		21	Bg	3105	2912	0.938	40	544
		21	B	3152	2912	0.924	40	545
		22	Bg	1603	1460	0.911	40	546
		22	B	3120	1460	0.468	40	547
		23	Bg	1400	1300	0.929	40	548
		23	B	3082	1300	0.422	40	549
		24	Bg	1279	1180	0.923	40	550
		24	B	3074	1180	0.384	40	551
		25	Bg	858	803	0.936	40	552
		25	B	1608	803	0.499	40	553
		26	Bg	272	225	0.828	40	554
		26	B	1601	225	0.141	40	555
		27	Bu	3153	2968	0.941	40	556
		27	B	1586	2968	1.871	40	557
		28	Bu	3082	2870	0.931	40	558
		28	B	1487	2870	1.930	40	559
		29	Bu	3078	2853	0.927	40	560
		29	B	1445	2853	1.974	40	561
		30	Bu	1609	1461	0.908	40	562
		30	B	1360	1461	1.075	40	563
		31	Bu	1593	1461	0.917	40	564
		31	B	1207	1461	1.210	40	565
		32	Bu	1492	1379	0.924	40	566
		32	B	1034	1379	1.334	40	567
		33	Bu	1391	1290	0.927	40	568
		33	B	961	1290	1.342	40	569
		34	Bu	1047	1009	0.964	40	570
		34	B	782	1009	1.290	40	571
		35	Bu	987	964	0.977	40	572
		35	B	448	964	2.151	40	573
		36	Bu	269	271	1.009	40	574
		36	B	227	271	1.194	40	575
CH2CHCHCH2	1,3-Butadiene	1	Ag	3261	3087	0.947	41	576
		2	Ag	3174	3003	0.946	41	577
		3	Ag	3154	2992	0.949	41	578
		4	Ag	1694	1630	0.962	41	579
		5	Ag	1552	1438	0.927	41	580
		6	Ag	1364	1280	0.938	41	581
		7	Ag	1257	1196	0.951	41	582
		8	Ag	897	894	0.997	41	583
		9	Ag	537	512	0.953	41	584
		10	Au	1056	1013	0.959	41	585
		11	Au	947	908	0.958	41	586
		12	Au	528	522	0.989	41	587
		13	Au	148	162	1.093	41	588
		14	Bg	1007	976	0.969	41	589
		15	Bg	947	912	0.963	41	590
		16	Bg	776	770	0.992	41	591
		17	Bu	3261	3101	0.951	41	592
		18	Bu	3173	3055	0.963	41	593
		19	Bu	3163	2984	0.943	41	594
		20	Bu	1653	1596	0.966	41	595
		21	Bu	1481	1381	0.933	41	596
		22	Bu	1384	1294	0.935	41	597
		23	Bu	1065	990	0.930	41	598
		24	Bu	308	301	0.979	41	599
CH2ClCH2Cl	Ethane, 1,2-dichloro-	1	Ag	3182	2957	0.929	42	600
		2	Ag	1572	1445	0.919	42	601
		3	Ag	1366	1304	0.955	42	602
		4	Ag	1062	1052	0.991	42	603
		5	Ag	707	754	1.066	42	604
		6	Ag	284	300	1.058	42	605
		7	Au	3274	3005	0.918	42	606
		8	Au	1168	1123	0.962	42	607
		9	Au	802	773	0.964	42	608
		10	Au	115	123	1.069	42	609
		11	Bg	3253	3005	0.924	42	610
		12	Bg	1360	1264	0.929	42	611
		13	Bg	994	989	0.995	42	612
		14	Bu	3190	2983	0.935	42	613
		15	Bu	1573	1461	0.929	42	614
		16	Bu	1291	1232	0.954	42	615
		17	Bu	661	728	1.102	42	616
		18	Bu	207	222	1.072	42	617
C3H3N	acrylonitrile	1	A'	3283	3125	0.952	43	618
		2	A'	3212	3078	0.958	43	619
		3	A'	3189	3042	0.954	43	620
		4	A'	2138	2239	1.047	43	621
		5	A'	1666	1615	0.969	43	622
		6	A'	1519	1416	0.932	43	623
		7	A'	1381	1282	0.929	43	624
		8	A'	1162	1096	0.943	43	625
		9	A'	863	869	1.006	43	626
		10	A'	612	570	0.932	43	627
		11	A'	261	242	0.927	43	628
		12	A"	1033	972	0.941	43	629
		13	A"	986	954	0.967	43	630
		14	A"	750	683	0.910	43	631
		15	A"	379	362	0.955	43	632
C3H6O	2-Propen-1-ol	1	A	3508	3675	1.048	44	633
		2	A	3261	3102	0.951	44	634
		3	A	3208	3022	0.942	44	635
		4	A	3172	2995	0.944	44	636
		5	A	3062	2934	0.958	44	637
		6	A	3028	2866	0.947	44	638
		7	A	1698	1654	0.974	44	639
		8	A	1617	1453	0.898	44	640
		9	A	1537	1414	0.920	44	641
		10	A	1480	1384	0.935	44	642
		11	A	1363	1320	0.968	44	643
		12	A	1301	1293	0.994	44	644
		13	A	1272	1191	0.936	44	645
		14	A	1179	1132	0.959	44	646
		15	A	1052	1110	1.055	44	647
		16	A	1042	1038	0.996	44	648
		17	A	999	995	0.996	44	649
		18	A	968	919	0.949	44	650
		19	A	919	885	0.963	44	651
		20	A	645	606	0.940	44	652
		21	A	463	554	1.198	44	653
		22	A	315	377	1.199	44	654
		23	A	283	277	0.979	44	655
		24	A	98	188	1.912	44	656
C2H2O2	Ethanedial	1	Ag	3023	2843	0.940	45	657
		2	Ag	1599	1745	1.091	45	658
		3	Ag	1395	1338	0.959	45	659
		4	Ag	1020	1065	1.044	45	660
		5	Ag	541	551	1.018	45	661
		6	Au	873	801	0.918	45	662
		7	Au	203	127	0.624	45	663
		8	Bg	1105	1048	0.948	45	664
		9	Bu	3022	2835	0.938	45	665
		10	Bu	1575	1732	1.100	45	666
		11	Bu	1374	1312	0.955	45	667
		12	Bu	311	339	1.090	45	668
CH3OCHO	methyl formate	1	A'	3230	3045	0.943	46	669
		2	A'	3125	2969	0.950	46	670
		3	A'	3108	2943	0.947	46	671
		4	A'	1678	1754	1.045	46	672
		5	A'	1601	1454	0.908	46	673
		6	A'	1517	1445	0.952	46	674
		7	A'	1439	1371	0.953	46	675
		8	A'	1208	1207	0.999	46	676
		9	A'	1161	1166	1.005	46	677
		10	A'	898	925	1.030	46	678
		11	A'	755	767	1.016	46	679
		12	A'	289	318	1.102	46	680
		13	A"	3181	3012	0.947	46	681
		14	A"	1589	1443	0.908	46	682
		15	A"	1192	1168	0.980	46	683
		16	A"	1054	1032	0.979	46	684
		17	A"	331	332	1.003	46	685
		18	A"	92	130	1.412	46	686
C6H12	Cyclohexane	1	A1g	3113	2930	0.941	47	687
		1	A	3147	2930	0.931	47	688
		2	A1g	3070	2852	0.929	47	689
		2	A	3128	2852	0.912	47	690
		3	A1g	1596	1465	0.918	47	691
		3	A	3114	1465	0.470	47	692
		4	A1g	1228	1157	0.942	47	693
		4	A	3090	1157	0.374	47	694
		5	A1g	799	802	1.004	47	695
		5	A	3084	802	0.260	47	696
		6	A1g	390	383	0.983	47	697
		6	A	3078	383	0.124	47	698
		7	A1u	1420	1383	0.974	47	699
		7	A	1607	1383	0.861	47	700
		8	A1u	1190	1157	0.972	47	701
		8	A	1603	1157	0.722	47	702
		9	A1u	1085	1057	0.975	47	703
		9	A	1580	1057	0.669	47	704
		10	A2g	1423	1437	1.010	47	705
		10	A	1423	1437	1.010	47	706
		11	A2g	1140	1090	0.956	47	707
		11	A	1412	1090	0.772	47	708
		12	A2u	3132	2915	0.931	47	709
		12	A	1391	2915	2.096	47	710
		13	A2u	3067	2860	0.932	47	711
		13	A	1357	2860	2.107	47	712
		14	A2u	1590	1437	0.904	47	713
		14	A	1313	1437	1.094	47	714
		15	A2u	1078	1030	0.955	47	715
		15	A	1306	1030	0.789	47	716
		16	A2u	536	523	0.976	47	717
		16	A	1067	523	0.490	47	718
		17	Eg	3120	2930	0.939	47	719
		17	A	1040	2930	2.816	47	720
		18	Eg	3068	2897	0.944	47	721
		19	A	933	2897	3.104	47	722
		19	Eg	1578	1443	0.914	47	723
		21	A	803	1443	1.797	47	724
		20	Eg	1425	1347	0.945	47	725
		23	A	440	1347	3.062	47	726
		21	Eg	1335	1266	0.948	47	727
		25	A	126	1266	10.036	47	728
		22	Eg	1053	1027	0.975	47	729
		27	B	3128	1027	0.328	47	730
		23	Eg	821	785	0.956	47	731
		29	B	3088	785	0.254	47	732
		24	Eg	441	426	0.966	47	733
		31	B	3075	426	0.139	47	734
		25	Eu	3111	2933	0.943	47	735
		33	B	1585	2933	1.851	47	736
		26	Eu	3068	2863	0.933	47	737
		35	B	1439	2863	1.990	47	738
		27	Eu	1578	1457	0.923	47	739
		37	B	1423	1457	1.024	47	740
		28	Eu	1439	1355	0.942	47	741
		39	B	1218	1355	1.113	47	742
		29	Eu	1348	1261	0.935	47	743
		41	B	1174	1261	1.074	47	744
		30	Eu	961	907	0.944	47	745
		43	B	1056	907	0.859	47	746
		31	Eu	861	863	1.003	47	747
		45	B	857	863	1.007	47	748
		32	Eu	240	248	1.034	47	749
		47	B	567	248	0.438	47	750
CH2CHCH3	Propene	1	A'	3259	3090	0.948	48	751
		2	A'	3182	3013	0.947	48	752
		3	A'	3170	2991	0.944	48	753
		4	A'	3148	2954	0.938	48	754
		5	A'	3074	2871	0.934	48	755
		6	A'	1701	1650	0.970	48	756
		7	A'	1600	1470	0.919	48	757
		8	A'	1531	1420	0.928	48	758
		9	A'	1494	1378	0.922	48	759
		10	A'	1386	1297	0.935	48	760
		11	A'	1236	1171	0.948	48	761
		12	A'	1011	963	0.953	48	762
		13	A'	912	920	1.008	48	763
		14	A'	444	428	0.965	48	764
		15	A"	3137	2954	0.942	48	765
		16	A"	1587	1443	0.909	48	766
		17	A"	1136	1045	0.920	48	767
		18	A"	1054	991	0.940	48	768
		19	A"	960	912	0.950	48	769
		20	A"	598	578	0.966	48	770
		21	A"	190	174	0.916	48	771
CH3OCH3	Dimethyl ether	1	A1	3178	2996	0.943	49	772
		2	A1	3038	2817	0.927	49	773
		3	A1	1623	1464	0.902	49	774
		4	A1	1559	1452	0.931	49	775
		5	A1	1267	1244	0.982	49	776
		6	A1	877	928	1.058	49	777
		7	A1	406	418	1.029	49	778
		8	A2	3083	2952	0.958	49	779
		9	A2	1587	1464	0.923	49	780
		10	A2	1177	1150	0.977	49	781
		11	A2	246	203	0.825	49	782
		12	B1	3081	2925	0.949	49	783
		13	B1	1594	1464	0.918	49	784
		14	B1	1208	1179	0.976	49	785
		15	B1	249	242	0.974	49	786
		16	B2	3176	2996	0.943	49	787
		17	B2	3033	2817	0.929	49	788
		18	B2	1610	1464	0.909	49	789
		19	B2	1516	1452	0.958	49	790
		20	B2	1176	1227	1.043	49	791
		21	B2	1087	1102	1.014	49	792
CH2C(CH3)CH3	1-Propene, 2-methyl-	1	A1	3166	2989	0.944	50	793
		2	A1	3154	2941	0.932	50	794
		3	A1	3071	2911	0.948	50	795
		4	A1	1716	1661	0.968	50	796
		5	A1	1601	1470	0.918	50	797
		6	A1	1523	1416	0.930	50	798
		7	A1	1496	1366	0.913	50	799
		8	A1	1134	1064	0.939	50	800
		9	A1	791	801	1.013	50	801
		10	A1	383	383	0.999	50	802
		11	A2	3128	2970	0.949	50	803
		12	A2	1577	1459	0.925	50	804
		13	A2	1086	1076	0.991	50	805
		14	A2	726			50	806
		15	A2	180	193	1.074	50	807
		16	B1	3132	2945	0.940	50	808
		17	B1	1592	1444	0.907	50	809
		18	B1	1170	1079	0.922	50	810
		19	B1	933	890	0.954	50	811
		20	B1	429	429	0.999	50	812
		21	B1	198	196	0.988	50	813
		22	B2	3248	3086	0.950	50	814
		23	B2	3152	2980	0.945	50	815
		24	B2	3068	2893	0.943	50	816
		25	B2	1594	1458	0.915	50	817
		26	B2	1483	1381	0.932	50	818
		27	B2	1318	1282	0.972	50	819
		28	B2	1033	1043	1.010	50	820
		29	B2	980	974	0.994	50	821
		30	B2	449	430	0.958	50	822
CH3CH2CHO	Propanal	1	A'	3178	2981	0.938	51	823
		2	A'	3104	2904	0.936	51	824
		3	A'	3078	2895	0.941	51	825
		4	A'	2964	2809	0.948	51	826
		5	A'	1643	1743	1.061	51	827
		6	A'	1599	1460	0.913	51	828
		7	A'	1556	1416	0.910	51	829
		8	A'	1503	1390	0.925	51	830
		9	A'	1459	1376	0.943	51	831
		10	A'	1391	1335	0.960	51	832
		11	A'	1133	1093	0.965	51	833
		12	A'	1027	993	0.967	51	834
		13	A'	849	848	0.999	51	835
		14	A'	688	668	0.970	51	836
		15	A'	276	271	0.983	51	837
		16	A"	3181	2992	0.940	51	838
		17	A"	3113	2942	0.945	51	839
		18	A"	1603	1451	0.905	51	840
		19	A"	1347	1250	0.928	51	841
		20	A"	1200	1118	0.931	51	842
		21	A"	950	892	0.939	51	843
		22	A"	728	660	0.906	51	844
		23	A"	239	220	0.922	51	845
		24	A"	132	135	1.019	51	846
CO2	Carbon dioxide	1	Σg	1241	1333	1.074	52	847
		2	Σu	2347	2349	1.001	52	848
		3	Πu	552	667	1.208	52	849
C5H8	Cyclopentene	1	A'	3244	3066	0.945	53	850
		2	A'	3168	2958	0.934	53	851
		3	A'	3131	2916	0.931	53	852
		4	A'	3109	2902	0.933	53	853
		5	A'	3081	2852	0.926	53	854
		6	A'	1649	1616	0.980	53	855
		7	A'	1595	1467	0.920	53	856
		8	A'	1576	1449	0.920	53	857
		9	A'	1357	1302	0.959	53	858
		10	A'	1292	1284	0.994	53	859
		11	A'	1186	1213	1.023	53	860
		12	A'	1108	1048	0.945	53	861
		13	A'	961	964	1.003	53	862
		14	A'	891	962	1.080	53	863
		15	A'	840	904	1.077	53	864
		16	A'	734	692	0.943	53	865
		17	A'	634	603	0.951	53	866
		18	A'	136	254	1.870	53	867
		19	A"	3214	3039	0.945	53	868
		20	A"	3131	2967	0.948	53	869
		21	A"	3082	2927	0.950	53	870
		22	A"	1587	1467	0.925	53	871
		23	A"	1415	1432	1.012	53	872
		24	A"	1383	1356	0.980	53	873
		25	A"	1364	1302	0.954	53	874
		26	A"	1257	1297	1.032	53	875
		27	A"	1219	1207	0.990	53	876
		28	A"	1037	1113	1.073	53	877
		29	A"	975	1082	1.110	53	878
		30	A"	935	937	1.002	53	879
		31	A"	889	800	0.900	53	880
		32	A"	795	702	0.882	53	881
		33	A"	392	387	0.988	53	882
C2H5N	Aziridine	1	A'	3358	3338	0.994	54	883
		2	A'	3297	3079	0.934	54	884
		3	A'	3194	3015	0.944	54	885
		4	A'	1590	1482	0.932	54	886
		5	A'	1325	1237	0.934	54	887
		6	A'	1193	1211	1.015	54	888
		7	A'	1102	1090	0.989	54	889
		8	A'	1020	998	0.979	54	890
		9	A'	858	856	0.998	54	891
		10	A'	712	773	1.086	54	892
		11	A"	3283	3079	0.938	54	893
		12	A"	3186	3015	0.946	54	894
		13	A"	1579	1463	0.926	54	895
		14	A"	1297	1268	0.978	54	896
		15	A"	1206	1131	0.938	54	897
		16	A"	1145	1095	0.956	54	898
		17	A"	915	904	0.988	54	899
		18	A"	763	817	1.070	54	900
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A1	3303	3077	0.932	55	901
		2	A1	1658	1587	0.957	55	902
		3	A1	1237	1179	0.953	55	903
		4	A1	623	711	1.141	55	904
		5	A1	166	173	1.044	55	905
		6	A2	963	876	0.909	55	906
		7	A2	403	406	1.008	55	907
		8	B1	753	697	0.926	55	908
		9	B2	3276	3072	0.938	55	909
		10	B2	1345	1303	0.969	55	910
		11	B2	781	857	1.098	55	911
		12	B2	525	571	1.088	55	912
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	1	Ag	3310	3073	0.928	56	913
		2	Ag	1653	1578	0.955	56	914
		3	Ag	1323	1274	0.963	56	915
		4	Ag	766	846	1.105	56	916
		5	Ag	322	350	1.087	56	917
		6	Au	973	900	0.925	56	918
		7	Au	204	227	1.111	56	919
		8	Bg	822	763	0.928	56	920
		9	Bu	3305	3090	0.935	56	921
		10	Bu	1249	1200	0.961	56	922
		11	Bu	719	828	1.151	56	923
		12	Bu	224	250	1.114	56	924
C8H8	cubane	1	A1g	3213	2995	0.932	57	925
		2	A1g	988	1002	1.014	57	926
		3	A2u	3167	2978	0.940	57	927
		4	A2u	1029	839	0.815	57	928
		5	Eg	1137	1083	0.953	57	929
		6	Eg	924	912	0.987	57	930
		7	Eu	1133	1151	1.016	57	931
		8	Eu	583	617	1.058	57	932
		9	T1g	1191	1130	0.949	57	933
		10	T1u	3188	2978	0.934	57	934
		11	T1u	1276	1230	0.964	57	935
		12	T1u	847	853	1.007	57	936
		13	T2g	3177	2970	0.935	57	937
		14	T2g	1208	1182	0.978	57	938
		15	T2g	820	821	1.002	57	939
		16	T2g	651	665	1.021	57	940
		17	T2u	1079	1036	0.960	57	941
		18	T2u	837	829	0.991	57	942
C4H4N2	Pyrazine	1	Ag	3237	3055	0.944	58	943
		2	Ag	1538	1580	1.027	58	944
		3	Ag	1272	1233	0.969	58	945
		4	Ag	979	1016	1.038	58	946
		5	Ag	626	602	0.961	58	947
		6	Au	1018	960	0.943	58	948
		7	Au	353	350	0.992	58	949
		8	B1g	966	927	0.959	58	950
		9	B1u	3213	3012	0.937	58	951
		10	B1u	1504	1483	0.986	58	952
		11	B1u	1157	1130	0.976	58	953
		12	B1u	986	1018	1.033	58	954
		13	B2g	1011	983	0.972	58	955
		14	B2g	791	756	0.956	58	956
		15	B2u	3229	3069	0.951	58	957
		16	B2u	1443	1411	0.978	58	958
		17	B2u	1153	1149	0.996	58	959
		18	B2u	1048	1063	1.014	58	960
		19	B3g	3209	3040	0.947	58	961
		20	B3g	1468	1525	1.039	58	962
		21	B3g	1383	1346	0.973	58	963
		22	B3g	725	704	0.971	58	964
		23	B3u	820	785	0.957	58	965
		24	B3u	441	418	0.949	58	966
N2H4	Hydrazine	1	A	3519	3398	0.966	59	967
		2	A	3392	3329	0.981	59	968
		3	A	1772	1642	0.927	59	969
		4	A	1337	1275	0.954	59	970
		5	A	1126	1076	0.955	59	971
		6	A	763	780	1.022	59	972
		7	A	394	377	0.955	59	973
		8	B	3525	3350	0.950	59	974
		9	B	3378	3314	0.981	59	975
		10	B	1753	1628	0.929	59	976
		11	B	1318	1275	0.968	59	977
		12	B	1003	966	0.963	59	978
CF2O	Carbonic difluoride	1	A1	1893	1928	1.018	60	979
		2	A1	936	965	1.031	60	980
		3	A1	555	584	1.052	60	981
		4	B1	730	774	1.060	60	982
		5	B2	1285	1249	0.972	60	983
		6	B2	616	626	1.017	60	984
C2N2	Cyanogen	1	Σg	2236	2330	1.042	61	985
		2	Σg	838	846	1.010	61	986
		3	Σu	1996	2158	1.081	61	987
		4	Πg	730	503	0.689	61	988
		5	Πu	298	234	0.786	61	989
CH2CCH2	allene	1	A1	3173	3015	0.950	62	990
		2	A1	1564	1443	0.923	62	991
		3	A1	1101	1073	0.975	62	992
		4	B1	930	865	0.930	62	993
		5	B2	3174	3007	0.947	62	994
		6	B2	2032	1957	0.963	62	995
		7	B2	1533	1398	0.912	62	996
		8	E	3248	3086	0.950	62	997
		9	E	1106	999	0.903	62	998
		10	E	937	841	0.897	62	999
		11	E	329	355	1.078	62	1000
CH2CO	Ketene	1	A1	3237	3070	0.949	63	1001
		2	A1	2162	2152	0.995	63	1002
		3	A1	1499	1388	0.926	63	1003
		4	A1	1154	1118	0.969	63	1004
		5	B1	705	588	0.835	63	1005
		6	B1	571	528	0.925	63	1006
		7	B2	3327	3166	0.952	63	1007
		8	B2	1085	977	0.900	63	1008
		9	B2	481	433	0.901	63	1009
OCS	Carbonyl sulfide	1	Σ	1986	2062	1.038	64	1010
		2	Σ	803	859	1.070	64	1011
		3	Π	506	520	1.028	64	1012
CH3CCCH3	2-Butyne	1	A1'	3080	2916	0.947	65	1013
		2	A1'	2286	2240	0.980	65	1014
		3	A1'	1502	1380	0.919	65	1015
		4	A1'	689	725	1.052	65	1016
		6	A2"	3080	2938	0.954	65	1017
		7	A2"	1495	1382	0.924	65	1018
		8	A2"	1123	1152	1.026	65	1019
		9	E'	3144	2973	0.946	65	1020
		10	E'	1591	1456	0.915	65	1021
		11	E'	1130	1054	0.932	65	1022
		12	E'	184	213	1.156	65	1023
		13	E"	3144	2966	0.943	65	1024
		14	E"	1590	1448	0.911	65	1025
		15	E"	1101	1029	0.935	65	1026
		16	E"	214	371	1.731	65	1027
C3H6O	Oxetane	1	A1	3142	2959	0.942	66	1028
		2	A1	3119	2930	0.939	66	1029
		3	A1	1633	1473	0.902	66	1030
		4	A1	1571	1461	0.930	66	1031
		5	A1	1388	1342	0.967	66	1032
		6	A1	993	1134	1.142	66	1033
		7	A1	843	1018	1.208	66	1034
		8	A1	782	908	1.162	66	1035
		9	A2	3172	3000	0.946	66	1036
		10	A2	1295	1283	0.990	66	1037
		11	A2	1150	1185	1.030	66	1038
		12	A2	891	986	1.107	66	1039
		13	B1	3210	3007	0.937	66	1040
		14	B1	3169	2940	0.928	66	1041
		15	B1	1232	1225	0.995	66	1042
		16	B1	1110	1142	1.028	66	1043
		17	B1	786	836	1.064	66	1044
		18	B1	26	90	3.484	66	1045
		19	B2	3113	2966	0.953	66	1046
		20	B2	1606	1508	0.939	66	1047
		21	B2	1329	1458	1.097	66	1048
		22	B2	1308	1363	1.042	66	1049
		23	B2	967	1228	1.269	66	1050
		24	B2	909	936	1.030	66	1051
ClCN	chlorocyanogen	1	Σ	2061	2216	1.075	67	1052
		2	Σ	629	744	1.183	67	1053
		3	Π	424	378	0.892	67	1054
C5H6	1,3-Cyclopentadiene	1	A1	3272	3091	0.945	68	1055
		2	A1	3241	3075	0.949	68	1056
		3	A1	3090	2886	0.934	68	1057
		4	A1	1544	1500	0.972	68	1058
		5	A1	1507	1378	0.914	68	1059
		6	A1	1412	1365	0.967	68	1060
		7	A1	1176	1106	0.940	68	1061
		8	A1	974	994	1.021	68	1062
		9	A1	892	915	1.026	68	1063
		10	A1	844	802	0.950	68	1064
		11	A2	1186	1100	0.927	68	1065
		12	A2	904	941	1.041	68	1066
		13	A2	721	700	0.971	68	1067
		14	A2	524	516	0.984	68	1068
		15	B1	3132	2900	0.926	68	1069
		16	B1	972	925	0.951	68	1070
		17	B1	933	891	0.955	68	1071
		18	B1	680	664	0.976	68	1072
		19	B1	357	350	0.982	68	1073
		20	B2	3261	3105	0.952	68	1074
		21	B2	3232	3043	0.941	68	1075
		22	B2	1598	1580	0.988	68	1076
		23	B2	1361	1292	0.949	68	1077
		24	B2	1271	1239	0.975	68	1078
		25	B2	1162	1090	0.938	68	1079
		26	B2	963	959	0.996	68	1080
		27	B2	837	805	0.962	68	1081
CH3COF	Acetyl fluoride	1	A'	3227	3043	0.943	69	1082
		2	A'	3117	2955	0.948	69	1083
		3	A'	1804	1870	1.037	69	1084
		4	A'	1573	1440	0.916	69	1085
		5	A'	1488	1378	0.926	69	1086
		6	A'	1246	1188	0.954	69	1087
		7	A'	1042	1000	0.960	69	1088
		8	A'	828	826	0.998	69	1089
		9	A'	588	598	1.016	69	1090
		10	A'	392	420	1.071	69	1091
		11	A"	3184	3004	0.943	69	1092
		12	A"	1581	1437	0.909	69	1093
		13	A"	1135	1054	0.929	69	1094
		14	A"	575	567	0.987	69	1095
		15	A"	148	123	0.830	69	1096
CH3CHCHCH3	2-Butene, (Z)-	1	A1	3189	3033	0.951	70	1097
		2	A1	3172	2965	0.935	70	1098
		3	A1	3081	2878	0.934	70	1099
		4	A1	1712	1669	0.975	70	1100
		5	A1	1599	1448	0.906	70	1101
		6	A1	1501	1397	0.931	70	1102
		7	A1	1353	1261	0.932	70	1103
		8	A1	1071	986	0.921	70	1104
		9	A1	856	880	1.028	70	1105
		10	A1	311	290	0.933	70	1106
		11	A2	3132	2988	0.954	70	1107
		12	A2	1589	1464	0.921	70	1108
		13	A2	1125	1037	0.922	70	1109
		14	A2	1025	880	0.859	70	1110
		15	A2	387	396	1.023	70	1111
		17	B1	3132	2965	0.947	70	1112
		18	B1	1594	1448	0.908	70	1113
		19	B1	1134	986	0.870	70	1114
		20	B1	719	673	0.936	70	1115
		22	B2	3168	3033	0.957	70	1116
		23	B2	3150	2965	0.941	70	1117
		24	B2	3078	2900	0.942	70	1118
		25	B2	1595	1448	0.908	70	1119
		26	B2	1490	1420	0.953	70	1120
		27	B2	1481	1397	0.943	70	1121
		28	B2	1195	1135	0.949	70	1122
		29	B2	979	986	1.008	70	1123
		30	B2	590	583	0.989	70	1124
CH2CCHCH3	1,2-Butadiene	1	A'	3176	3061	0.964	71	1125
		2	A'	3165	3010	0.951	71	1126
		3	A'	3161	2965	0.938	71	1127
		4	A'	3080	2905	0.943	71	1128
		5	A'	2037	1970	0.967	71	1129
		6	A'	1601	1453	0.907	71	1130
		7	A'	1558	1437	0.922	71	1131
		8	A'	1489	1389	0.933	71	1132
		9	A'	1422	1330	0.936	71	1133
		10	A'	1170	1132	0.968	71	1134
		11	A'	1129	1074	0.951	71	1135
		12	A'	940	876	0.932	71	1136
		13	A'	873	859	0.984	71	1137
		14	A'	571	555	0.972	71	1138
		15	A'	197	210	1.067	71	1139
		16	A"	3238	3061	0.945	71	1140
		17	A"	3143	2965	0.943	71	1141
		18	A"	1590	1453	0.914	71	1142
		19	A"	1131	1110	0.981	71	1143
		20	A"	1106	1011	0.914	71	1144
		21	A"	947	842	0.889	71	1145
		22	A"	557	523	0.939	71	1146
		23	A"	296	322	1.089	71	1147
C5H8	1,4-Pentadiene	1	A	3256	3080	0.946	72	1148
		2	A	3180	3012	0.947	72	1149
		3	A	3167	3012	0.951	72	1150
		4	A	3059	2900	0.948	72	1151
		5	A	1696	1644	0.969	72	1152
		6	A	1562	1433	0.917	72	1153
		7	A	1534	1413	0.921	72	1154
		8	A	1374	1295	0.942	72	1155
		9	A	1315	1263	0.960	72	1156
		10	A	1125	1120	0.995	72	1157
		11	A	1047	995	0.950	72	1158
		12	A	964	918	0.952	72	1159
		13	A	929	876	0.943	72	1160
		14	A	684	562	0.821	72	1161
		15	A	382	421	1.103	72	1162
		16	A	313	137	0.438	72	1163
		17	A	84	102	1.216	72	1164
		18	B	3256	3080	0.946	72	1165
		19	B	3180	3012	0.947	72	1166
		20	B	3167	3012	0.951	72	1167
		21	B	3107	2982	0.960	72	1168
		22	B	1682	1640	0.975	72	1169
		23	B	1525	1413	0.927	72	1170
		24	B	1376	1314	0.955	72	1171
		25	B	1362	1280	0.940	72	1172
		26	B	1201	1060	0.883	72	1173
		27	B	1048	995	0.950	72	1174
		28	B	966	995	1.030	72	1175
		29	B	962	920	0.956	72	1176
		30	B	925	760	0.822	72	1177
		31	B	616	721	1.170	72	1178
		32	B	463	421	0.909	72	1179
		33	B	88	331	3.778	72	1180
CH3F	Methyl fluoride	1	A1	3095	2930	0.947	73	1181
		2	A1	1590	1464	0.921	73	1182
		3	A1	1066	1049	0.984	73	1183
		4	E	3163	3006	0.950	73	1184
		5	E	1610	1467	0.911	73	1185
		6	E	1214	1182	0.973	73	1186
CH3PH2	Methyl phosphine	1	A'	3203	3000	0.937	74	1187
		2	A'	3111	2938	0.944	74	1188
		3	A'	2267	2297	1.013	74	1189
		4	A'	1578	1450	0.919	74	1190
		5	A'	1429	1238	0.867	74	1191
		6	A'	1138	1086	0.954	74	1192
		7	A'	1035	977	0.944	74	1193
		8	A'	759	740	0.975	74	1194
		9	A'	651	677	1.039	74	1195
		10	A"	3198	2992	0.935	74	1196
		11	A"	2266	2312	1.020	74	1197
		12	A"	1579	1450	0.918	74	1198
		13	A"	1082	1017	0.940	74	1199
		15	A"	229	207	0.903	74	1200
CH3CHCHCH3	2-Butene, (E)-	1	Ag	3158	3011	0.953	75	1201
		2	Ag	3144	2954	0.940	75	1202
		3	Ag	3072	2874	0.935	75	1203
		4	Ag	1721	1680	0.976	75	1204
		5	Ag	1594	1457	0.914	75	1205
		6	Ag	1494	1385	0.927	75	1206
		7	Ag	1390	1309	0.942	75	1207
		8	Ag	1198	1146	0.956	75	1208
		9	Ag	886	866	0.978	75	1209
		10	Ag	511	501	0.981	75	1210
		11	Au	3133	2960	0.945	75	1211
		12	Au	1586	1449	0.914	75	1212
		13	Au	1137	1057	0.929	75	1213
		14	Au	1027	964	0.939	75	1214
		15	Au	247	224	0.909	75	1215
		17	Bg	3133	2954	0.943	75	1216
		18	Bg	1586	1457	0.918	75	1217
		19	Bg	1128	1039	0.921	75	1218
		20	Bg	763	750	0.983	75	1219
		22	Bu	3167	3021	0.954	75	1220
		23	Bu	3142	2960	0.942	75	1221
		24	Bu	3072	2899	0.944	75	1222
		25	Bu	1603	1449	0.904	75	1223
		26	Bu	1494	1393	0.933	75	1224
		27	Bu	1398	1311	0.938	75	1225
		28	Bu	1073	1072	0.999	75	1226
		29	Bu	1029	987	0.959	75	1227
		30	Bu	291	261	0.896	75	1228
CH3SSCH3	Disulfide, dimethyl	1	A	3234	2990	0.924	76	1229
		2	A	3213	2983	0.929	76	1230
		3	A	3118	2913	0.934	76	1231
		4	A	1570	1426	0.908	76	1232
		5	A	1563	1419	0.908	76	1233
		6	A	1429	1311	0.918	76	1234
		7	A	1008	955	0.947	76	1235
		8	A	1007	949	0.942	76	1236
		9	A	642	694	1.081	76	1237
		10	A	417	509	1.221	76	1238
		11	A	195	240	1.229	76	1239
		12	A	138	134	0.973	76	1240
		13	A	79	117	1.486	76	1241
		14	B	3234	2990	0.924	76	1242
		15	B	3212	2983	0.929	76	1243
		16	B	3118	2915	0.935	76	1244
		17	B	1574	1430	0.908	76	1245
		18	B	1557	1415	0.909	76	1246
		19	B	1421	1303	0.917	76	1247
		20	B	1013	955	0.943	76	1248
		21	B	1004	949	0.945	76	1249
		22	B	639	691	1.082	76	1250
		23	B	229	274	1.198	76	1251
		24	B	151	134	0.887	76	1252
CO	Carbon monoxide	1	Σ	1942	2170	1.117	77	1253
		1	Σ	1942	1743	0.898	77	1254
C3H7N	Cyclopropylamine	1	A'	3439	3348	0.974	78	1255
		2	A'	3315	3100	0.935	78	1256
		3	A'	3211	3032	0.944	78	1257
		4	A'	3131	2975	0.950	78	1258
		5	A'	1756	1617	0.921	78	1259
		6	A'	1556	1456	0.936	78	1260
		7	A'	1443	1374	0.952	78	1261
		8	A'	1220	1214	0.995	78	1262
		9	A'	1194	1168	0.978	78	1263
		10	A'	1135	1150	1.013	78	1264
		11	A'	1003	1020	1.017	78	1265
		12	A'	834	989	1.185	78	1266
		13	A'	788	805	1.021	78	1267
		14	A'	764	762	0.997	78	1268
		15	A'	408	408	1.000	78	1269
		16	A"	3539	3412	0.964	78	1270
		17	A"	3300	3100	0.939	78	1271
		18	A"	3204	3023	0.943	78	1272
		19	A"	1539	1424	0.925	78	1273
		20	A"	1318	1104	0.838	78	1274
		21	A"	1245	1045	0.839	78	1275
		22	A"	1199	1026	0.855	78	1276
		23	A"	1145	940	0.821	78	1277
		24	A"	915	884	0.966	78	1278
		25	A"	848	830	0.978	78	1279
		26	A"	411	396	0.963	78	1280
		27	A"	295	254	0.860	78	1281
C4H6	Cyclobutene	1	A1	3270	3060	0.936	79	1282
		2	A1	3124	2935	0.939	79	1283
		3	A1	1593	1570	0.986	79	1284
		4	A1	1553	1450	0.934	79	1285
		5	A1	1242	1276	1.027	79	1286
		6	A1	1148	1186	1.033	79	1287
		7	A1	975	1113	1.141	79	1288
		8	A1	828	886	1.070	79	1289
		9	A2	3173	2955	0.931	79	1290
		10	A2	1205	1276	1.059	79	1291
		11	A2	1057	1081	1.022	79	1292
		12	A2	919	850	0.924	79	1293
		13	A2	301	325	1.079	79	1294
		14	B1	3189	2955	0.927	79	1295
		15	B1	1147	1074	0.936	79	1296
		16	B1	904	846	0.936	79	1297
		17	B1	676	635	0.940	79	1298
		18	B2	3233	3047	0.943	79	1299
		19	B2	3117	2916	0.935	79	1300
		20	B2	1561	1427	0.914	79	1301
		21	B2	1339	1294	0.967	79	1302
		22	B2	1274	1214	0.953	79	1303
		23	B2	885	888	1.003	79	1304
		24	B2	844	740	0.877	79	1305
H2CS	Thioformaldehyde	1	A1	3168	2971	0.938	80	1306
		2	A1	1575	1456	0.924	80	1307
		3	A1	992	1059	1.068	80	1308
		4	B1	1038	990	0.954	80	1309
		5	B2	3271	3025	0.925	80	1310
		6	B2	1054	991	0.941	80	1311
CH3SiH3	methyl silane	1	A1	3088	2898	0.939	81	1312
		2	A1	2198	2166	0.985	81	1313
		3	A1	1412	1260	0.892	81	1314
		4	A1	949	940	0.991	81	1315
		5	A1	691	700	1.014	81	1316
		6	A2	186	187	1.007	81	1317
		7	E	3170	2982	0.941	81	1318
		8	E	2198	2169	0.987	81	1319
		9	E	1565	1403	0.896	81	1320
		10	E	979	980	1.001	81	1321
		11	E	961	868	0.904	81	1322
		12	E	538	540	1.004	81	1323
BeO	beryllium oxide	1	Σ	1325	1457	1.100	82	1324
MgO	magnesium oxide	1	Σ	1251	785	0.628	83	1325
NaOH	sodium hydroxide	1	Σ	3643	3637	0.998	84	1326
		2	Σ	672	540	0.803	84	1327
		3	Π	336	300	0.894	84	1328
H2	Hydrogen diatomic	1	Σg	4552	4401	0.967	85	1329
Si2H6	disilane	1	A1g	2205	2152	0.976	86	1330
		2	A1g	922	909	0.986	86	1331
		3	A1g	395	434	1.098	86	1332
		4	A1u	127	131	1.029	86	1333
		5	A2u	2194	2154	0.982	86	1334
		6	A2u	850	844	0.992	86	1335
		7	Eg	2208	2155	0.976	86	1336
		8	Eg	950	929	0.978	86	1337
		9	Eg	641	625	0.975	86	1338
		10	Eu	2215	2179	0.983	86	1339
		11	Eu	964	940	0.975	86	1340
		12	Eu	380	379	0.998	86	1341
CH2NH	Methanimine	1	A'	3287	3263	0.993	87	1342
		2	A'	3195	3024	0.947	87	1343
		3	A'	3077	2914	0.947	87	1344
		4	A'	1680	1638	0.975	87	1345
		5	A'	1507	1452	0.963	87	1346
		6	A'	1379	1344	0.975	87	1347
		7	A'	1115	1058	0.949	87	1348
		8	A"	1199	1127	0.940	87	1349
		9	A"	1119	1061	0.948	87	1350
CN	Cyano radical	1	Σ	2617	2069	0.791	88	1351
CF2	Difluoromethylene	1	A1	1221	1225	1.003	89	1352
		1	A1	1105	1225	1.108	89	1353
		2	A1	617	667	1.081	89	1354
		2	A1	496	667	1.345	89	1355
		3	B2	1167	1114	0.955	89	1356
		3	B2	1347	1114	0.827	89	1357
CF3	Trifluoromethyl radical	1	A1	1070	1089	1.018	90	1358
		2	A1	665	701	1.053	90	1359
		3	E	1323	1260	0.953	90	1360
		4	E	483	509	1.053	90	1361
SF6	Sulfur Hexafluoride	1	A1g	697	774	1.109	91	1362
		2	Eg	692	642	0.928	91	1363
		3	T1u	1017	948	0.932	91	1364
		4	T1u	475	616	1.296	91	1365
		5	T2g	403	525	1.304	91	1366
		6	T2u	262	347	1.323	91	1367
HCO	Formyl radical	1	A'	3176	2434	0.767	92	1368
		2	A'	2360	1868	0.792	92	1369
		3	A'	1027	1081	1.053	92	1370
C3H4	cyclopropene	1	A1	3367	3158	0.938	93	1371
		2	A1	3163	2909	0.920	93	1372
		3	A1	1661	1653	0.995	93	1373
		4	A1	1582	1483	0.937	93	1374
		5	A1	1132	1110	0.980	93	1375
		6	A1	936	905	0.966	93	1376
		7	A2	1058	996	0.942	93	1377
		8	A2	863	820	0.950	93	1378
		9	B1	3251	2995	0.921	93	1379
		10	B1	1139	1088	0.955	93	1380
		11	B1	622	569	0.915	93	1381
		12	B2	3319	3124	0.941	93	1382
		13	B2	1141	1043	0.914	93	1383
		14	B2	1109	1011	0.912	93	1384
		15	B2	704	769	1.093	93	1385
C3H3	Propargyl radical	1	A1	3545	3322	0.937	94	1386
		6	B1	692	687	0.993	94	1387
		7	B1	604	490	0.811	94	1388
CS	carbon monosulfide	1	Σ	1103	1285	1.165	95	1389
HO2	Hydroperoxy radical	1	A'	3404	3436	1.010	96	1390
		2	A'	1504	1392	0.925	96	1391
		3	A'	1395	1098	0.787	96	1392
CH	Methylidyne	1	Σ	2738	2861	1.045	97	1393
		1	Σ	3239	2861	0.883	97	1394
		1	Σ	2738	3145	1.149	97	1395
		1	Σ	3239	3145	0.971	97	1396
		1	Σ	2738	2931	1.070	97	1397
		1	Σ	3239	2931	0.905	97	1398
OH	Hydroxyl radical	1	Σ	3378	3738	1.106	98	1399
NF2	Difluoroamino radical	1	A1	1303	1075	0.825	99	1400
		2	A1	513	573	1.116	99	1401
		3	B2	1265	942	0.745	99	1402
CF	Fluoromethylidyne	1	Σ	1277	1308	1.024	100	1403
CCl	carbon monochloride	1	Σ	656	877	1.337	101	1404
SiH2Cl2	dichlorosilane	1	A1	2295	2224	0.969	102	1405
		2	A1	944	954	1.010	102	1406
		3	A1	445	527	1.185	102	1407
		4	A1	168	188	1.121	102	1408
		5	A2	712	710	0.998	102	1409
		6	B1	2322	2237	0.963	102	1410
		7	B1	557	602	1.081	102	1411
		8	B2	878	876	0.998	102	1412
		9	B2	505	590	1.169	102	1413
C4H6	Methylenecyclopropane	1	A1	3189	3010	0.944	103	1414
		2	A1	3166	3002	0.948	103	1415
		3	A1	1821	1743	0.957	103	1416
		4	A1	1565	1437	0.918	103	1417
		5	A1	1537	1410	0.917	103	1418
		6	A1	1121	1036	0.925	103	1419
		7	A1	1000	1002	1.002	103	1420
		8	A1	701	723	1.032	103	1421
		9	A2	3269	3051	0.933	103	1422
		10	A2	1207	1144	0.948	103	1423
		11	A2	1018	937	0.921	103	1424
		12	A2	658	616	0.936	103	1425
		13	B1	3283	3071	0.936	103	1426
		14	B1	1168	1072	0.918	103	1427
		15	B1	953	889	0.932	103	1428
		16	B1	802	748	0.933	103	1429
		17	B1	320	360	1.125	103	1430
		18	B2	3246	3086	0.951	103	1431
		19	B2	3184	2999	0.942	103	1432
		20	B2	1543	1353	0.877	103	1433
		21	B2	1189	1174	0.987	103	1434
		22	B2	1143	1125	0.984	103	1435
		23	B2	899	792	0.881	103	1436
		24	B2	383	290	0.758	103	1437
HCP	HCP	1	Σ	3375	3217	0.953	104	1438
		2	Σ	1134	1278	1.127	104	1439
		3	Π	673	674	1.002	104	1440
SO2	Sulfur dioxide	1	A1	944	1151	1.220	105	1441
		2	A1	432	518	1.199	105	1442
		3	B2	1448	1362	0.940	105	1443
SO3	Sulfur trioxide	1	A1'	914	1065	1.165	106	1444
		2	A2"	316	498	1.578	106	1445
		3	E'	1368	1391	1.017	106	1446
		4	E'	427	530	1.242	106	1447
AlCl3	Aluminum trichloride	1	A1'	351	375	1.067	107	1448
		2	A2"	190	183	0.964	107	1449
		3	E'	587	595	1.014	107	1450
		4	E'	140	150	1.074	107	1451
LiCl	lithium chloride	1	Σ	617	643	1.042	108	1452
LiH	Lithium Hydride	1	Σ	1379	1405	1.019	109	1453
SiO2	silicon dioxide	2	Σu	1468	1416	0.965	110	1454
		3	Πu	42	273	6.429	110	1455
BF3	Borane, trifluoro-	1	A1'	910	888	0.976	111	1456
		2	A2"	664	691	1.040	111	1457
		3	E'	1583	1449	0.915	111	1458
		4	E'	484	480	0.991	111	1459
NaH	sodium hydride	1	Σ	1120	1172	1.046	112	1460
HCl	Hydrogen chloride	1	Σ	2680	2991	1.116	113	1461
NaCl	Sodium Chloride	1	Σ	340	365	1.073	114	1462
HF	Hydrogen fluoride	1	Σ	3755	4138	1.102	115	1463
NH3	Ammonia	1	A1	3445	3337	0.969	116	1464
		2	A1	925	950	1.027	116	1465
		3	E	3600	3444	0.957	116	1466
		4	E	1796	1627	0.906	116	1467
NaF	sodium fluoride	1	Σ	580	536	0.923	117	1468
MgH2	magnesium dihydride	2	Σu	1636	1572	0.961	118	1469
		3	Πu	489	440	0.899	118	1470
HNO3	Nitric acid	1	A'	3417	3550	1.039	119	1471
		2	A'	1743	1708	0.980	119	1472
		3	A'	1315	1331	1.012	119	1473
		4	A'	1131	1325	1.172	119	1474
		5	A'	833	879	1.055	119	1475
		6	A'	597	647	1.083	119	1476
		7	A'	492	579	1.178	119	1477
		8	A"	653	762	1.167	119	1478
		9	A"	455	456	1.002	119	1479
PCl3	Phosphorus trichloride	1	A1	403	504	1.252	120	1480
		2	A1	187	252	1.349	120	1481
		3	E	408	482	1.182	120	1482
		4	E	141	198	1.404	120	1483
H2O2	Hydrogen peroxide	1	Ag	3453	3599	1.042	121	1484
		2	Ag	1469	1402	0.954	121	1485
		3	Ag	952	877	0.921	121	1486
		4	Au	148	371	2.515	121	1487
		5	Bu	3476	3608	1.038	121	1488
		6	Bu	1162	1266	1.089	121	1489
N2	Nitrogen diatomic	1	Σg	1848	2359	1.276	122	1490
H2O	Water	1	A1	3505	3657	1.043	123	1491
		2	A1	1722	1595	0.926	123	1492
		3	B2	3664	3756	1.025	123	1493
F2	Fluorine diatomic	1	Σg	1067	917	0.860	124	1494
Cl2	Chlorine diatomic	1	Σg	449	560	1.248	125	1495
H2S	Hydrogen sulfide	1	A1	2489	2615	1.050	126	1496
		2	A1	1228	1183	0.964	126	1497
		3	B2	2516	2626	1.044	126	1498
F2O	Difluorine monoxide	1	A1	946	928	0.981	127	1499
		2	A1	388	461	1.188	127	1500
		3	B2	968	831	0.859	127	1501
NF3	Nitrogen trifluoride	1	A1	939	1032	1.099	128	1502
		2	A1	550	647	1.177	128	1503
		3	E	921	907	0.984	128	1504
		4	E	405	492	1.215	128	1505
PF3	Phosphorus trifluoride	1	A1	903	892	0.988	129	1506
		2	A1	440	487	1.107	129	1507
		3	E	922	860	0.933	129	1508
		4	E	315	344	1.092	129	1509
AlF3	Aluminum trifluoride	1	A1'	724	690	0.952	130	1510
		2	A2"	277	297	1.074	130	1511
		3	E'	1039	935	0.900	130	1512
		4	E'	277	263	0.948	130	1513
AlH3	aluminum trihydride	1	A1'	1924	1900	0.988	131	1514
		2	A2"	713	698	0.979	131	1515
		3	E'	1937	1883	0.972	131	1516
		4	E'	779	783	1.005	131	1517
BeH2	beryllium dihydride	2	Σu	2280	2159	0.947	132	1518
		3	Πu	738	698	0.946	132	1519
LiF	lithium fluoride	1	Σ	1058	911	0.861	133	1520
FNO	Nitrosyl fluoride	1	A'	1271	1844	1.451	134	1521
		2	A'	802	766	0.956	134	1522
		3	A'	521	520	0.998	134	1523
ClF	Chlorine monofluoride	1	Σ	712	783	1.101	135	1524
ClF3	Chlorine trifluoride	1	A1	582	752	1.291	136	1525
		2	A1	380	529	1.392	136	1526
		3	A1	231	328	1.419	136	1527
		4	B1	234	328	1.400	136	1528
		5	B2	684	702	1.026	136	1529
		6	B2	306	442	1.444	136	1530
HOCl	hypochlorous acid	1	A'	3367	3609	1.072	137	1531
		2	A'	1256	1239	0.986	137	1532
		3	A'	668	724	1.084	137	1533
Cl2O	Dichlorine monoxide	1	A1	539	639	1.185	138	1534
		2	A1	255	296	1.160	138	1535
		3	B2	639	686	1.073	138	1536
PH3	Phosphine	1	A1	2293	2323	1.013	139	1537
		2	A1	1041	992	0.953	139	1538
		3	E	2297	2328	1.014	139	1539
		4	E	1169	1118	0.956	139	1540
SiH4	Silane	1	A1	2216	2187	0.987	140	1541
		2	E	990	975	0.985	140	1542
		3	T2	2224	2191	0.985	140	1543
		4	T2	923	914	0.991	140	1544
N2O	Nitrous oxide	1	Σ	1893	2224	1.175	141	1545
		2	Σ	1027	1285	1.251	141	1546
		3	Π	483	589	1.220	141	1547
SiHCl3	Trichlorosilane	1	A1	2334	2261	0.969	142	1548
		2	A1	420	499	1.188	142	1549
		3	A1	216	254	1.177	142	1550
		4	E	778	811	1.043	142	1551
		5	E	523	600	1.147	142	1552
		6	E	158	176	1.114	142	1553
OClO	Chlorine dioxide	1	A1	740	946	1.278	143	1554
		2	A1	351	448	1.274	143	1555
		3	B2	682	1110	1.628	143	1556
SiO	Silicon monoxide	1	Σ	1055	1242	1.177	144	1557
BCl3	Borane, trichloro-	1	A1'	435	471	1.084	145	1558
		2	A2"	466	460	0.987	145	1559
		3	E'	876	956	1.091	145	1560
		4	E'	266	243	0.914	145	1561
BHCl2	Borane, dichloro-	1	A1	2826	2617	0.926	146	1562
		2	A1	669	740	1.106	146	1563
		4	B1	807	784	0.972	146	1564
		5	B2	1135	1089	0.960	146	1565
		6	B2	834	892	1.070	146	1566
SiF	silicon monofluoride	1	Σ	890	857	0.963	147	1567
MgS	magnesium sulfide	1	Σ	536	529	0.987	148	1568
SiN	Silicon nitride	1	Σ	1192	1151	0.966	149	1569
C2	Carbon diatomic	1	Σg	1864	1855	0.995	150	1570
		1	Σg	1562	1855	1.187	150	1571
LiO	lithium oxide	1	Σ	894	815	0.911	151	1572
P2	Phosphorus diatomic	1	Σg	490	781	1.593	152	1573
P4	Phosphorus tetramer	1	A1	453	601	1.325	153	1574
		2	E	261	361	1.381	153	1575
		3	T2	330	467	1.415	153	1576
BS	boron sulfide	1	Σ	1117	1180	1.056	154	1577
AlS	Aluminum sulfide	1	Σ	676	617	0.913	155	1578
CP	Carbon monophosphide	1	Σ	1002	1240	1.238	156	1579
NaO	sodium monoxide	1	Σ	497	492	0.990	157	1580
SiS	silicon monosulfide	1	Σ	623	750	1.203	158	1581
BO	boron monoxide	1	Σ	1955	1885	0.964	159	1582
Si2	Silicon diatomic	1	Σg	381	511	1.342	160	1583
		1	Σg	547	511	0.934	160	1584
BH3	boron trihydride	2	A2"	1185	1148	0.968	161	1585
		3	E'	2758	2602	0.943	161	1586
		4	E'	1252	1197	0.956	161	1587
ClNO2	Nitryl chloride	1	A1	1076	1267	1.178	162	1588
		2	A1	715	793	1.109	162	1589
		3	A1	282	364	1.290	162	1590
		4	B1	548	652	1.189	162	1591
		5	B2	1793	1684	0.939	162	1592
		6	B2	315	408	1.296	162	1593
HCF	Fluoromethylene	1	A'	2731	2643	0.968	163	1594
		1	A'	3208	2643	0.824	163	1595
		2	A'	1440	1403	0.975	163	1596
		2	A'	1262	1403	1.112	163	1597
		3	A'	1210	1189	0.982	163	1598
		3	A'	1163	1189	1.022	163	1599
H2S2	HSSH	1	A	2454	2556	1.042	164	1600
		2	A	818	882	1.078	164	1601
		3	A	418	515	1.230	164	1602
		4	A	317	417	1.318	164	1603
		5	B	2455	2559	1.042	164	1604
		6	B	802	878	1.095	164	1605
SiH3Cl	chlorosilane	1	A1	2255	2201	0.976	165	1606
		2	A1	954	949	0.994	165	1607
		3	A1	457	551	1.205	165	1608
		4	E	2275	2195	0.965	165	1609
		5	E	957	954	0.997	165	1610
		6	E	646	664	1.028	165	1611
AlFCl2	Aluminum dichloride fluoride	1	A1	934	850	0.910	166	1612
		2	A1	406	450	1.108	166	1613
		3	A1	152	150	0.989	166	1614
		4	B1	223	220	0.987	166	1615
		5	B2	602	610	1.014	166	1616
		6	B2	226	200	0.884	166	1617
SiH3F	monofluorosilane	1	A1	2267	2206	0.973	167	1618
		2	A1	1103	990	0.898	167	1619
		3	A1	896	872	0.974	167	1620
		4	E	2263	2196	0.970	167	1621
		5	E	930	956	1.028	167	1622
		6	E	784	728	0.929	167	1623
SiCl2	Dichlorosilylene	1	A1	428	522	1.218	168	1624
		2	A1	159	201	1.261	168	1625
		3	B2	427	509	1.193	168	1626
AlCl	Aluminum monochloride	1	Σ	420	482	1.146	169	1627
AlF	Aluminum monofluoride	1	Σ	858	802	0.935	170	1628
BeF	Beryllium monofluoride	1	Σ	1380	1247	0.904	171	1629
BeH	beryllium monohydride	1	Σ	2076	2061	0.993	172	1630
BeS	beryllium sulfide	1	Σ	962	998	1.037	173	1631
BHF2	Difluoroborane	1	A1	2858	2621	0.917	174	1632
		2	A1	1207	1164	0.964	174	1633
		3	A1	548	542	0.988	174	1634
		4	B1	986	924	0.937	174	1635
		5	B2	1569	1402	0.893	174	1636
PH2	Phosphino radical	1	A1	2244	2310	1.030	175	1637
		2	A1	1137	1102	0.969	175	1638
SiH3	silyl	1	A1	2200	2136	0.971	176	1639
		2	A1	750	728	0.971	176	1640
		3	E	2234	2185	0.978	176	1641
		4	E	948	922	0.972	176	1642
BH	Boron monohydride	1	Σ	2344	2367	1.010	177	1643
B2O2	Diboron dioxide	1	Σg	1994	2060	1.033	178	1644
		2	Σg	637	585	0.919	178	1645
		3	Σu	1790	1898	1.060	178	1646
		4	Πg	581	410	0.706	178	1647
		5	Πu	248	213	0.857	178	1648
NH2	Amino radical	1	A1	3203	3219	1.005	179	1649
		2	A1	1626	1497	0.921	179	1650
		3	B2	3317	3301	0.995	179	1651
NH	Imidogen	1	Σ	3043	3283	1.079	180	1652
		1	Σ	3038	3283	1.081	180	1653
		1	Σ	3043	3314	1.089	180	1654
		1	Σ	3038	3314	1.091	180	1655
SiH	Silylidyne	1	Σ	1944	2043	1.051	181	1656
N2F2	Dinitrogen difluoride, (E)-	1	Ag	965	1523	1.578	182	1657
		2	Ag	933	1018	1.091	182	1658
		3	Ag	552	603	1.093	182	1659
		4	Au	325	364	1.120	182	1660
		5	Bu	994	991	0.997	182	1661
		6	Bu	360	423	1.174	182	1662
BeCl	beryllium chloride	1	Σ	795	847	1.065	183	1663
AlF2Cl	Aluminum chloride difluoride	1	A1	874	820	0.938	184	1664
		2	A1	484	500	1.033	184	1665
		3	A1	264	250	0.949	184	1666
		4	B1	253	260	1.029	184	1667
		5	B2	1014	900	0.887	184	1668
		6	B2	208	200	0.962	184	1669
HPO	HPO	1	A'	1987	2095	1.054	185	1670
		2	A'	987	1188	1.204	185	1671
		3	A'	907	986	1.086	185	1672
SiH2	silicon dihydride	1	A1	1985	1996	1.005	186	1673
		1	A1	2195	1996	0.909	186	1674
		2	A1	1027	999	0.973	186	1675
		2	A1	890	999	1.123	186	1676
		3	B2	1983	1993	1.005	186	1677
		3	B2	2253	1993	0.885	186	1678
SO	Sulfur monoxide	1	Σ	1361	1151	0.846	187	1679
		1	Σ	852	1151	1.351	187	1680
SH	Mercapto radical	1	Σ	2457	2696	1.097	188	1681
SiCl	Clorosilylidyne	1	Σ	428	536	1.252	189	1682
NF	nitrogen fluoride	1	Σ	1236	1141	0.923	190	1683
		1	Σ	1151	1141	0.992	190	1684
PH	phosphorus monohydride	1	Σ	2202	2364	1.073	191	1685
		1	Σ	2192	2364	1.078	191	1686
		1	Σ	2202	2415	1.097	191	1687
		1	Σ	2192	2415	1.102	191	1688
		1	Σ	2202	2403	1.091	191	1689
		1	Σ	2192	2403	1.096	191	1690
AlH	aluminum monohydride	1	Σ	1639	1682	1.026	192	1691
HOF	Hypofluorous acid	1	A'	3401	3537	1.040	193	1692
		2	A'	1316	1393	1.058	193	1693
		3	A'	1010	886	0.877	193	1694
HNO	Nitrosyl hydride	1	A'	2882	2684	0.931	194	1695
		2	A'	1502	1565	1.042	194	1696
		3	A'	1047	1501	1.433	194	1697
MgH	magnesium monohydride	1	Σ	1502	1493	0.994	195	1698
Li2	Lithium diatomic	1	Σg	339	351	1.036	196	1699
BH2	boron dihydride	2	A1	1067	954	0.894	197	1700
AlH2	aluminum dihydride	1	A1	1846	1770	0.959	198	1701
		2	A1	758	760	1.003	198	1702
		3	B2	1881	1807	0.961	198	1703
HBS	hydrogen boron sulfide	1	Σ	2909	2736	0.940	199	1704
		2	Σ	1146	1172	1.023	199	1705
MgF	Magnesium monofluoride	1	Σ	771	712	0.922	200	1706
MgCl	magnesium monochloride	1	Σ	435	462	1.062	201	1707
ClO	Monochlorine monoxide	1	Σ	1245	854	0.686	202	1708
SCl	sulfur monochloride	1	Σ	720	575	0.799	203	1709
PF	phosphorus monofluoride	1	Σ	846	847	1.001	204	1710
		1	Σ	859	847	0.986	204	1711
SF	Monosulfur monofluoride	1	Σ	855	838	0.979	205	1712
PCl	phosphorus chloride	1	Σ	465	577	1.240	206	1713
		1	Σ	440	577	1.312	206	1714
PN	Phosphorus mononitride	1	Σ	861	1337	1.553	207	1715
BCl	boron monochloride	1	Σ	657	840	1.279	208	1716
HBO	Boron hydride oxide	1	Σ	2990	2850	0.953	209	1717
		2	Σ	1740	1826	1.049	209	1718
		3	Π	798	756	0.947	209	1719
SSO	Disulfur monoxide	1	A'	1347	1166	0.866	210	1720
		2	A'	602	679	1.127	210	1721
		3	A'	296	380	1.282	210	1722
S2	Sulfur diatomic	1	Σg	458	726	1.584	211	1723
		1	Σg	400	726	1.813	211	1724
Na2	Sodium diatomic	1	Σg	152	159	1.043	212	1725
ClS2	Sulfur chloride	1	A'	1363	662	0.486	213	1726
		2	A'	456	450	0.986	213	1727
		3	A'	173	196	1.130	213	1728

How do we calculate the scaling factor?