# Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at HF/6-311G**
Scale factor How many Source
Molecules Vibrations
0.909 ± 0.025 310 3486 cccbdb
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3CH2OH Ethanol 3 A' 3168 2939 0.928 1 1
2 A' 3232 2984 0.923 1 2
1 A' 4191 3653 0.872 1 3
CHCl3 Chloroform 4 E 1380 1220 0.884 2 4
3 A1 400 366 0.915 2 5
2 A1 723 680 0.940 2 6
1 A1 3377 3034 0.898 2 7
CH3OH Methyl alcohol 5 A' 1615 1455 0.901 3 8
4 A' 1630 1477 0.906 3 9
3 A' 3140 2844 0.906 3 10
2 A' 3257 3000 0.921 3 11
1 A' 4192 3681 0.878 3 12
C2H4 Ethylene 12 B3u 1081 949 0.878 4 13
CH3OH Methyl alcohol 6 A' 1488 1345 0.904 5 14
7 A' 1179 1060 0.899 5 15
8 A' 1159 1033 0.891 5 16
9 A" 3185 2960 0.929 5 17
10 A" 1619 1477 0.912 5 18
11 A" 1277 1165 0.912 5 19
12 A" 335 200 0.597 5 20
C2H6 Ethane 12 Eu 881 822 0.933 6 21
11 Eu 1619 1460 0.902 6 22
10 Eu 3230 2974 0.921 6 23
9 Eg 1321 1190 0.901 6 24
8 Eg 1616 1468 0.909 6 25
7 Eg 3203 2969 0.927 6 26
6 A2u 1517 1370 0.903 6 27
CHCl3 Chloroform 5 E 865 774 0.895 7 28
H2CO Formaldehyde 1 A1 3093 2782 0.900 8 29
2 A1 2006 1746 0.870 8 30
3 A1 1657 1500 0.906 8 31
4 B1 1337 1167 0.873 8 32
5 B2 3161 2843 0.899 8 33
CH3SH Methanethiol 11 A" 1066 976 0.915 9 34
H2CO Formaldehyde 6 B2 1372 1249 0.910 10 35
CCl4 Carbon tetrachloride 1 A1 497 459 0.923 11 36
2 E 245 217 0.886 11 37
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 267 239 0.895 12 38
CCl4 Carbon tetrachloride 3 T2 891 776 0.871 13 39
4 T2 347 314 0.906 13 40
C6H6 Benzene 20 E2u 451 410 0.910 14 41
HCOOH Formic acid 1 A' 4105 3570 0.870 15 42
C6H6 Benzene 19 E2u 1099 975 0.887 16 43
18 E2g 663 606 0.913 16 44
17 E2g 1280 1178 0.920 16 45
16 E2g 1779 1596 0.897 16 46
C3H4O2 β–Propiolactone 11 A' 974 891 0.915 17 47
12 A' 832 746 0.897 17 48
13 A' 548 513 0.936 17 49
14 A" 3304 3028 0.917 17 50
15 A" 3285 3000 0.913 17 51
16 A" 1307 1184 0.906 17 52
17 A" 1272 1139 0.895 17 53
18 A" 1168 1046 0.896 17 54
19 A" 858 790 0.921 17 55
20 A" 574 490 0.854 17 56
21 A" 188 113 0.600 17 57
C2H6O2S Dimethyl sulfone 27 B2 504 465 0.922 18 58
26 B2 828 771 0.931 18 59
25 B2 1051 958 0.912 18 60
24 B2 1486 1322 0.890 18 61
CHCl3 Chloroform 6 E 289 260 0.900 19 62
C2H6O2S Dimethyl sulfone 23 B2 1569 1438 0.917 20 63
22 B2 3201 2936 0.917 20 64
21 B2 3300 3017 0.914 20 65
20 B1 237 262 1.106 20 66
19 B1 392 396 1.010 20 67
18 B1 1100 986 0.896 20 68
17 B1 1432 1269 0.886 20 69
CH3CH2OH Ethanol 4 A' 3134 2900 0.925 21 70
5 A' 1657 1490 0.899 21 71
C2H6O2S Dimethyl sulfone 8 A1 537 496 0.924 22 72
9 A1 295 294 0.997 22 73
10 A2 3305 3024 0.915 22 74
11 A2 1567 1405 0.897 22 75
12 A2 1036 937 0.904 22 76
13 A2 328 326 0.993 22 77
14 A2 206     22 78
15 B1 3311 3025 0.914 22 79
16 B1 1582 1428 0.903 22 80
C6H6 Benzene 1 A1g 3352 3062 0.913 23 81
2 A1g 1073 992 0.925 23 82
CH3CH2OH Ethanol 6 A' 1619 1464 0.904 24 83
7 A' 1594 1412 0.885 24 84
8 A' 1523 1371 0.901 24 85
9 A' 1383 1256 0.909 24 86
10 A' 1207 1091 0.904 24 87
CH3NH2 methyl amine 8 A' 1139 1044 0.917 25 88
CH3CH2Cl Ethyl chloride 18 A" 280 251 0.896 26 89
C6H6 Benzene 3 A2g 1492 1326 0.889 27 90
4 A2u 757 673 0.889 27 91
5 B1u 3310 3068 0.927 27 92
6 B1u 1091 1010 0.925 27 93
7 B2g 1126 995 0.884 27 94
8 B2g 774 703 0.908 27 95
9 B2u 1336 1310 0.980 27 96
10 B2u 1176 1150 0.978 27 97
11 E1g 955 849 0.889 27 98
12 E1u 3340 3063 0.917 27 99
13 E1u 1632 1486 0.911 27 100
CH3NH2 methyl amine 7 A' 1271 1130 0.889 28 101
C6H6 Benzene 14 E1u 1130 1038 0.919 29 102
15 E2g 3322 3047 0.917 29 103
CH3CCl3 Ethane, 1,1,1-trichloro- 1 A1 3202 2951 0.921 30 104
2 A1 1550 1386 0.894 30 105
3 A1 1166 1075 0.922 30 106
4 A1 565 526 0.931 30 107
5 A1 377 344 0.912 30 108
6 A2 333 214 0.642 30 109
7 E 3288 3014 0.917 30 110
8 E 1598 1457 0.912 30 111
9 E 1209 1088 0.900 30 112
10 E 811 724 0.892 30 113
11 E 373 351 0.940 30 114
C2H4 Ethylene 1 Ag 3292 3026 0.919 31 115
2 Ag 1824 1623 0.890 31 116
3 Ag 1474 1342 0.910 31 117
4 Au 1144 1023 0.894 31 118
5 B1u 3269 2989 0.914 31 119
6 B1u 1584 1444 0.911 31 120
7 B2g 1096 940 0.857 31 121
8 B2u 3372 3105 0.921 31 122
CH3NH2 methyl amine 6 A' 1583 1430 0.903 32 123
5 A' 1617 1473 0.911 32 124
4 A' 1802 1623 0.901 32 125
3 A' 3115 2820 0.905 32 126
2 A' 3198 2961 0.926 32 127
1 A' 3725 3361 0.902 32 128
CH3COOH Acetic acid 18 A" 101 93 0.919 33 129
CH3NH2 methyl amine 9 A' 927 780 0.841 34 130
10 A" 3800 3427 0.902 34 131
11 A" 3231 2985 0.924 34 132
12 A" 1636 1485 0.908 34 133
13 A" 1462 1335 0.913 34 134
14 A" 1045     34 135
CH3CH2NH2 Ethylamine 23 A" 317 259 0.817 35 136
24 A" 266 218 0.820 35 137
C2H4 Ethylene 9 B2u 890 826 0.928 36 138
10 B3g 3344 3086 0.923 36 139
11 B3g 1337 1217 0.910 36 140
CH3NH2 methyl amine 15 A" 334 268 0.802 37 141
HCOOH Formic acid 9 A" 706 638 0.904 38 142
8 A" 1194 1033 0.865 38 143
7 A' 698 625 0.896 38 144
6 A' 1265 1105 0.874 38 145
5 A' 1427 1229 0.861 38 146
4 A' 1540 1387 0.901 38 147
3 A' 2015 1770 0.878 38 148
2 A' 3255 2943 0.904 38 149
C3H4O2 β–Propiolactone 1 A' 3242 3001 0.926 39 150
2 A' 3232 2935 0.908 39 151
3 A' 2108 1882 0.893 39 152
4 A' 1657 1475 0.890 39 153
5 A' 1581 1427 0.903 39 154
6 A' 1498 1319 0.880 39 155
7 A' 1356 1199 0.884 39 156
8 A' 1250 1093 0.874 39 157
9 A' 1108 1005 0.907 39 158
C3H8 Propane 9 A1 391 369 0.943 40 159
10 A2 3204 2967 0.926 40 160
HCN Hydrogen cyanide 2 Σ 2413 2089 0.866 41 161
3 Π 892 712 0.799 41 162
CH3SH Methanethiol 1 A' 3283 3000 0.914 42 163
2 A' 3196 2931 0.917 42 164
3 A' 2861 2597 0.908 42 165
4 A' 1606 1475 0.918 42 166
5 A' 1494 1335 0.894 42 167
6 A' 1201 1074 0.894 42 168
7 A' 861 803 0.932 42 169
8 A' 765 708 0.926 42 170
C3H8 Propane 11 A2 1605 1451 0.904 43 171
12 A2 1420 1278 0.900 43 172
13 A2 975 940 0.964 43 173
C3H4O2 β–Propiolactone 10 A' 1078 924 0.857 44 174
C3H8 Propane 14 A2 234 216 0.923 45 175
15 B1 3220 2973 0.923 45 176
16 B1 3173 2968 0.936 45 177
17 B1 1622 1472 0.907 45 178
18 B1 1315 1192 0.907 45 179
CH3SH Methanethiol 9 A" 3283 3000 0.914 46 180
10 A" 1594 1430 0.897 46 181
C3H8 Propane 1 A1 3218 2977 0.925 47 182
2 A1 3158 2962 0.938 47 183
3 A1 3151 2887 0.916 47 184
4 A1 1629 1476 0.906 47 185
5 A1 1608 1462 0.909 47 186
6 A1 1541 1392 0.903 47 187
7 A1 1271 1158 0.911 47 188
8 A1 922 869 0.943 47 189
19 B1 803 748 0.931 47 190
20 B1 294 268 0.911 47 191
21 B2 3213 2968 0.924 47 192
22 B2 3149 2887 0.917 47 193
23 B2 1613 1464 0.908 47 194
24 B2 1534 1378 0.898 47 195
25 B2 1481 1338 0.904 47 196
26 B2 1119 1054 0.942 47 197
CH3CH2Cl Ethyl chloride 1 A' 3252 2967 0.912 48 198
2 A' 3234 2946 0.911 48 199
3 A' 3171 2881 0.909 48 200
4 A' 1617 1463 0.905 48 201
5 A' 1613 1448 0.898 48 202
6 A' 1539 1385 0.900 48 203
7 A' 1443 1289 0.893 48 204
8 A' 1171 1081 0.923 48 205
C3H8 Propane 27 B2 1003 922 0.919 49 206
C2H6O2S Dimethyl sulfone 1 A1 3302 3018 0.914 50 207
2 A1 3205 2936 0.916 50 208
3 A1 1578 1451 0.919 50 209
CH3CH2Cl Ethyl chloride 9 A' 1048 974 0.930 51 210
10 A' 708 677 0.957 51 211
11 A' 354 336 0.948 51 212
CH2CHCl Ethene, chloro- 1 A' 3397 3121 0.919 52 213
2 A' 3379 3086 0.913 52 214
3 A' 3301 3030 0.918 52 215
4 A' 1814 1608 0.887 52 216
5 A' 1518 1368 0.901 52 217
6 A' 1411 1279 0.906 52 218
7 A' 1128 1030 0.913 52 219
8 A' 761 720 0.946 52 220
9 A' 429 395 0.922 52 221
10 A" 1081 941 0.870 52 222
11 A" 1066 896 0.841 52 223
C2H6O2S Dimethyl sulfone 4 A1 1505 1337 0.889 53 224
5 A1 1238 1121 0.905 53 225
6 A1 1111 1013 0.912 53 226
7 A1 754 703 0.932 53 227
CH3CCH propyne 9 E 815 633 0.777 54 228
10 E 390 328 0.841 54 229
CH3CH2OH Ethanol 11 A' 1126 1028 0.912 55 230
12 A' 970 888 0.915 55 231
13 A' 447 417 0.932 55 232
14 A" 3243 2991 0.923 55 233
15 A" 3158 2910 0.921 55 234
16 A" 1597 1446 0.905 55 235
CH3SCH3 Dimethyl sulfide 19 B2 1475 1315 0.891 56 236
20 B2 997 903 0.906 56 237
21 B2 806 743 0.922 56 238
CH4 Methane 2 E 1668 1534 0.920 57 239
3 T2 3254 3019 0.928 57 240
4 T2 1453 1306 0.899 57 241
C2H6 Ethane 1 A1g 3163 2896 0.916 58 242
2 A1g 1551 1388 0.895 58 243
3 A1g 1052 995 0.946 58 244
4 A1u 331 289 0.873 58 245
5 A2u 3156 2915 0.924 58 246
CH3CH2OH Ethanol 17 A" 1416 1275 0.901 59 247
18 A" 1286 1161 0.903 59 248
19 A" 882 812 0.920 59 249
20 A" 304     59 250
21 A" 272     59 251
CH2CHCl Ethene, chloro- 12 A" 691 620 0.897 60 252
CH3CH2NH2 Ethylamine 10 A' 1235 1016 0.823 61 253
11 A' 1147 1086 0.947 61 254
12 A' 959 892 0.930 61 255
13 A' 931 773 0.830 61 256
14 A' 430 403 0.937 61 257
15 A" 3789 3412 0.900 61 258
9 A' 1499 1397 0.932 61 259
16 A" 3220 2924 0.908 61 260
CH3COOH Acetic acid 13 A" 3257 2996 0.920 62 261
14 A" 1594 1430 0.897 62 262
15 A" 1171 1048 0.895 62 263
16 A" 715 642 0.898 62 264
17 A" 583 534 0.915 62 265
CH3CH2NH2 Ethylamine 17 A" 3190 2906 0.911 63 266
18 A" 1608 1455 0.905 63 267
CH3CHO Acetaldehyde 1 A' 3278 3014 0.920 64 268
2 A' 3166 2923 0.923 64 269
3 A' 3085 2716 0.880 64 270
4 A' 2012 1743 0.866 64 271
5 A' 1578 1433 0.908 64 272
6 A' 1547 1395 0.902 64 273
7 A' 1505 1352 0.898 64 274
CH3CH2SH ethanethiol 1 A' 3234 2966 0.917 65 275
2 A' 3208 2872 0.895 65 276
3 A' 3169 2872 0.906 65 277
4 A' 2862 2580 0.901 65 278
CH3CH2NH2 Ethylamine 19 A" 1503 1238 0.824 66 279
20 A" 1374 1293 0.941 66 280
21 A" 1080 1117 1.034 66 281
22 A" 835 816 0.978 66 282
C2H2 Acetylene 1 Σg 3676 3374 0.918 67 283
2 Σg 2215 1974 0.891 67 284
CH3COOH Acetic acid 12 A' 454     68 285
11 A' 642 657 1.023 68 286
10 A' 933 847 0.907 68 287
9 A' 1100 989 0.899 68 288
8 A' 1345 1182 0.879 68 289
7 A' 1461 1264 0.865 68 290
6 A' 1548 1382 0.893 68 291
CH3CH2SH ethanethiol 5 A' 1620 1453 0.897 69 292
6 A' 1614 1453 0.900 69 293
7 A' 1538 1385 0.900 69 294
8 A' 1433 1309 0.914 69 295
9 A' 1203 1097 0.912 69 296
10 A' 1056 978 0.926 69 297
CH3COOH Acetic acid 5 A' 1587 1430 0.901 70 298
4 A' 2021 1788 0.885 70 299
3 A' 3193 2944 0.922 70 300
2 A' 3303 3051 0.924 70 301
1 A' 4119 3583 0.870 70 302
C2H2 Acetylene 3 Σu 3561 3289 0.924 71 303
4 Πg 815 612 0.751 71 304
5 Πu 875 730 0.834 71 305
CH3Cl Methyl chloride 1 A1 3227 2966 0.919 72 306
2 A1 1511 1355 0.897 72 307
3 A1 769 732 0.952 72 308
4 E 3330 3042 0.914 72 309
5 E 1599 1455 0.910 72 310
6 E 1120 1015 0.906 72 311
HCN Hydrogen cyanide 1 Σ 3624 3312 0.914 73 312
CH3CHO Acetaldehyde 8 A' 1221 1114 0.912 74 313
9 A' 952 867 0.910 74 314
10 A' 547 509 0.931 74 315
CH3CHClCH3 Propane, 2-chloro- 25 A" 1016 936 0.921 75 316
26 A" 346 317 0.916 75 317
27 A" 257 276 1.075 75 318
CH2Cl2 Methylene chloride 9 B2 831 758 0.912 76 319
CH3CHO Acetaldehyde 11 A" 3222 2964 0.920 77 320
12 A" 1590 1431 0.900 77 321
13 A" 1253 1102 0.880 77 322
14 A" 849 764 0.900 77 323
15 A" 163 150 0.920 77 324
CH3CH2SH ethanethiol 11 A' 943 870 0.923 78 325
12 A' 720 660 0.917 78 326
13 A' 327 332 1.015 78 327
14 A" 3264 2966 0.909 78 328
CHONH2 formamide 1 A' 3964 3564 0.899 79 329
2 A' 3822 3439 0.900 79 330
3 A' 3151 2854 0.905 79 331
4 A' 1979 1754 0.886 79 332
5 A' 1768 1577 0.892 79 333
6 A' 1549 1390 0.898 79 334
7 A' 1363 1258 0.923 79 335
8 A' 1150 1046 0.909 79 336
CH3CH2SH ethanethiol 15 A" 3232 2930 0.906 80 337
16 A" 1610 1453 0.903 80 338
17 A" 1378 1269 0.921 80 339
18 A" 1142 1049 0.918 80 340
19 A" 850 745 0.876 80 341
CH3CCH propyne 1 A1 3626 3334 0.920 81 342
2 A1 3181 2918 0.917 81 343
3 A1 2391 2124 0.888 81 344
4 A1 1534 1382 0.901 81 345
5 A1 976 931 0.954 81 346
HNCO Isocyanic acid 3 A' 1453 1327 0.913 82 347
4 A' 866 777 0.897 82 348
CH3CCH propyne 6 E 3247 3008 0.926 83 349
7 E 1598 1452 0.909 83 350
8 E 1152 1053 0.914 83 351
CHONH2 formamide 9 A' 619 581 0.939 84 352
10 A" 1182 1021 0.864 84 353
11 A" 667 603 0.904 84 354
12 A" 129 289 2.229 84 355
CH4 Methane 1 A1 3150 2917 0.926 85 356
CH3SCH3 Dimethyl sulfide 7 A1 285 282 0.991 86 357
8 A2 3258 2952 0.906 86 358
9 A2 1584 1420 0.897 86 359
10 A2 1042 919 0.882 86 360
12 B1 3254 2970 0.913 86 361
13 B1 1594 1439 0.903 86 362
CH3CH2Cl Ethyl chloride 12 A" 3309 3014 0.911 87 363
CS2 Carbon disulfide 3 Πu 428 397 0.929 88 364
CH3SCH3 Dimethyl sulfide 1 A1 3272 2998 0.916 89 365
2 A1 3178 2930 0.922 89 366
3 A1 1607 1444 0.899 89 367
4 A1 1502 1331 0.886 89 368
5 A1 1151 973 0.845 89 369
6 A1 744 695 0.935 89 370
CH3CH2Cl Ethyl chloride 13 A" 3254 2986 0.918 90 371
14 A" 1601 1448 0.904 90 372
15 A" 1381 1251 0.906 90 373
16 A" 1175 974 0.829 90 374
17 A" 846 786 0.929 90 375
CH3SCH3 Dimethyl sulfide 14 B1 1081 973 0.900 91 376
15 B1 200 182 0.910 91 377
16 B2 3272 2998 0.916 91 378
17 B2 3179 2930 0.922 91 379
18 B2 1598 1444 0.904 91 380
CH3CH2NH2 Ethylamine 3 A' 3173 2840 0.895 92 381
4 A' 3146 2860 0.909 92 382
CH2CHF Ethene, fluoro- 9 A' 524 483 0.923 93 383
10 A" 1085 940 0.866 93 384
11 A" 1020 863 0.846 93 385
12 A" 800 711 0.888 93 386
CH3CH2NH2 Ethylamine 1 A' 3713 3345 0.901 94 387
2 A' 3212 2985 0.929 94 388
C3H6 Cyclopropane 1 A1' 3276 3038 0.927 95 389
2 A1' 1652 1479 0.896 95 390
3 A1' 1287 1188 0.923 95 391
4 A1" 1251 1126 0.900 95 392
5 A2' 1204 1070 0.889 95 393
6 A2" 3362 3103 0.923 95 394
7 A2" 914 854 0.934 95 395
8 E' 3261 3025 0.928 95 396
CH3CH2NH2 Ethylamine 5 A' 1800 1622 0.901 96 397
6 A' 1627 1487 0.914 96 398
7 A' 1605 1465 0.913 96 399
8 A' 1536 1378 0.897 96 400
CH3CN Acetonitrile 1 A1 3200 2954 0.923 97 401
2 A1 2603 2267 0.871 97 402
3 A1 1533 1385 0.904 97 403
4 A1 965 920 0.953 97 404
5 E 3279 3009 0.918 97 405
6 E 1593 1448 0.909 97 406
7 E 1160 1041 0.897 97 407
8 E 429 362 0.843 97 408
CH3CH(CH3)CH3 Isobutane 12 A2 222 198 0.893 98 409
13 E 3216 2962 0.921 98 410
14 E 3202 2962 0.925 98 411
15 E 3146 2894 0.920 98 412
16 E 1623 1477 0.910 98 413
17 E 1605 1475 0.919 98 414
18 E 1528 1371 0.897 98 415
19 E 1475 1330 0.902 98 416
7 A1 841 797 0.947 98 417
8 A1 461 426 0.923 98 418
9 A2 3209 2962 0.923 98 419
10 A2 1599 1475 0.923 98 420
11 A2 1031 966 0.937 98 421
20 E 1285 1166 0.907 98 422
21 E 1038 966 0.931 98 423
22 E 994 918 0.923 98 424
23 E 390 367 0.942 98 425
24 E 277     98 426
CH2Cl2 Methylene chloride 1 A1 3300 2999 0.909 99 427
2 A1 1590 1467 0.923 99 428
3 A1 766 717 0.936 99 429
4 A1 311 282 0.908 99 430
5 A2 1299 1153 0.888 99 431
CH3CHClCH3 Propane, 2-chloro- 11 A' 949 888 0.936 100 432
12 A' 659 633 0.961 100 433
13 A' 450 418 0.929 100 434
14 A' 361 336 0.931 100 435
CH2Cl2 Methylene chloride 6 B1 3381 3040 0.899 101 436
7 B1 979 898 0.917 101 437
8 B2 1430 1268 0.887 101 438
CH3CHClCH3 Propane, 2-chloro- 15 A' 290 253 0.874 102 439
16 A" 3256 2997 0.920 102 440
17 A" 3230 2985 0.924 102 441
18 A" 3165 2947 0.931 102 442
19 A" 1603 1472 0.918 102 443
20 A" 1598 1454 0.910 102 444
21 A" 1538 1377 0.896 102 445
22 A" 1475 1334 0.905 102 446
23 A" 1228 1123 0.914 102 447
24 A" 1026 972 0.947 102 448
CH2F2 Methane, difluoro- 1 A1 3252 2948 0.907 103 449
2 A1 1673 1508 0.902 103 450
3 A1 1229 1111 0.904 103 451
CH3COCl Acetyl Chloride 4 A' 1581 1415 0.895 104 452
5 A' 1523 1368 0.898 104 453
6 A' 1213 1108 0.913 104 454
7 A' 1039 956 0.920 104 455
CH3CHF2 Ethane, 1,1-difluoro- 1 A' 3285 3015 0.918 105 456
2 A' 3260 2975 0.913 105 457
3 A' 3188 2964 0.930 105 458
4 A' 1602 1457 0.909 105 459
5 A' 1581 1413 0.894 105 460
6 A' 1513 1357 0.897 105 461
CH2F2 Methane, difluoro- 4 A1 581 529 0.909 106 462
5 A2 1403 1262 0.899 106 463
6 B1 3325 3014 0.906 106 464
7 B1 1291 1178 0.913 106 465
8 B2 1616 1435 0.888 106 466
9 B2 1235 1090 0.883 106 467
HNCO Isocyanic acid 1 A' 3891 3538 0.909 107 468
CH3COCl Acetyl Chloride 8 A' 653 604 0.925 108 469
9 A' 490 445 0.907 108 470
10 A' 367 348 0.948 108 471
11 A" 3272 2990 0.914 108 472
12 A" 1589 1431 0.900 108 473
13 A" 1145 1032 0.901 108 474
14 A" 570 518 0.909 108 475
15 A" 162 166 1.027 108 476
HNCO Isocyanic acid 2 A' 2479 2269 0.915 109 477
5 A' 587 577 0.983 109 478
CH3CHF2 Ethane, 1,1-difluoro- 7 A' 1270 1171 0.922 110 479
HNCO Isocyanic acid 6 A" 721 656 0.910 111 480
CS2 Carbon disulfide 1 Σg 726 658 0.906 112 481
2 Σu 1584 1535 0.969 112 482
CH2CF2 Ethene, 1,1-difluoro- 4 A1 1023 926 0.905 113 483
5 A1 602 550 0.913 113 484
6 A2 795 714 0.898 113 485
7 B1 965 803 0.832 113 486
8 B1 718 611 0.851 113 487
CH3CHF2 Ethane, 1,1-difluoro- 8 A' 1244 1140 0.917 114 488
9 A' 939 868 0.925 114 489
10 A' 618 569 0.921 114 490
11 A' 507 468 0.924 114 491
12 A" 3264     114 492
13 A" 1604     114 493
14 A" 1535 1362 0.887 114 494
15 A" 1276 1135 0.889 114 495
16 A" 1055 942 0.893 114 496
17 A" 410     114 497
18 A" 256     114 498
C3H6 Cyclopropane 9 E' 1588 1438 0.906 115 499
10 E' 1167 1029 0.882 115 500
11 E' 945 866 0.916 115 501
12 E" 3338 3082 0.923 115 502
CHOCH(CH3)CH3 Propanal, 2-methyl- 25 A" 1525 1437 0.942 116 503
26 A" 1463 1290 0.882 116 504
C3H6 Cyclopropane 13 E" 1312 1188 0.906 117 505
14 E" 797 739 0.927 117 506
CH2CHF Ethene, fluoro- 8 A' 1023 929 0.908 118 507
CHOCH(CH3)CH3 Propanal, 2-methyl- 30 A" 1002 933 0.931 119 508
31 A" 352 351 0.996 119 509
32 A" 224 227 1.014 119 510
33 A" 71 75 1.053 119 511
CCl2O Phosgene 3 A1 329 285 0.866 120 512
4 B1 650 580 0.893 120 513
5 B2 956 849 0.888 120 514
6 B2 498 440 0.883 120 515
C2H4O Ethylene oxide 2 A1 1679 1467 0.874 121 516
3 A1 1417 1267 0.894 121 517
4 A1 1286 1146 0.891 121 518
5 A1 978 857 0.876 121 519
6 A2 3331 3063 0.920 121 520
7 A2 1273 1050 0.825 121 521
1 A1 3259 3006 0.922 121 522
8 A2 1145 1020 0.891 121 523
9 B1 3347 3065 0.916 121 524
CH2ClCHClCH3 Propane, 1,2-dichloro- 14 A 1328 1181 0.889 122 525
15 A 1228 1120 0.912 122 526
16 A 1185 1076 0.908 122 527
17 A 1117 1023 0.916 122 528
18 A 988 890 0.901 122 529
19 A 932 850 0.912 122 530
20 A 802 750 0.935 122 531
21 A 721 685 0.950 122 532
22 A 437 417 0.953 122 533
23 A 378 358 0.946 122 534
24 A 302 285 0.942 122 535
25 A 267 250 0.936 122 536
26 A 223 203 0.912 122 537
27 A 116 108 0.928 122 538
N(CH3)3 Trimethylamine 12 E 3239 2981 0.920 123 539
13 E 3194 2953 0.925 123 540
14 E 3065 2776 0.906 123 541
15 E 1633 1471 0.901 123 542
C2H4O Ethylene oxide 10 B1 1282 1146 0.894 124 543
11 B1 878 797 0.908 124 544
12 B2 3246 3006 0.926 124 545
13 B2 1626 1459 0.897 124 546
14 B2 1277 1159 0.907 124 547
15 B2 967 824 0.852 124 548
CH3CH(CH3)CH3 Isobutane 1 A1 3217 2962 0.921 125 549
2 A1 3156 2904 0.920 125 550
3 A1 3138 2880 0.918 125 551
4 A1 1631 1477 0.906 125 552
5 A1 1549 1394 0.900 125 553
6 A1 1309 1177 0.899 125 554
CH3CHClCH3 Propane, 2-chloro- 1 A' 3273 3005 0.918 126 555
2 A' 3250 2955 0.909 126 556
3 A' 3233 2927 0.905 126 557
4 A' 3172 2878 0.907 126 558
5 A' 1623 1472 0.907 126 559
6 A' 1610 1454 0.903 126 560
7 A' 1548 1390 0.898 126 561
8 A' 1410 1270 0.901 126 562
9 A' 1284 1163 0.906 126 563
10 A' 1175 1065 0.906 126 564
CH2CCl2 Ethene, 1,1-dichloro- 1 A1 3320 3035 0.914 127 565
2 A1 1826 1627 0.891 127 566
3 A1 1522 1400 0.920 127 567
4 A1 645 603 0.934 127 568
5 A1 324 299 0.922 127 569
6 A2 773 686 0.887 127 570
7 B1 1053 875 0.831 127 571
8 B1 515 460 0.893 127 572
9 B2 3417 3130 0.916 127 573
10 B2 1203 1095 0.910 127 574
C2F6 hexafluoroethane 12 Eu 235 216 0.919 128 575
CH2CCl2 Ethene, 1,1-dichloro- 11 B2 864 800 0.926 129 576
12 B2 409 372 0.910 129 577
CH3COCl Acetyl Chloride 1 A' 3297 3027 0.918 130 578
2 A' 3196 2948 0.922 130 579
3 A' 2073 1818 0.877 130 580
CCl2O Phosgene 1 A1 2074 1827 0.881 131 581
2 A1 622 567 0.911 131 582
CHOCH(CH3)CH3 Propanal, 2-methyl- 12 A' 1284 1182 0.921 132 583
13 A' 1278 1138 0.891 132 584
14 A' 991 922 0.931 132 585
15 A' 898 800 0.891 132 586
16 A' 581 632 1.087 132 587
17 A' 381 395 1.038 132 588
18 A' 353 272 0.771 132 589
19 A' 252 212 0.842 132 590
20 A" 3231 2990 0.925 132 591
21 A" 3217 2982 0.927 132 592
CH2CHF Ethene, fluoro- 1 A' 3409 3115 0.914 133 593
CH2CF2 Ethene, 1,1-difluoro- 9 B2 3444 3154 0.916 134 594
10 B2 1464 1302 0.890 134 595
11 B2 1056 955 0.905 134 596
12 B2 475 438 0.922 134 597
CH2CHF Ethene, fluoro- 2 A' 3378 3080 0.912 135 598
3 A' 3311 3052 0.922 135 599
4 A' 1865 1654 0.887 135 600
5 A' 1533 1380 0.900 135 601
6 A' 1437 1306 0.909 135 602
7 A' 1271 1156 0.910 135 603
CHOCH(CH3)CH3 Propanal, 2-methyl- 22 A" 3156 2885 0.914 136 604
23 A" 1609 1467 0.912 136 605
24 A" 1604 1452 0.905 136 606
CHF3 Methane, trifluoro- 1 A1 3358 3036 0.904 137 607
2 A1 1253 1117 0.891 137 608
3 A1 766 700 0.913 137 609
4 E 1556 1372 0.882 137 610
5 E 1310 1152 0.880 137 611
6 E 559 507 0.907 137 612
N(CH3)3 Trimethylamine 11 A2 244 255 1.043 138 613
CF4 Carbon tetrafluoride 2 E 481 435 0.905 139 614
3 T2 1451 1280 0.882 139 615
4 T2 691 631 0.913 139 616
CH2ClCHClCH3 Propane, 1,2-dichloro- 13 A 1383 1238 0.895 140 617
C2F6 hexafluoroethane 2 A1g 891 809 0.908 141 618
3 A1g 379 349 0.922 141 619
4 A1u 73 68 0.937 141 620
5 A2u 1232 1117 0.906 141 621
6 A2u 784 714 0.911 141 622
7 Eg 1407 1237 0.879 141 623
8 Eg 678 620 0.914 141 624
9 Eg 420 380 0.905 141 625
10 Eu 1415 1251 0.884 141 626
11 Eu 573 523 0.911 141 627
N(CH3)3 Trimethylamine 16 E 1605 1444 0.900 142 628
17 E 1567 1409 0.899 142 629
18 E 1432 1275 0.890 142 630
C5H8 1,3-Butadiene, 2-methyl- 4 A' 3290 3000 0.912 143 631
5 A' 3284 3000 0.914 143 632
6 A' 3250 2984 0.918 143 633
7 A' 3165 2904 0.918 143 634
8 A' 1863 1638 0.879 143 635
9 A' 1800 1607 0.893 143 636
10 A' 1621 1464 0.903 143 637
11 A' 1578 1420 0.900 143 638
12 A' 1550 1389 0.896 143 639
13 A' 1528 1363 0.892 143 640
14 A' 1431 1313 0.918 143 641
15 A' 1428 1303 0.913 143 642
N(CH3)3 Trimethylamine 19 E 1211 1103 0.911 144 643
CHOCH(CH3)CH3 Propanal, 2-methyl- 2 A' 3231 2953 0.914 145 644
3 A' 3201 2940 0.918 145 645
4 A' 3161 2876 0.910 145 646
5 A' 3056 2757 0.902 145 647
6 A' 2007 1752 0.873 145 648
7 A' 1627 1474 0.906 145 649
8 A' 1621 1449 0.894 145 650
9 A' 1547 1399 0.904 145 651
10 A' 1535 1381 0.900 145 652
11 A' 1436 1329 0.926 145 653
N(CH3)3 Trimethylamine 1 A1 3204 2953 0.922 146 654
2 A1 3081 2775 0.901 146 655
3 A1 1625 1459 0.898 146 656
4 A1 1612 1444 0.896 146 657
5 A1 1319 1186 0.899 146 658
6 A1 896 828 0.924 146 659
7 A1 383 367 0.956 146 660
8 A2 3230 2977 0.922 146 661
9 A2 1611 1453 0.901 146 662
10 A2 1159 1046 0.902 146 663
20 E 1143 1043 0.912 146 664
21 E 453 424 0.935 146 665
22 E 279 281 1.007 146 666
CHClCCl2 Trichloroethylene 12 A" 227 215 0.947 147 667
CH3COOCH3 methyl acetate 1 A' 3303 3035 0.919 148 668
2 A' 3299 3031 0.919 148 669
3 A' 3204 2966 0.926 148 670
4 A' 3192 2964 0.929 148 671
CHClCCl2 Trichloroethylene 9 A' 189 178 0.944 149 672
10 A" 944 780 0.827 149 673
11 A" 528 451 0.854 149 674
C6H5CHO benzaldehyde 1 A' 3365 3099 0.921 150 675
2 A' 3352 3081 0.919 150 676
3 A' 3340 3081 0.922 150 677
4 A' 3326 3043 0.915 150 678
5 A' 3318 3034 0.915 150 679
6 A' 3107 2806 0.903 150 680
7 A' 1986 1728 0.870 150 681
8 A' 1791 1614 0.901 150 682
9 A' 1770 1603 0.906 150 683
10 A' 1648 1492 0.905 150 684
C5H8 1,3-Butadiene, 2-methyl- 16 A' 1176 1072 0.911 151 685
17 A' 1091 1012 0.928 151 686
18 A' 1030 953 0.925 151 687
19 A' 829 770 0.928 151 688
20 A' 568 530 0.932 151 689
21 A' 458 396 0.865 151 690
22 A' 299 196 0.655 151 691
23 A" 3215 2949 0.917 151 692
24 A" 1601 1451 0.907 151 693
25 A" 1163 1034 0.889 151 694
26 A" 1131 991 0.876 151 695
27 A" 1059 907 0.856 151 696
28 A" 1047 907 0.866 151 697
C6H5CHO benzaldehyde 11 A' 1603 1460 0.911 152 698
12 A' 1540 1387 0.901 152 699
13 A' 1450 1314 0.907 152 700
14 A' 1340 1276 0.952 152 701
15 A' 1307 1202 0.919 152 702
C5H8 1,3-Butadiene, 2-methyl- 29 A" 856 757 0.884 153 703
30 A" 704 615 0.874 153 704
31 A" 439 290 0.660 153 705
32 A" 226 153 0.678 153 706
CH2CF2 Ethene, 1,1-difluoro- 1 A1 3341 3070 0.919 154 707
2 A1 1936 1728 0.893 154 708
3 A1 1530 1360 0.889 154 709
CF2Cl2 difluorodichloromethane 1 A1 1259 1101 0.874 155 710
2 A1 735 667 0.908 155 711
CF3Cl Methane, chlorotrifluoro- 1 A1 1242 1105 0.890 156 712
2 A1 865 781 0.902 156 713
CH2ClCH2Cl Ethane, 1,2-dichloro- 17 Bu 769 728 0.947 157 714
18 Bu 233 222 0.951 157 715
C6H5CHO benzaldehyde 16 A' 1275 1168 0.916 158 716
17 A' 1214 1158 0.954 158 717
18 A' 1165 1074 0.922 158 718
19 A' 1114 1026 0.921 158 719
20 A' 1083 996 0.919 158 720
21 A' 889 825 0.928 158 721
22 A' 706 649 0.920 158 722
CF3Cl Methane, chlorotrifluoro- 3 A1 519 476 0.917 159 723
4 E 1395 1212 0.869 159 724
5 E 617 563 0.913 159 725
6 E 385 350 0.909 159 726
CF4 Carbon tetrafluoride 1 A1 1006 909 0.903 160 727
CHOCH(CH3)CH3 Propanal, 2-methyl- 27 A" 1243 1109 0.892 161 728
28 A" 1058 965 0.912 161 729
29 A" 1038 942 0.907 161 730
CH2ClCHClCH3 Propane, 1,2-dichloro- 3 A 3265 2991 0.916 162 731
4 A 3264 2970 0.910 162 732
5 A 3253 2949 0.907 162 733
6 A 3185 2908 0.913 162 734
7 A 1618 1462 0.903 162 735
8 A 1610 1459 0.906 162 736
9 A 1601 1446 0.903 162 737
10 A 1548 1391 0.899 162 738
11 A 1502 1347 0.897 162 739
12 A 1445 1286 0.890 162 740
C6H5CHO benzaldehyde 31 A" 836 740 0.885 163 741
CH2CHCHCH2 1,3-Butadiene 17 Bu 3369 3101 0.920 164 742
18 Bu 3300 3055 0.926 164 743
19 Bu 3282 2984 0.909 164 744
20 Bu 1790 1596 0.892 164 745
21 Bu 1523 1381 0.907 164 746
22 Bu 1422 1294 0.910 164 747
23 Bu 1077 990 0.919 164 748
24 Bu 319 301 0.944 164 749
C6H5CHO benzaldehyde 32 A" 761 688 0.904 165 750
CHCCH2CH3 1-Butyne 2 A' 3237 2988 0.923 166 751
3 A' 3184     166 752
4 A' 3170     166 753
5 A' 2384 2116 0.888 166 754
6 A' 1620 1470 0.907 166 755
7 A' 1601 1446 0.903 166 756
8 A' 1536 1385 0.902 166 757
9 A' 1472 1322 0.898 166 758
10 A' 1180 1070 0.906 166 759
11 A' 1080 1008 0.933 166 760
CH2ClCH2Cl Ethane, 1,2-dichloro- 1 Ag 3264 2957 0.906 167 761
2 Ag 1617 1445 0.893 167 762
3 Ag 1478 1304 0.882 167 763
4 Ag 1134 1052 0.928 167 764
5 Ag 827 754 0.912 167 765
C3H3N acrylonitrile 1 A' 3398 3125 0.920 168 766
2 A' 3349 3078 0.919 168 767
3 A' 3304 3042 0.921 168 768
4 A' 2589 2239 0.865 168 769
5 A' 1826 1615 0.884 168 770
6 A' 1555 1416 0.911 168 771
7 A' 1421 1282 0.902 168 772
8 A' 1192 1096 0.919 168 773
C6H5CHO benzaldehyde 33 A" 509 450 0.884 169 774
34 A" 457 400 0.876 169 775
35 A" 254 217 0.853 169 776
36 A" 127 111 0.874 169 777
C2F6 hexafluoroethane 1 A1g 1611 1420 0.881 170 778
C5H8 1,3-Butadiene, 2-methyl- 1 A' 3374 3095 0.917 171 779
2 A' 3364 3095 0.920 171 780
3 A' 3305 3000 0.908 171 781
CH3CH2CH2CH3 Butane 9 Ag 1129 1059 0.938 172 782
10 Ag 895 837 0.936 172 783
CHOCH(CH3)CH3 Propanal, 2-methyl- 1 A' 3235 2974 0.919 173 784
CHClCCl2 Trichloroethylene 1 A' 3402 3082 0.906 174 785
2 A' 1825 1586 0.869 174 786
3 A' 1396 1247 0.894 174 787
4 A' 1027 931 0.906 174 788
5 A' 902 840 0.931 174 789
6 A' 678 630 0.929 174 790
7 A' 417 384 0.921 174 791
8 A' 302 277 0.919 174 792
CHCCH2CH3 1-Butyne 12 A' 888 840 0.946 175 793
CFCl3 Trichloromonofluoromethane 1 A1 1254 1085 0.866 176 794
C6H5Cl chlorobenzene 12 A2 1099 961 0.874 177 795
13 A2 941 832 0.884 177 796
CFCl3 Trichloromonofluoromethane 2 A1 581 535 0.921 178 797
3 A1 384 350 0.911 178 798
4 E 956 847 0.886 178 799
CHCCH2CH3 1-Butyne 13 A' 817 634 0.776 179 800
14 A' 568 509 0.897 179 801
15 A' 226 197 0.869 179 802
16 A" 3248 2988 0.920 179 803
17 A" 3211 2939 0.915 179 804
18 A" 1611 1462 0.907 179 805
19 A" 1396 1261 0.904 179 806
20 A" 1206 1090 0.904 179 807
C6H5Cl chlorobenzene 25 B2 1448 1326 0.916 180 808
26 B2 1316 1271 0.965 180 809
27 B2 1192 1157 0.971 180 810
28 B2 1163 1068 0.918 180 811
29 B2 673 615 0.914 180 812
30 B2 320 295 0.920 180 813
CH3CH2CH2CH3 Butane 11 Ag 451 425 0.943 181 814
CHCCH2CH3 1-Butyne 21 A" 848 782 0.922 182 815
22 A" 811 630 0.777 182 816
23 A" 406 344 0.846 182 817
24 A" 243 213 0.875 182 818
CH2ClCH2Cl Ethane, 1,2-dichloro- 6 Ag 322 300 0.933 183 819
7 Au 3344 3005 0.899 183 820
8 Au 1254 1123 0.895 183 821
9 Au 833 773 0.928 183 822
10 Au 127 123 0.968 183 823
11 Bg 3321 3005 0.905 183 824
12 Bg 1410 1264 0.897 183 825
13 Bg 1105 989 0.895 183 826
CFCl3 Trichloromonofluoromethane 5 E 440 394 0.896 184 827
6 E 273 241 0.881 184 828
CH2ClCH2Cl Ethane, 1,2-dichloro- 14 Bu 3269 2983 0.912 185 829
15 Bu 1612 1461 0.906 185 830
CF2Cl2 difluorodichloromethane 3 A1 502 458 0.913 186 831
4 A1 291 262 0.901 186 832
5 A2 360 322 0.894 186 833
6 B1 1026 902 0.879 186 834
7 B1 479 437 0.912 186 835
8 B2 1342 1159 0.863 186 836
9 B2 476 446 0.938 186 837
CH2ClCH2Cl Ethane, 1,2-dichloro- 16 Bu 1383 1232 0.891 187 838
CH2ClCHClCH3 Propane, 1,2-dichloro- 1 A 3336 3022 0.906 188 839
2 A 3285 3004 0.914 188 840
C3H3N acrylonitrile 10 A' 634 570 0.899 189 841
11 A' 265 242 0.912 189 842
C5H12 Pentane 30 B1 929 858 0.923 190 843
31 B1 780 727 0.931 190 844
32 B1 259 215 0.831 190 845
33 B1 121 88 0.726 190 846
34 B2 3215 2965 0.922 190 847
35 B2 3153 2879 0.913 190 848
36 B2 3142 2866 0.912 190 849
37 B2 1623 1476 0.910 190 850
C3H3N acrylonitrile 12 A" 1125 972 0.864 191 851
13 A" 1099 954 0.868 191 852
C6H5CHO benzaldehyde 23 A' 673 617 0.917 192 853
CH3CH2CH2CH3 Butane 19 Au 125 102 0.813 193 854
20 Bg 3210 2965 0.924 193 855
21 Bg 3158 2912 0.922 193 856
22 Bg 1614 1460 0.905 193 857
23 Bg 1438 1300 0.904 193 858
24 Bg 1310 1180 0.901 193 859
25 Bg 869 803 0.924 193 860
26 Bg 278 225 0.809 193 861
27 Bu 3216 2968 0.923 193 862
28 Bu 3152 2870 0.910 193 863
29 Bu 3148 2853 0.906 193 864
30 Bu 1628 1461 0.897 193 865
31 Bu 1608 1461 0.909 193 866
32 Bu 1536 1379 0.898 193 867
33 Bu 1433 1290 0.900 193 868
34 Bu 1086 1009 0.929 193 869
35 Bu 1045 964 0.923 193 870
36 Bu 277 271 0.978 193 871
C6H5CHO benzaldehyde 24 A' 471 437 0.929 194 872
25 A' 239 224 0.936 194 873
26 A" 1150 1003 0.872 194 874
27 A" 1126 996 0.885 194 875
CH2CHCHCH2 1,3-Butadiene 5 Ag 1589 1438 0.905 195 876
C3H3N acrylonitrile 9 A' 925 869 0.939 196 877
CH2CHCHCH2 1,3-Butadiene 6 Ag 1417 1280 0.904 197 878
7 Ag 1311 1196 0.912 197 879
8 Ag 950 894 0.941 197 880
9 Ag 549 512 0.933 197 881
10 Au 1151 1013 0.880 197 882
11 Au 1061 908 0.856 197 883
12 Au 582 522 0.897 197 884
13 Au 169 162 0.960 197 885
14 Bg 1109 976 0.880 197 886
15 Bg 1057 912 0.863 197 887
C6H5CHO benzaldehyde 28 A" 1110 978 0.881 198 888
29 A" 1046 918 0.878 198 889
30 A" 956 852 0.891 198 890
C3H3N acrylonitrile 14 A" 782 683 0.873 199 891
15 A" 396 362 0.913 199 892
CHCCH2CH3 1-Butyne 1 A' 3626 3332 0.919 200 893
CH3CH2CH2CH3 Butane 1 Ag 3215 2965 0.922 201 894
2 Ag 3156 2872 0.910 201 895
3 Ag 3142 2853 0.908 201 896
4 Ag 1621 1460 0.901 201 897
5 Ag 1607 1442 0.897 201 898
6 Ag 1541 1382 0.897 201 899
7 Ag 1520 1361 0.895 201 900
8 Ag 1260 1151 0.914 201 901
C6H5Cl chlorobenzene 1 A1 3365 3084 0.917 202 902
2 A1 3350 3054 0.912 202 903
3 A1 3324 3031 0.912 202 904
4 A1 1773 1586 0.894 202 905
5 A1 1636 1483 0.906 202 906
6 A1 1283 1174 0.915 202 907
7 A1 1190 1092 0.917 202 908
8 A1 1113 1025 0.922 202 909
9 A1 1083 1003 0.926 202 910
C2H2O2 Ethanedial 12 Bu 370 339 0.915 203 911
C6H5Cl chlorobenzene 10 A1 760 706 0.929 204 912
11 A1 447 417 0.933 204 913
CH3COOCH3 methyl acetate 5 A' 1999 1771 0.886 205 914
6 A' 1626 1460 0.898 205 915
7 A' 1612 1440 0.894 205 916
8 A' 1586 1430 0.902 205 917
9 A' 1534 1375 0.896 205 918
10 A' 1412 1248 0.884 205 919
11 A' 1328 1159 0.873 205 920
12 A' 1195 1060 0.887 205 921
13 A' 1072 980 0.914 205 922
14 A' 948 844 0.891 205 923
15 A' 697 639 0.917 205 924
16 A' 455 429 0.944 205 925
17 A' 304 303 0.997 205 926
18 A" 3279 3005 0.916 205 927
19 A" 3255 2994 0.920 205 928
20 A" 1612 1460 0.905 205 929
C5H12 Pentane 1 A1 3216 2973 0.924 206 930
2 A1 3156 2892 0.916 206 931
3 A1 3151 2866 0.909 206 932
4 A1 3136 2866 0.914 206 933
5 A1 1630 1480 0.908 206 934
6 A1 1613 1463 0.907 206 935
7 A1 1607 1450 0.902 206 936
8 A1 1539 1379 0.896 206 937
CH3COOCH3 methyl acetate 21 A" 1595 1430 0.897 207 938
22 A" 1288 1187 0.921 207 939
23 A" 1171 1036 0.885 207 940
C3H6O 2-Propen-1-ol 4 A 3277 2995 0.914 208 941
5 A 3177 2934 0.924 208 942
6 A 3134 2866 0.914 208 943
7 A 1859 1654 0.890 208 944
8 A 1642 1453 0.885 208 945
9 A 1604 1414 0.882 208 946
10 A 1543 1384 0.897 208 947
11 A 1415 1320 0.933 208 948
C5H12 Pentane 41 B2 1398 1269 0.907 209 949
42 B2 1144 1073 0.938 209 950
43 B2 1113 1024 0.920 209 951
44 B2 982 910 0.927 209 952
45 B2 424 406 0.958 209 953
CH3COOCH3 methyl acetate 24 A" 667 607 0.910 210 954
25 A" 188 187 0.994 210 955
26 A" 159 136 0.854 210 956
27 A" 88 110 1.256 210 957
C6H5Cl chlorobenzene 14 A2 455 403 0.885 211 958
15 B1 1118 981 0.878 211 959
16 B1 1028 902 0.878 211 960
17 B1 834 741 0.888 211 961
18 B1 761 685 0.900 211 962
19 B1 525 467 0.889 211 963
20 B1 207 198 0.955 211 964
21 B2 3363 3098 0.921 211 965
22 B2 3336 3067 0.919 211 966
23 B2 1770 1598 0.903 211 967
24 B2 1594 1448 0.909 211 968
CH3CH2CH2CH3 Butane 12 Au 3218 2968 0.922 212 969
13 Au 3179 2930 0.922 212 970
14 Au 1615 1461 0.904 212 971
15 Au 1394 1257 0.902 212 972
16 Au 1031 948 0.920 212 973
17 Au 785 731 0.931 212 974
18 Au 241 194 0.803 212 975
C5H12 Pentane 9 A1 1486 1346 0.906 213 976
10 A1 1253 1144 0.913 213 977
11 A1 1106 1036 0.937 213 978
12 A1 935 867 0.928 213 979
CH3CH2CH2CN Butanenitrile 27 A" 797 764 0.958 214 980
28 A" 436 370 0.849 214 981
29 A" 258     214 982
30 A" 106     214 983
C5H12 Pentane 13 A1 421 401 0.953 215 984
14 A1 191 179 0.937 215 985
15 A2 3212 2967 0.924 215 986
16 A2 3167 2908 0.918 215 987
17 A2 1615 1462 0.905 215 988
18 A2 1439 1346 0.935 215 989
19 A2 1370 1269 0.926 215 990
20 A2 1064 993 0.933 215 991
21 A2 819 766 0.936 215 992
22 A2 269 210 0.780 215 993
23 A2 112 131 1.174 215 994
24 B1 3217 2965 0.922 215 995
25 B1 3186 2930 0.920 215 996
26 B1 3152 2930 0.930 215 997
27 B1 1614 1469 0.910 215 998
28 B1 1432 1303 0.910 215 999
29 B1 1308 1170 0.894 215 1000
38 B2 1606 1456 0.906 215 1001
39 B2 1543 1389 0.900 215 1002
40 B2 1530 1379 0.901 215 1003
CH2CHCHCH2 1,3-Butadiene 1 Ag 3368 3087 0.917 216 1004
2 Ag 3297 3003 0.911 216 1005
3 Ag 3278 2992 0.913 216 1006
4 Ag 1870 1630 0.871 216 1007
16 Bg 849 770 0.907 216 1008
C3H6O 2-Propen-1-ol 18 A 1049 919 0.877 217 1009
19 A 980 885 0.903 217 1010
20 A 708 606 0.855 217 1011
22 A 360 377 1.049 217 1012
23 A 279 277 0.994 217 1013
24 A 123 188 1.527 217 1014
C2H2O2 Ethanedial 1 Ag 3162 2843 0.899 218 1015
2 Ag 2037 1745 0.857 218 1016
3 Ag 1494 1338 0.896 218 1017
4 Ag 1175 1065 0.907 218 1018
5 Ag 609 551 0.905 218 1019
6 Au 909 801 0.881 218 1020
7 Au 153 127 0.830 218 1021
8 Bg 1196 1048 0.876 218 1022
9 Bu 3160 2835 0.897 218 1023
10 Bu 1999 1732 0.866 218 1024
11 Bu 1448 1312 0.906 218 1025
CH3OCHO methyl formate 1 A' 3310 3045 0.920 219 1026
2 A' 3243 2969 0.915 219 1027
3 A' 3206 2943 0.918 219 1028
4 A' 1990 1754 0.881 219 1029
5 A' 1623 1454 0.896 219 1030
6 A' 1606 1445 0.900 219 1031
7 A' 1533 1371 0.895 219 1032
8 A' 1377 1207 0.877 219 1033
9 A' 1311 1166 0.890 219 1034
10 A' 1030 925 0.898 219 1035
11 A' 852 767 0.900 219 1036
12 A' 326 318 0.974 219 1037
13 A" 3283 3012 0.918 219 1038
14 A" 1613 1443 0.895 219 1039
C4H8O Furan, tetrahydro- 18 A 3242 2972 0.917 220 1040
19 A 3222 2934 0.911 220 1041
20 A 3177 2912 0.916 220 1042
21 A 3157 2858 0.905 220 1043
CH3OCHO methyl formate 15 A" 1288 1168 0.907 221 1044
16 A" 1187 1032 0.869 221 1045
17 A" 345 332 0.962 221 1046
18 A" 160 130 0.814 221 1047
C3H6O 2-Propen-1-ol 1 A 4186 3675 0.878 222 1048
2 A 3361 3102 0.923 222 1049
3 A 3303 3022 0.915 222 1050
CH3CH2CH2CN Butanenitrile 1 A' 3233 2977 0.921 223 1051
2 A' 3198 2895 0.905 223 1052
C4H8O Furan, tetrahydro- 31 A 953 865 0.908 224 1053
32 A 622 591 0.950 224 1054
33 A 79 137 1.737 224 1055
CH3CH2CH2CN Butanenitrile 3 A' 3183 2888 0.907 225 1056
4 A' 3160 2883 0.912 225 1057
5 A' 2594 2263 0.872 225 1058
6 A' 1627 1472 0.905 225 1059
7 A' 1611 1457 0.904 225 1060
8 A' 1597 1438 0.900 225 1061
9 A' 1544 1393 0.902 225 1062
10 A' 1518 1346 0.887 225 1063
11 A' 1419 1334 0.940 225 1064
12 A' 1204 1100 0.914 225 1065
C4H4O Furan 11 A2 660 603 0.913 226 1066
12 B1 998 863 0.865 226 1067
13 B1 857 745 0.870 226 1068
14 B1 658 613 0.931 226 1069
15 B2 3433 3154 0.919 226 1070
16 B2 3393 3129 0.922 226 1071
17 B2 1747 1556 0.891 226 1072
18 B2 1398 1267 0.906 226 1073
19 B2 1306 1180 0.904 226 1074
20 B2 1152 1040 0.903 226 1075
21 B2 961 873 0.908 226 1076
CH3CH2CH2CN Butanenitrile 13 A' 1110 1053 0.949 227 1077
14 A' 1003 920 0.917 227 1078
15 A' 940 842 0.896 227 1079
16 A' 582 551 0.946 227 1080
17 A' 373 358 0.960 227 1081
18 A' 184     227 1082
19 A" 3246 2986 0.920 227 1083
20 A" 3224 2964 0.919 227 1084
21 A" 3204 2950 0.921 227 1085
22 A" 1615 1469 0.909 227 1086
23 A" 1437 1267 0.882 227 1087
24 A" 1366 1234 0.903 227 1088
25 A" 1230 1083 0.881 227 1089
26 A" 943 871 0.923 227 1090
C3H6O 2-Propen-1-ol 12 A 1389 1293 0.931 228 1091
C4H4S Thiophene 16 B2 3349 3086 0.921 229 1092
17 B2 1717 1504 0.876 229 1093
18 B2 1394 1256 0.901 229 1094
19 B2 1200 1085 0.904 229 1095
20 B2 944 903 0.956 229 1096
21 B2 803 751 0.935 229 1097
C3H6O 2-Propen-1-ol 13 A 1350 1191 0.882 230 1098
14 A 1254 1132 0.902 230 1099
15 A 1183 1110 0.939 230 1100
16 A 1134 1038 0.915 230 1101
17 A 1073 995 0.927 230 1102
C4H5N Pyrrole 12 A2 677 614 0.907 231 1103
13 B1 974 827 0.849 231 1104
14 B1 825 722 0.875 231 1105
15 B1 682 621 0.910 231 1106
16 B1 495 475 0.959 231 1107
17 B2 3402 3143 0.924 231 1108
18 B2 3372 3119 0.925 231 1109
19 B2 1722 1519 0.882 231 1110
20 B2 1579 1424 0.902 231 1111
21 B2 1420 1288 0.907 231 1112
C6H14 Hexane 16 Ag 316 305 0.964 232 1113
17 Au 3217 2967 0.922 232 1114
18 Au 3191 2936 0.920 232 1115
19 Au 3158 2920 0.925 232 1116
20 Au 1615 1460 0.904 232 1117
C4H5N Pyrrole 22 B2 1238 1134 0.916 233 1118
23 B2 1151 1049 0.911 233 1119
24 B2 945 866 0.916 233 1120
C4H8O Furan, tetrahydro- 1 A 3231 2962 0.917 234 1121
2 A 3226 2941 0.912 234 1122
3 A 3175 2913 0.917 234 1123
4 A 3161 2875 0.909 234 1124
C6H14 Hexane 28 Au 78 61 0.786 235 1125
29 Bg 3214 2966 0.923 235 1126
30 Bg 3174 2908 0.916 235 1127
31 Bg 3150 2908 0.923 235 1128
32 Bg 1615 1460 0.904 235 1129
33 Bg 1438 1305 0.908 235 1130
34 Bg 1413 1283 0.908 235 1131
35 Bg 1307 1168 0.894 235 1132
36 Bg 974 894 0.918 235 1133
37 Bg 796 740 0.929 235 1134
38 Bg 258 208 0.807 235 1135
39 Bg 157 125 0.796 235 1136
40 Bu 3215 2967 0.923 235 1137
41 Bu 3154 2884 0.914 235 1138
42 Bu 3151 2867 0.910 235 1139
43 Bu 3136 2851 0.909 235 1140
44 Bu 1631 1476 0.905 235 1141
45 Bu 1617 1465 0.906 235 1142
C4H8O Furan, tetrahydro- 5 A 1668 1488 0.892 236 1143
6 A 1623 1462 0.901 236 1144
7 A 1540 1365 0.886 236 1145
8 A 1466 1308 0.892 236 1146
9 A 1368 1227 0.897 236 1147
10 A 1306 1178 0.902 236 1148
11 A 1272 1142 0.898 236 1149
12 A 1109 1029 0.928 236 1150
13 A 1014 919 0.906 236 1151
14 A 982 895 0.911 236 1152
15 A 911 840 0.922 236 1153
16 A 722 657 0.910 236 1154
17 A 268 286 1.067 236 1155
22 A 1654 1477 0.893 236 1156
23 A 1609 1450 0.901 236 1157
24 A 1496 1334 0.892 236 1158
25 A 1437 1292 0.899 236 1159
26 A 1368 1244 0.910 236 1160
27 A 1303 1162 0.892 236 1161
28 A 1249 1070 0.856 236 1162
29 A 1038 955 0.920 236 1163
30 A 975 910 0.933 236 1164
C4H4O Furan 1 A1 3440 3161 0.919 237 1165
2 A1 3405 3140 0.922 237 1166
C4H4N2 Succinonitrile 16 Bg 1138 951 0.836 238 1167
17 Bg 410 387 0.943 238 1168
18 Bu 3225 2965 0.919 238 1169
19 Bu 2604 2255 0.866 238 1170
20 Bu 1604 1425 0.888 238 1171
21 Bu 1408 1270 0.902 238 1172
22 Bu 974 917 0.941 238 1173
23 Bu 587 526 0.897 238 1174
C4H4O Furan 3 A1 1663 1491 0.896 239 1175
4 A1 1534 1384 0.902 239 1176
5 A1 1254 1140 0.909 239 1177
6 A1 1153 1066 0.925 239 1178
7 A1 1079 995 0.922 239 1179
8 A1 956 871 0.911 239 1180
9 A2 1010 838 0.830 239 1181
10 A2 854 728 0.853 239 1182
C4H4S Thiophene 1 A1 3399 3126 0.920 240 1183
2 A1 3364 3098 0.921 240 1184
3 A1 1573 1409 0.896 240 1185
4 A1 1516 1360 0.897 240 1186
5 A1 1196 1083 0.905 240 1187
6 A1 1098 1036 0.944 240 1188
7 A1 884 872 0.987 240 1189
8 A1 656 608 0.927 240 1190
C6H12 Cyclohexane 16 A2u 559 523 0.935 241 1191
17 Eg 3186 2930 0.920 241 1192
18 Eg 3141 2897 0.922 241 1193
19 Eg 1603 1443 0.900 241 1194
20 Eg 1511 1347 0.892 241 1195
21 Eg 1397 1266 0.906 241 1196
22 Eg 1100 1027 0.933 241 1197
23 Eg 855 785 0.918 241 1198
24 Eg 457 426 0.932 241 1199
C4H4S Thiophene 9 A2 1042 867 0.832 242 1200
10 A2 795 688 0.865 242 1201
11 A2 612 567 0.927 242 1202
12 B1 1021 839 0.822 242 1203
13 B1 803 712 0.887 242 1204
14 B1 482 452 0.939 242 1205
15 B2 3396 3125 0.920 242 1206
C4H5N Pyrrole 1 A1 3915 3531 0.902 243 1207
2 A1 3409 3149 0.924 243 1208
3 A1 3385 3128 0.924 243 1209
4 A1 1630 1472 0.903 243 1210
5 A1 1529 1401 0.916 243 1211
6 A1 1253 1148 0.916 243 1212
7 A1 1149 1075 0.935 243 1213
8 A1 1098 1017 0.927 243 1214
9 A1 966 882 0.913 243 1215
10 A2 1000 864 0.864 243 1216
11 A2 810 692 0.855 243 1217
C6H14 Hexane 7 Ag 1607 1440 0.896 244 1218
C5H5N Pyridine 12 A2 983 880 0.895 245 1219
13 A2 435 373 0.857 245 1220
14 B1 1127 1007 0.894 245 1221
15 B1 1071 937 0.874 245 1222
16 B1 836 744 0.889 245 1223
17 B1 776 700 0.902 245 1224
18 B1 462 403 0.874 245 1225
19 B2 3350 3087 0.921 245 1226
20 B2 3318 3042 0.917 245 1227
21 B2 1772 1581 0.892 245 1228
22 B2 1590 1442 0.907 245 1229
23 B2 1494 1362 0.912 245 1230
24 B2 1298 1227 0.945 245 1231
25 B2 1165 1143 0.981 245 1232
26 B2 1146 1079 0.941 245 1233
27 B2 718 652 0.909 245 1234
C6H14 Hexane 8 Ag 1547 1397 0.903 246 1235
9 Ag 1535 1366 0.890 246 1236
10 Ag 1454 1305 0.897 246 1237
11 Ag 1248 1140 0.913 246 1238
12 Ag 1135 1065 0.939 246 1239
13 Ag 1073 1007 0.939 246 1240
14 Ag 972 901 0.927 246 1241
15 Ag 389 371 0.953 246 1242
21 Au 1443 1303 0.903 246 1243
22 Au 1354 1222 0.902 246 1244
23 Au 1086 1010 0.930 246 1245
24 Au 865 824 0.952 246 1246
25 Au 779 726 0.932 246 1247
26 Au 269 216 0.803 246 1248
27 Au 106 94 0.890 246 1249
46 Bu 1605 1452 0.905 246 1250
47 Bu 1539 1387 0.901 246 1251
48 Bu 1512 1375 0.909 246 1252
49 Bu 1376 1249 0.908 246 1253
50 Bu 1154 1061 0.919 246 1254
51 Bu 1119 1035 0.925 246 1255
52 Bu 944 888 0.940 246 1256
53 Bu 497 470 0.946 246 1257
54 Bu 141 139 0.987 246 1258
C4H4N2 Succinonitrile 1 Ag 3218 2947 0.916 247 1259
2 Ag 2603 2254 0.866 247 1260
3 Ag 1597 1422 0.890 247 1261
4 Ag 1525 1328 0.871 247 1262
5 Ag 1104 1023 0.926 247 1263
6 Ag 1032 809 0.784 247 1264
7 Ag 561 508 0.906 247 1265
8 Ag 250 187 0.747 247 1266
C5H11N Piperidine 13 A' 1424 1346 0.946 248 1267
14 A' 1391 1266 0.910 248 1268
15 A' 1273 1164 0.914 248 1269
16 A' 1149 1035 0.901 248 1270
17 A' 1121 1006 0.897 248 1271
18 A' 967 906 0.937 248 1272
C4H4N2 Succinonitrile 9 Au 3277 2985 0.911 249 1273
10 Au 1317 1197 0.909 249 1274
11 Au 832 760 0.913 249 1275
12 Au 451 357 0.792 249 1276
13 Au 86     249 1277
14 Bg 3257 2982 0.916 249 1278
15 Bg 1428 1226 0.859 249 1279
24 Bu 145     249 1280
C6H12 Cyclohexane 1 A1g 3192 2930 0.918 250 1281
2 A1g 3141 2852 0.908 250 1282
3 A1g 1634 1465 0.896 250 1283
4 A1g 1284 1157 0.901 250 1284
5 A1g 847 802 0.946 250 1285
6 A1g 402 383 0.953 250 1286
7 A1u 1503 1383 0.920 250 1287
8 A1u 1228 1157 0.942 250 1288
9 A1u 1171 1057 0.903 250 1289
10 A2g 1460 1437 0.984 250 1290
11 A2g 1149 1090 0.949 250 1291
12 A2u 3198 2915 0.911 250 1292
13 A2u 3143 2860 0.910 250 1293
14 A2u 1614 1437 0.890 250 1294
15 A2u 1126 1030 0.915 250 1295
25 Eu 3184 2933 0.921 250 1296
26 Eu 3137 2863 0.913 250 1297
27 Eu 1614 1457 0.903 250 1298
28 Eu 1503 1355 0.901 250 1299
29 Eu 1386 1261 0.910 250 1300
30 Eu 987 907 0.919 250 1301
31 Eu 918 863 0.940 250 1302
32 Eu 247 248 1.006 250 1303
C3H2N2 Malononitrile 1 A1 3225 2935 0.910 251 1304
2 A1 2621 2275 0.868 251 1305
3 A1 1575 1395 0.886 251 1306
4 A1 966 890 0.921 251 1307
5 A1 640 582 0.909 251 1308
6 A1 166 167 1.005 251 1309
7 A2 1356 1220 0.900 251 1310
8 A2 425 367 0.864 251 1311
9 B1 3271 2968 0.907 251 1312
10 B1 1036 933 0.901 251 1313
11 B1 386 337 0.873 251 1314
12 B2 2620 2275 0.868 251 1315
13 B2 1473 1318 0.895 251 1316
14 B2 1048 982 0.937 251 1317
C2F4 Tetrafluoroethylene 6 B1u 607 558 0.919 252 1318
5 B1u 1294 1186 0.917 252 1319
C3H2N2 Malononitrile 15 B2 426 366 0.860 253 1320
C5H5N Pyridine 1 A1 3359 3094 0.921 254 1321
2 A1 3331 3073 0.922 254 1322
3 A1 3318 3030 0.913 254 1323
4 A1 1785 1584 0.888 254 1324
5 A1 1642 1483 0.903 254 1325
6 A1 1334 1218 0.913 254 1326
C4H9N Pyrrolidine 15 A' 960 871 0.907 255 1327
16 A' 946 832 0.880 255 1328
17 A' 828 789 0.953 255 1329
18 A' 622 579 0.932 255 1330
19 A' 305 299 0.981 255 1331
20 A" 3220 2967 0.921 255 1332
21 A" 3206 2916 0.910 255 1333
C6H14 Hexane 1 Ag 3215 2966 0.922 256 1334
2 Ag 3155 2877 0.912 256 1335
3 Ag 3146 2863 0.910 256 1336
4 Ag 3136 2852 0.909 256 1337
5 Ag 1625 1460 0.899 256 1338
6 Ag 1609 1460 0.907 256 1339
C3H6O3 1,3,5-Trioxane 14 E 1594 1412 0.886 257 1340
C4H9N Pyrrolidine 29 A" 1357 1203 0.886 258 1341
30 A" 1313 1171 0.892 258 1342
31 A" 1233 1099 0.891 258 1343
32 A" 1194 1023 0.857 258 1344
33 A" 992 883 0.890 258 1345
34 A" 935 848 0.907 258 1346
35 A" 682 600 0.880 258 1347
36 A" 59 65 1.104 258 1348
C2F4 Tetrafluoroethylene 4 Au 228 190 0.834 259 1349
3 Ag 436 394 0.904 259 1350
2 Ag 871 778 0.893 259 1351
1 Ag 2136 1872 0.876 259 1352
C3H6O3 1,3,5-Trioxane 15 E 1458 1309 0.898 260 1353
16 E 1345 1168 0.869 260 1354
17 E 1192 1068 0.896 260 1355
18 E 1067 935 0.877 260 1356
19 E 582 524 0.900 260 1357
20 E 296 307 1.036 260 1358
C5H11N Piperidine 1 A' 3766 3341 0.887 261 1359
2 A' 3208 2947 0.919 261 1360
3 A' 3202 2931 0.915 261 1361
4 A' 3190 2917 0.914 261 1362
5 A' 3160 2892 0.915 261 1363
6 A' 3141 2850 0.907 261 1364
7 A' 3065 2730 0.891 261 1365
C4H8O2 1,4-Dioxane 18 Au 967 881 0.911 262 1366
19 Au 261 288 1.103 262 1367
20 Bg 3243 2968 0.915 262 1368
21 Bg 3144 2856 0.908 262 1369
22 Bg 1612 1459 0.905 262 1370
23 Bg 1481 1335 0.901 262 1371
24 Bg 1350 1217 0.901 262 1372
25 Bg 1277 1110 0.869 262 1373
26 Bg 939 853 0.908 262 1374
27 Bg 528 490 0.929 262 1375
28 Bu 3245 2970 0.915 262 1376
C5H11N Piperidine 8 A' 1640 1476 0.900 263 1377
9 A' 1619 1452 0.897 263 1378
10 A' 1605 1444 0.900 263 1379
11 A' 1559 1386 0.889 263 1380
12 A' 1507 1365 0.906 263 1381
19 A' 944 853 0.904 263 1382
20 A' 869 822 0.946 263 1383
21 A' 846 743 0.879 263 1384
CH2C(CH3)CH3 1-Propene, 2-methyl- 27 B2 1396 1282 0.919 264 1385
26 B2 1538 1381 0.898 264 1386
25 B2 1601 1458 0.910 264 1387
C5H11N Piperidine 22 A' 585 546 0.934 265 1388
23 A' 461 432 0.937 265 1389
24 A' 423 404 0.955 265 1390
25 A' 258 246 0.953 265 1391
26 A" 3201 2940 0.918 265 1392
27 A" 3197 2902 0.908 265 1393
28 A" 3160 2850 0.902 265 1394
29 A" 3057 2803 0.917 265 1395
30 A" 1636 1468 0.897 265 1396
31 A" 1615 1460 0.904 265 1397
32 A" 1598 1436 0.899 265 1398
33 A" 1508 1332 0.883 265 1399
34 A" 1490 1318 0.884 265 1400
35 A" 1468 1285 0.875 265 1401
36 A" 1398 1258 0.900 265 1402
37 A" 1281 1191 0.930 265 1403
38 A" 1265 1146 0.906 265 1404
39 A" 1238 1115 0.900 265 1405
40 A" 1131 1052 0.930 265 1406
41 A" 1055 964 0.913 265 1407
C5H8 Cyclopentene 9 A' 1458 1302 0.893 266 1408
10 A' 1338 1284 0.960 266 1409
11 A' 1218 1213 0.996 266 1410
12 A' 1168 1048 0.897 266 1411
13 A' 1031 964 0.935 266 1412
14 A' 960 962 1.002 266 1413
15 A' 887 904 1.019 266 1414
16 A' 786 692 0.880 266 1415
17 A' 657 603 0.918 266 1416
18 A' 161 254 1.573 266 1417
19 A" 3315 3039 0.917 266 1418
C5H11N Piperidine 42 A" 936 874 0.934 267 1419
CH2C(CH3)CH3 1-Propene, 2-methyl- 24 B2 3149 2893 0.919 268 1420
23 B2 3242 2980 0.919 268 1421
22 B2 3354 3086 0.920 268 1422
21 B1 221 196 0.885 268 1423
20 B1 477 429 0.900 268 1424
19 B1 1038 890 0.857 268 1425
18 B1 1204 1079 0.896 268 1426
17 B1 1607 1444 0.898 268 1427
16 B1 3199 2945 0.921 268 1428
C5H11N Piperidine 43 A" 886 810 0.914 269 1429
44 A" 481 445 0.926 269 1430
45 A" 262 254 0.969 269 1431
C2F4 Tetrafluoroethylene 12 B3u 491 406 0.826 270 1432
CH3CH2CHO Propanal 13 A' 906 848 0.936 271 1433
14 A' 721 668 0.927 271 1434
15 A' 276 271 0.983 271 1435
16 A" 3251 2992 0.920 271 1436
17 A" 3176 2942 0.926 271 1437
18 A" 1610 1451 0.902 271 1438
CH2C(CH3)CH3 1-Propene, 2-methyl- 5 A1 1619 1470 0.908 272 1439
4 A1 1860 1661 0.893 272 1440
3 A1 3155 2911 0.923 272 1441
2 A1 3244 2941 0.907 272 1442
1 A1 3277 2989 0.912 272 1443
CH3CH2CHO Propanal 19 A" 1392 1250 0.898 273 1444
20 A" 1260 1118 0.887 273 1445
21 A" 984 892 0.907 273 1446
22 A" 733 660 0.901 273 1447
23 A" 254 220 0.865 273 1448
24 A" 146 135 0.923 273 1449
C2F4 Tetrafluoroethylene 11 B3g 611 551 0.902 274 1450
10 B3g 1496 1340 0.896 274 1451
9 B2u 229 218 0.953 274 1452
8 B2u 1485 1337 0.900 274 1453
7 B2g 684 508 0.743 274 1454
C4H9N Pyrrolidine 8 A' 1529 1292 0.845 275 1455
9 A' 1439 1273 0.885 275 1456
10 A' 1365 1228 0.900 275 1457
11 A' 1333 1181 0.886 275 1458
12 A' 1143 974 0.852 275 1459
13 A' 1072 920 0.858 275 1460
14 A' 1012 901 0.890 275 1461
C5H5N Pyridine 7 A1 1172 1072 0.915 276 1462
8 A1 1117 1032 0.923 276 1463
9 A1 1087 991 0.912 276 1464
10 A1 659 601 0.913 276 1465
11 A2 1125 980 0.871 276 1466
C3H6O3 1,3,5-Trioxane 1 A1 3321 3020 0.909 277 1467
2 A1 3137 2855 0.910 277 1468
3 A1 1673 1477 0.883 277 1469
4 A1 1368 1168 0.854 277 1470
5 A1 1081 970 0.897 277 1471
6 A1 849 749 0.882 277 1472
7 A1 467 476 1.018 277 1473
8 A2 1533     277 1474
9 A2 1377 1255 0.911 277 1475
10 A2 1161     277 1476
11 E 3316 3020 0.911 277 1477
12 E 3115 2855 0.917 277 1478
13 E 1652 1477 0.894 277 1479
CH2CHCH3 Propene 6 A' 1853 1650 0.891 278 1480
5 A' 3155 2871 0.910 278 1481
4 A' 3232 2954 0.914 278 1482
3 A' 3270 2991 0.915 278 1483
2 A' 3284 3013 0.917 278 1484
1 A' 3356 3090 0.921 278 1485
CH3CH2CHO Propanal 12 A' 1070 993 0.928 279 1486
11 A' 1196 1093 0.914 279 1487
10 A' 1496 1335 0.892 279 1488
9 A' 1529 1376 0.900 279 1489
8 A' 1547 1390 0.899 279 1490
7 A' 1579 1416 0.897 279 1491
6 A' 1617 1460 0.903 279 1492
5 A' 2007 1743 0.868 279 1493
4 A' 3079 2809 0.912 279 1494
3 A' 3154 2895 0.918 279 1495
2 A' 3178 2904 0.914 279 1496
1 A' 3240 2981 0.920 279 1497
C4H9N Pyrrolidine 1 A' 3768 3356 0.891 280 1498
2 A' 3243 2975 0.917 280 1499
3 A' 3216 2927 0.910 280 1500
4 A' 3198 2889 0.903 280 1501
5 A' 3086 2824 0.915 280 1502
6 A' 1659 1484 0.895 280 1503
7 A' 1629 1447 0.888 280 1504
CH2C(CH3)CH3 1-Propene, 2-methyl- 30 B2 471 430 0.914 281 1505
29 B2 1033 974 0.943 281 1506
28 B2 1058 1043 0.986 281 1507
C4H8O2 1,4-Dioxane 4 Ag 1573 1397 0.888 282 1508
5 Ag 1447 1305 0.902 282 1509
6 Ag 1258 1128 0.897 282 1510
7 Ag 1116 1015 0.910 282 1511
8 Ag 919 837 0.911 282 1512
9 Ag 467 435 0.931 282 1513
10 Ag 442 424 0.959 282 1514
C5H8 Cyclopentene 21 A" 3148 2927 0.930 283 1515
22 A" 1613 1467 0.909 283 1516
23 A" 1500 1432 0.955 283 1517
24 A" 1442 1356 0.941 283 1518
25 A" 1422 1302 0.915 283 1519
26 A" 1337 1297 0.970 283 1520
27 A" 1251 1207 0.964 283 1521
28 A" 1108 1113 1.005 283 1522
29 A" 1088 1082 0.995 283 1523
30 A" 979 937 0.957 283 1524
31 A" 954 800 0.839 283 1525
32 A" 836 702 0.840 283 1526
33 A" 424 387 0.913 283 1527
C4H8O2 1,4-Dioxane 11 Au 3243 2970 0.916 284 1528
12 Au 3136 2863 0.913 284 1529
13 Au 1618 1449 0.895 284 1530
14 Au 1531 1369 0.894 284 1531
15 Au 1397 1256 0.899 284 1532
16 Au 1287 1136 0.883 284 1533
17 Au 1209 1086 0.898 284 1534
29 Bu 3154 2863 0.908 284 1535
30 Bu 1629 1457 0.895 284 1536
31 Bu 1542 1378 0.894 284 1537
32 Bu 1438 1291 0.898 284 1538
33 Bu 1154 1052 0.912 284 1539
34 Bu 988 889 0.900 284 1540
35 Bu 667 610 0.915 284 1541
36 Bu 285 274 0.961 284 1542
C2Cl4 Tetrachloroethylene 1 Ag 1811 1571 0.867 285 1543
C2H5N Aziridine 17 A" 1002 904 0.902 286 1544
18 A" 965 817 0.847 286 1545
C2Cl4 Tetrachloroethylene 2 Ag 482 447 0.927 287 1546
3 Ag 264 237 0.899 287 1547
4 Au 109 110 1.010 287 1548
5 B1u 838 777 0.927 287 1549
6 B1u 344 310 0.900 287 1550
7 B2g 630 512 0.813 287 1551
8 B2u 985 908 0.922 287 1552
9 B2u 198 176 0.888 287 1553
10 B3g 1095 1000 0.913 287 1554
11 B3g 376 347 0.923 287 1555
12 B3u 329 288 0.875 287 1556
C5H8 Cyclopentene 1 A' 3343 3066 0.917 288 1557
C4H8 cyclobutane 17 E 3226 2959 0.917 289 1558
18 E 3180 2862 0.900 289 1559
19 E 1603 1441 0.899 289 1560
20 E 1414 1252 0.885 289 1561
C5H8 Cyclopentene 2 A' 3228 2958 0.916 290 1562
3 A' 3199 2916 0.912 290 1563
4 A' 3175 2902 0.914 290 1564
C8H8 cubane 17 T2u 1197 1036 0.865 291 1565
16 T2g 737 665 0.902 291 1566
15 T2g 916 821 0.897 291 1567
14 T2g 1364 1182 0.866 291 1568
C5H8 Cyclopentene 5 A' 3147 2852 0.906 292 1569
6 A' 1825 1616 0.885 292 1570
7 A' 1634 1467 0.898 292 1571
8 A' 1603 1449 0.904 292 1572
20 A" 3190 2967 0.930 292 1573
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 173 193 1.118 293 1574
14 A2 765     293 1575
13 A2 1105 1076 0.974 293 1576
12 A2 1589 1459 0.918 293 1577
C8H8 cubane 4 A2u 1143 839 0.734 294 1578
CH2C(CH3)CH3 1-Propene, 2-methyl- 11 A2 3193 2970 0.930 295 1579
10 A1 403 383 0.950 295 1580
9 A1 857 801 0.934 295 1581
8 A1 1172 1064 0.908 295 1582
7 A1 1529 1366 0.894 295 1583
6 A1 1563 1416 0.906 295 1584
CH3OCH3 Dimethyl ether 21 B2 1221 1102 0.902 296 1585
20 B2 1337 1227 0.917 296 1586
C3H6S Thietane 23 A" 892 823 0.923 297 1587
24 A" 750 677 0.902 297 1588
CH3OCH3 Dimethyl ether 19 B2 1588 1452 0.915 298 1589
18 B2 1620 1464 0.904 298 1590
17 B2 3118 2817 0.903 298 1591
16 B2 3258 2996 0.920 298 1592
15 B1 261 242 0.928 298 1593
14 B1 1302 1179 0.906 298 1594
13 B1 1618 1464 0.905 298 1595
12 B1 3170 2925 0.923 298 1596
C4H9N Pyrrolidine 22 A" 3185 2879 0.904 299 1597
23 A" 3079 2818 0.915 299 1598
24 A" 1641 1459 0.889 299 1599
25 A" 1606 1412 0.879 299 1600
26 A" 1577 1341 0.850 299 1601
27 A" 1451 1268 0.874 299 1602
28 A" 1432 1211 0.846 299 1603
CH2CHCH3 Propene 18 A" 1118 991 0.887 300 1604
C3H4N2 1H-Pyrazole 17 A" 986 833 0.845 301 1605
18 A" 851 745 0.875 301 1606
CH2CHCH3 Propene 17 A" 1175 1045 0.889 302 1607
16 A" 1597 1443 0.903 302 1608
15 A" 3202 2954 0.923 302 1609
14 A' 454 428 0.942 302 1610
13 A' 976 920 0.943 302 1611
12 A' 1019 963 0.945 302 1612
11 A' 1283 1171 0.913 302 1613
10 A' 1427 1297 0.909 302 1614
9 A' 1526 1378 0.903 302 1615
8 A' 1568 1420 0.906 302 1616
7 A' 1610 1470 0.913 302 1617
C4H8O2 1,4-Dioxane 1 Ag 3247 2968 0.914 303 1618
2 Ag 3146 2856 0.908 303 1619
C5H8 Spiropentane 11 B1 1109 888 0.800 304 1620
C4H8O2 1,4-Dioxane 3 Ag 1635 1444 0.883 305 1621
CO2 Carbon dioxide 1 Σg 1522 1333 0.876 306 1622
2 Σu 2592 2349 0.906 306 1623
3 Πu 767 667 0.869 306 1624
C2H5N Aziridine 1 A' 3769 3338 0.886 307 1625
2 A' 3346 3079 0.920 307 1626
3 A' 3260 3015 0.925 307 1627
C5H8 Spiropentane 10 B1 1281 1166 0.910 308 1628
9 B1 3328 3066 0.921 308 1629
8 A2 905 919 1.015 308 1630
7 A2 1270 1174 0.924 308 1631
6 A2 3328 3070 0.922 308 1632
5 A1 641 588 0.917 308 1633
C2H5N Aziridine 4 A' 1660 1482 0.893 309 1634
5 A' 1393 1237 0.888 309 1635
6 A' 1357 1211 0.892 309 1636
7 A' 1236 1090 0.882 309 1637
8 A' 1082 998 0.923 309 1638
9 A' 957 856 0.895 309 1639
10 A' 843 773 0.917 309 1640
C3H4N2 1H-Imidazole 14 A' 1020 923 0.905 310 1641
15 A' 984 898 0.912 310 1642
16 A" 1003 831 0.829 310 1643
17 A" 971 758 0.780 310 1644
18 A" 837 674 0.805 310 1645
19 A" 731 663 0.907 310 1646
20 A" 691 621 0.899 310 1647
21 A" 541 539 0.996 310 1648
C5H8 Spiropentane 4 A1 1126 1037 0.921 311 1649
3 A1 1192 1160 0.973 311 1650
2 A1 1620 1423 0.878 311 1651
1 A1 3259 3000 0.921 311 1652
C2H5N Aziridine 11 A" 3331 3079 0.924 312 1653
12 A" 3249 3015 0.928 312 1654
13 A" 1617 1463 0.905 312 1655
14 A" 1385 1268 0.916 312 1656
15 A" 1256 1131 0.901 312 1657
16 A" 1237 1095 0.885 312 1658
C8H8 cubane 18 T2u 906 829 0.915 313 1659
C4H8 cyclobutane 6 A1 210 199 0.949 314 1660
7 A2 1369 1260 0.920 314 1661
8 A2 1031 941 0.913 314 1662
9 B1 1374 1231 0.896 314 1663
C3H3NO Oxazole 16 A" 874 750 0.858 315 1664
17 A" 709 647 0.912 315 1665
18 A" 670 607 0.905 315 1666
C4H8 cyclobutane 10 B1 1272 1142 0.898 316 1667
11 B1 1004 928 0.925 316 1668
12 B2 3247 2973 0.916 316 1669
13 B2 3176 2934 0.924 316 1670
14 B2 1604 1440 0.898 316 1671
15 B2 959 883 0.920 316 1672
16 B2 681 625 0.918 316 1673
21 E 1350 1217 0.901 316 1674
22 E 976 893 0.915 316 1675
23 E 806 746 0.925 316 1676
C8H8 cubane 13 T2g 3245 2970 0.915 317 1677
12 T1u 930 853 0.917 317 1678
11 T1u 1394 1230 0.883 317 1679
10 T1u 3255 2978 0.915 317 1680
C2H3N3 1H-1,2,4-Triazole 15 A" 1018 885 0.870 318 1681
16 A" 756 693 0.917 318 1682
17 A" 733 660 0.900 318 1683
18 A" 594 640 1.077 318 1684
C4H6 Bicyclo[1.1.0]butane 9 A1 469 423 0.901 319 1685
8 A1 780 657 0.842 319 1686
7 A1 943 839 0.890 319 1687
6 A1 1195 1081 0.904 319 1688
5 A1 1399 1266 0.905 319 1689
4 A1 1656 1501 0.906 319 1690
C8H8 cubane 9 T1g 1273 1130 0.888 320 1691
8 Eu 682 617 0.904 320 1692
7 Eu 1289 1151 0.893 320 1693
6 Eg 979 912 0.932 320 1694
5 Eg 1231 1083 0.880 320 1695
C3H6S Thietane 15 A" 3274 2994 0.914 321 1696
16 A" 3219 2950 0.917 321 1697
CH2N4 1H-Tetrazole 14 A" 751 658 0.876 322 1698
15 A" 635 578 0.911 322 1699
C4H6 Bicyclo[1.1.0]butane 2 A1 3300 3044 0.922 323 1700
1 A1 3395 3131 0.922 323 1701
C3H6S Thietane 17 A" 1612 1454 0.902 324 1702
18 A" 1428 1281 0.897 324 1703
19 A" 1368 1229 0.898 324 1704
20 A" 1318 1165 0.884 324 1705
21 A" 1129 1011 0.895 324 1706
22 A" 1047 986 0.942 324 1707
C8H8 cubane 3 A2u 3235 2978 0.921 325 1708
2 A1g 1086 1002 0.923 325 1709
1 A1g 3275 2995 0.914 325 1710
C5H8 Spiropentane 25 E 332 308 0.926 326 1711
24 E 844 780 0.924 326 1712
23 E 955 870 0.911 326 1713
22 E 1194 1049 0.878 326 1714
CH3OCH3 Dimethyl ether 11 A2 204 203 0.993 327 1715
10 A2 1266 1150 0.908 327 1716
9 A2 1607 1464 0.911 327 1717
8 A2 3167 2952 0.932 327 1718
7 A1 440 418 0.950 327 1719
C4H4N2 Pyridazine 21 B2 1432 1239 0.865 328 1720
22 B2 1160 1052 0.907 328 1721
23 B2 1136 1009 0.888 328 1722
24 B2 681 664 0.975 328 1723
CH3OCH3 Dimethyl ether 6 A1 1037 928 0.895 329 1724
5 A1 1391 1244 0.894 329 1725
4 A1 1622 1452 0.895 329 1726
3 A1 1640 1464 0.892 329 1727
2 A1 3134 2817 0.899 329 1728
1 A1 3260 2996 0.919 329 1729
CH2CHCH3 Propene 21 A" 213 174 0.817 330 1730
20 A" 640 578 0.903 330 1731
19 A" 1060 912 0.861 330 1732
C3H4N2 1H-Pyrazole 19 A" 747 674 0.902 331 1733
20 A" 688 623 0.905 331 1734
21 A" 566 516 0.911 331 1735
C5H8 Spiropentane 21 E 1282 1150 0.897 332 1736
20 E 1579 1431 0.906 332 1737
19 E 3250 2985 0.918 332 1738
18 E 3343 3067 0.917 332 1739
17 B2 973 872 0.896 332 1740
16 B2 1127 990 0.878 332 1741
15 B2 1537 1415 0.921 332 1742
14 B2 1714 1521 0.888 332 1743
13 B2 3258 3000 0.921 332 1744
12 B1 315 300 0.953 332 1745
C3H3NO Isoxazole 12 A' 1011 856 0.847 333 1746
13 A' 999     333 1747
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 2 A1 1819 1587 0.872 334 1748
C3H3NO Isoxazole 14 A" 1046     335 1749
C4H8 cyclobutane 5 A1 1076 1004 0.933 336 1750
4 A1 1276 1153 0.903 336 1751
3 A1 1648 1468 0.891 336 1752
C4H4N2 Pyrazine 6 Au 1120 960 0.857 337 1753
7 Au 425 350 0.824 337 1754
8 B1g 1042 927 0.890 337 1755
9 B1u 3330 3012 0.905 337 1756
10 B1u 1654 1483 0.897 337 1757
11 B1u 1252 1130 0.902 337 1758
12 B1u 1120 1018 0.909 337 1759
13 B2g 1096 983 0.897 337 1760
14 B2g 838 756 0.902 337 1761
15 B2u 3348 3069 0.917 337 1762
16 B2u 1557 1411 0.906 337 1763
17 B2u 1186 1149 0.969 337 1764
18 B2u 1087 1063 0.978 337 1765
19 B3g 3329 3040 0.913 337 1766
20 B3g 1749 1525 0.872 337 1767
21 B3g 1482 1346 0.908 337 1768
22 B3g 776 704 0.908 337 1769
23 B3u 892 785 0.880 337 1770
24 B3u 485 418 0.861 337 1771
C4H8 cyclobutane 2 A1 3188 2862 0.898 338 1772
1 A1 3214 2951 0.918 338 1773
C3H3NO Isoxazole 15 A" 1028 889 0.865 339 1774
16 A" 875 764 0.873 339 1775
17 A" 704 632 0.898 339 1776
18 A" 648 595 0.918 339 1777
C3H6S Thietane 5 A' 1640 1470 0.896 340 1778
6 A' 1602 1452 0.906 340 1779
7 A' 1389 1224 0.881 340 1780
8 A' 1309 1183 0.904 340 1781
C3H4N2 1H-Imidazole 7 A' 1573 1328 0.844 341 1782
8 A' 1486 1265 0.851 341 1783
9 A' 1397 1188 0.850 341 1784
10 A' 1244 1098 0.883 341 1785
C3H6S Thietane 9 A' 1077 975 0.905 342 1786
10 A' 1003 933 0.930 342 1787
11 A' 911 845 0.928 342 1788
12 A' 772 700 0.906 342 1789
13 A' 591 529 0.895 342 1790
14 A' 122     342 1791
C3H4N2 1H-Pyrazole 1 A' 3916 3523 0.900 343 1792
2 A' 3422 3155 0.922 343 1793
3 A' 3401 3137 0.922 343 1794
4 A' 3387 3126 0.923 343 1795
C3H4N2 1H-Imidazole 11 A' 1223 1062 0.868 344 1796
12 A' 1175 1013 0.862 344 1797
C3H4N2 1H-Pyrazole 5 A' 1733 1531 0.883 345 1798
6 A' 1625 1447 0.890 345 1799
7 A' 1536 1395 0.908 345 1800
C3H4N2 1H-Imidazole 13 A' 1146 988 0.862 346 1801
C4H6 Bicyclo[1.1.0]butane 24 B2 1020 935 0.917 347 1802
C3H3NO Oxazole 6 A' 1492 1324 0.887 348 1803
C3H3NO Isoxazole 4 A' 1783 1653 0.927 349 1804
C3H3NO Oxazole 7 A' 1388 1252 0.902 350 1805
8 A' 1283 1139 0.888 350 1806
9 A' 1216 1086 0.893 350 1807
10 A' 1182 1078 0.912 350 1808
11 A' 1154 1046 0.906 350 1809
12 A' 1015 899 0.886 350 1810
13 A' 994 854 0.859 350 1811
14 A" 1023 907 0.887 350 1812
C2H5SC2H5 Diethyl sulfide 16 A2 1372     351 1813
17 A2 1128     351 1814
18 A2 841     351 1815
19 A2 261     351 1816
20 A2 86     351 1817
21 B1 3246 2967 0.914 351 1818
22 B1 3221 2930 0.910 351 1819
23 B1 1610 1450 0.901 351 1820
24 B1 1380 1242 0.900 351 1821
25 B1 1152     351 1822
26 B1 861 780 0.906 351 1823
27 B1 256     351 1824
28 B1 64     351 1825
29 B2 3230 2967 0.918 351 1826
30 B2 3184 2874 0.903 351 1827
31 B2 3167 2853 0.901 351 1828
32 B2 1620 1450 0.895 351 1829
C3H3NO Oxazole 15 A" 997 830 0.832 352 1830
C4H6 Bicyclo[1.1.0]butane 23 B2 1177 1081 0.918 353 1831
22 B2 1424 1261 0.886 353 1832
21 B2 1616 1485 0.919 353 1833
20 B2 3206 2969 0.926 353 1834
19 B2 3301 3044 0.922 353 1835
18 B1 808 737 0.912 353 1836
C3H3NO Isoxazole 5 A' 1623     354 1837
6 A' 1529 1432 0.936 354 1838
7 A' 1373 1373 1.000 354 1839
8 A' 1267 1217 0.961 354 1840
9 A' 1216 1128 0.928 354 1841
10 A' 1105 1089 0.986 354 1842
11 A' 1049 1021 0.974 354 1843
C3H4N2 1H-Imidazole 1 A' 3911 3517 0.899 355 1844
2 A' 3430 3143 0.916 355 1845
3 A' 3399 3123 0.919 355 1846
4 A' 3395 3110 0.916 355 1847
5 A' 1727 1448 0.839 355 1848
6 A' 1648 1404 0.852 355 1849
C3H3NO Oxazole 1 A' 3460 3170 0.916 356 1850
2 A' 3429 3144 0.917 356 1851
3 A' 3420 3141 0.918 356 1852
4 A' 1760 1537 0.873 356 1853
5 A' 1696 1504 0.887 356 1854
C2H3N3 1H-1,2,4-Triazole 1 A' 3911     357 1855
2 A' 3418 3140 0.919 357 1856
3 A' 3410 3110 0.912 357 1857
4 A' 1748 1540 0.881 357 1858
5 A' 1627 1495 0.919 357 1859
6 A' 1553     357 1860
7 A' 1445     357 1861
8 A' 1396 1280 0.917 357 1862
9 A' 1272 1190 0.936 357 1863
10 A' 1226 1155 0.942 357 1864
11 A' 1171 1070 0.913 357 1865
12 A' 1074 965 0.898 357 1866
13 A' 1052 930 0.884 357 1867
14 A" 1042 990 0.950 357 1868
C4H6 Bicyclo[1.1.0]butane 17 B1 1113 980 0.880 358 1869
16 B1 1232 1092 0.887 358 1870
15 B1 1282 1110 0.866 358 1871
14 B1 3380 3120 0.923 358 1872
13 A2 923 838 0.908 358 1873
12 A2 994 909 0.914 358 1874
11 A2 1185 1063 0.897 358 1875
10 A2 1285 1172 0.912 358 1876
3 A1 3204 2935 0.916 358 1877
CH2N4 1H-Tetrazole 8 A' 1197 1015 0.848 359 1878
9 A' 1173 1002 0.855 359 1879
10 A' 1113 969 0.870 359 1880
11 A' 1090 925 0.848 359 1881
12 A" 1017 906 0.891 359 1882
13 A" 816 663 0.813 359 1883
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 258 250 0.970 360 1884
11 Bu 875 828 0.946 360 1885
10 Bu 1333 1200 0.900 360 1886
9 Bu 3392 3090 0.911 360 1887
8 Bg 913 763 0.836 360 1888
7 Au 233 227 0.973 360 1889
6 Au 1050 900 0.858 360 1890
5 Ag 377 350 0.928 360 1891
4 Ag 921 846 0.919 360 1892
3 Ag 1417 1274 0.899 360 1893
2 Ag 1815 1578 0.870 360 1894
1 Ag 3399 3073 0.904 360 1895
C4H4N2 Pyridazine 15 B1 847 760 0.897 361 1896
16 B1 447 370 0.828 361 1897
C3H4N2 1H-Pyrazole 8 A' 1534 1358 0.885 362 1898
9 A' 1396 1254 0.898 362 1899
C4H4N2 Pyridazine 17 B2 3355 3075 0.917 363 1900
18 B2 3336 3043 0.912 363 1901
19 B2 1779 1565 0.880 363 1902
20 B2 1570 1444 0.920 363 1903
C3H4N2 1H-Pyrazole 10 A' 1278 1159 0.907 364 1904
11 A' 1221 1121 0.918 364 1905
12 A' 1135 1054 0.928 364 1906
13 A' 1118 1009 0.902 364 1907
14 A' 1017 924 0.909 364 1908
15 A' 999 908 0.909 364 1909
16 A" 1024 879 0.858 364 1910
C4H4N2 1,3-Diazine 11 A2 460 398 0.866 365 1911
12 B1 1154 1033 0.895 365 1912
13 B1 1095 980 0.895 365 1913
14 B1 908 804 0.885 365 1914
15 B1 787 719 0.914 365 1915
16 B1 414 347 0.838 365 1916
17 B2 3328 3047 0.916 365 1917
18 B2 1785 1569 0.879 365 1918
19 B2 1625 1411 0.869 365 1919
20 B2 1504 1356 0.902 365 1920
21 B2 1346 1224 0.909 365 1921
22 B2 1197 1158 0.967 365 1922
23 B2 1141 1071 0.939 365 1923
24 B2 684 621 0.909 365 1924
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1 A1 3398 3077 0.906 366 1925
C3H6S Thietane 1 A' 3280 2994 0.913 367 1926
2 A' 3237 2972 0.918 367 1927
3 A' 3221 2946 0.915 367 1928
4 A' 3193 2903 0.909 367 1929
C3H3N3 1,3,5-Triazine 11 E' 1301 1176 0.904 368 1930
12 E' 752 657 0.874 368 1931
13 E" 1174 830 0.707 368 1932
14 E" 417 340 0.816 368 1933
N2H4 Hydrazine 11 B 1417 1275 0.900 369 1934
12 B 1078 966 0.896 369 1935
C3H3NO Isoxazole 1 A' 3440 3140 0.913 370 1936
2 A' 3416 3128 0.916 370 1937
3 A' 3395 3086 0.909 370 1938
C2H5SC2H5 Diethyl sulfide 8 A1 1187 1047 0.882 371 1939
9 A1 1059 974 0.920 371 1940
10 A1 755 657 0.870 371 1941
11 A1 353 334 0.946 371 1942
12 A1 152     371 1943
13 A2 3247 2967 0.914 371 1944
14 A2 3221 2930 0.910 371 1945
15 A2 1610     371 1946
33 B2 1608 1427 0.888 371 1947
34 B2 1535 1380 0.899 371 1948
35 B2 1410 1259 0.893 371 1949
36 B2 1133 1017 0.898 371 1950
37 B2 1055 974 0.923 371 1951
38 B2 753 693 0.921 371 1952
39 B2 364 345 0.948 371 1953
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 12 B2 614 571 0.931 372 1954
11 B2 919 857 0.932 372 1955
10 B2 1439 1303 0.906 372 1956
9 B2 3374 3072 0.911 372 1957
8 B1 802 697 0.869 372 1958
7 A2 458 406 0.887 372 1959
6 A2 1050 876 0.834 372 1960
5 A1 183 173 0.946 372 1961
4 A1 760 711 0.936 372 1962
3 A1 1323 1179 0.891 372 1963
CH2N4 1H-Tetrazole 1 A' 3910 3447 0.882 373 1964
2 A' 3442 3102 0.901 373 1965
3 A' 1716 1441 0.840 373 1966
4 A' 1619 1384 0.855 373 1967
5 A' 1544 1259 0.816 373 1968
6 A' 1421 1159 0.816 373 1969
7 A' 1255 1084 0.864 373 1970
C4H4N2 Pyridazine 1 A1 3366 3063 0.910 374 1971
2 A1 3345 3043 0.910 374 1972
3 A1 1773 1572 0.887 374 1973
4 A1 1620 1414 0.873 374 1974
5 A1 1270 1283 1.010 374 1975
6 A1 1217 1160 0.953 374 1976
7 A1 1160 1063 0.916 374 1977
8 A1 1043 964 0.924 374 1978
9 A1 734 619 0.843 374 1979
10 A2 1130 936 0.829 374 1980
11 A2 1045 863 0.825 374 1981
12 A2 833 751 0.901 374 1982
13 A2 432 421 0.974 374 1983
14 B1 1090     374 1984
C4H4N2 1,3-Diazine 1 A1 3368 3082 0.915 375 1985
2 A1 3347 3053 0.912 375 1986
3 A1 3323 3049 0.917 375 1987
4 A1 1782 1572 0.882 375 1988
5 A1 1558 1465 0.940 375 1989
6 A1 1250 1155 0.924 375 1990
7 A1 1157 1065 0.921 375 1991
8 A1 1098 969 0.882 375 1992
9 A1 750 679 0.905 375 1993
10 A2 1127 960 0.852 375 1994
C4H4N2 Pyrazine 4 Ag 1121 1016 0.907 376 1995
5 Ag 654 602 0.920 376 1996
C3H3N3 1,3,5-Triazine 1 A1' 3354 3042 0.907 377 1997
2 A1' 1247 1132 0.908 377 1998
3 A1' 1114 992 0.890 377 1999
4 A2' 1510 1278 0.847 377 2000
5 A2' 1148 1068 0.930 377 2001
6 A2" 1078 925 0.858 377 2002
7 A2" 799 737 0.922 377 2003
8 E' 3349 3056 0.913 377 2004
9 E' 1795 1555 0.866 377 2005
10 E' 1565 1410 0.901 377 2006
N2H4 Hydrazine 1 A 3804 3398 0.893 378 2007
2 A 3711 3329 0.897 378 2008
3 A 1840 1642 0.892 378 2009
4 A 1451 1275 0.879 378 2010
5 A 1216 1076 0.885 378 2011
6 A 957 780 0.815 378 2012
7 A 475 377 0.793 378 2013
8 B 3811 3350 0.879 378 2014
9 B 3701 3314 0.895 378 2015
10 B 1821 1628 0.894 378 2016
C2H5SC2H5 Diethyl sulfide 1 A1 3230 2967 0.918 379 2017
2 A1 3186 2874 0.902 379 2018
3 A1 3168 2853 0.901 379 2019
4 A1 1622 1450 0.894 379 2020
5 A1 1615 1427 0.883 379 2021
6 A1 1538 1380 0.897 379 2022
7 A1 1448 1270 0.877 379 2023
C4H4N2 Pyrazine 1 Ag 3354 3055 0.911 380 2024
2 Ag 1794 1580 0.881 380 2025
3 Ag 1347 1233 0.915 380 2026
CH3CF3 Ethane, 1,1,1-trifluoro- 2 A1 1578 1412 0.895 381 2027
3 A1 1415 1278 0.903 381 2028
4 A1 907 828 0.913 381 2029
5 A1 650 606 0.933 381 2030
6 A2 245 225 0.917 381 2031
7 E 3290 3042 0.924 381 2032
8 E 1600 1450 0.906 381 2033
C5H12 Propane, 2,2-dimethyl- 19 T2 445 418 0.940 382 2034
18 T2 993 925 0.931 382 2035
17 T2 1382 1256 0.909 382 2036
16 T2 1525 1372 0.900 382 2037
15 T2 1634 1475 0.903 382 2038
14 T2 3146 2876 0.914 382 2039
13 T2 3218 2959 0.920 382 2040
12 T1 297 203 0.684 382 2041
11 T1 1034 932 0.902 382 2042
C6H6 Fulvene 24 B2 1774 1550 0.874 383 2043
25 B2 1460 1314 0.900 383 2044
26 B2 1358 1232 0.907 383 2045
27 B2 1194 1077 0.902 383 2046
28 B2 1033 952 0.922 383 2047
29 B2 862 795 0.922 383 2048
C5H12 Propane, 2,2-dimethyl- 10 T1 1600 1461 0.913 384 2049
9 T1 3205 2975 0.928 384 2050
8 E 351 335 0.953 384 2051
7 E 1177 999 0.849 384 2052
6 E 1607 1451 0.903 384 2053
5 E 3207 2955 0.921 384 2054
4 A2 209 198 0.948 384 2055
3 A1 770 733 0.952 384 2056
2 A1 1560 1381 0.885 384 2057
1 A1 3161 2909 0.920 384 2058
CH3CCCH3 2-Butyne 11 E' 1157 1054 0.911 385 2059
12 E' 221 213 0.964 385 2060
13 E" 3239 2966 0.916 385 2061
OCS Carbonyl sulfide 3 Π 578 520 0.900 386 2062
2 Σ 894 859 0.961 386 2063
1 Σ 2304 2062 0.895 386 2064
CH2CO Ketene 9 B2 497 433 0.871 387 2065
8 B2 1094 977 0.893 387 2066
7 B2 3434 3166 0.922 387 2067
6 B1 645 528 0.819 387 2068
5 B1 705 588 0.834 387 2069
4 A1 1251 1118 0.893 387 2070
3 A1 1538 1388 0.903 387 2071
2 A1 2371 2152 0.908 387 2072
1 A1 3329 3070 0.922 387 2073
CH2CCH2 allene 11 E 409 355 0.867 388 2074
10 E 993 841 0.847 388 2075
9 E 1107 999 0.903 388 2076
8 E 3362 3086 0.918 388 2077
7 B2 1538 1398 0.909 388 2078
C3H6O Oxetane 15 B1 1312 1225 0.933 389 2079
16 B1 1265 1142 0.902 389 2080
17 B1 824 836 1.015 389 2081
18 B1 110 90 0.814 389 2082
19 B2 3179 2966 0.933 389 2083
20 B2 1646 1508 0.916 389 2084
21 B2 1442 1458 1.011 389 2085
22 B2 1388 1363 0.982 389 2086
23 B2 1164 1228 1.055 389 2087
24 B2 1003 936 0.933 389 2088
CH2CCH2 allene 6 B2 2187 1957 0.895 390 2089
5 B2 3280 3007 0.917 390 2090
4 B1 944 865 0.916 390 2091
3 A1 1175 1073 0.913 390 2092
2 A1 1602 1443 0.901 390 2093
1 A1 3282 3015 0.919 390 2094
C2N2 Cyanogen 5 Πu 286 234 0.819 391 2095
4 Πg 626 503 0.804 391 2096
3 Σu 2524 2158 0.855 391 2097
2 Σg 921 846 0.918 391 2098
1 Σg 2729 2330 0.854 391 2099
C5H10 2-Butene, 2-methyl- 9 A 1616 1471 0.910 392 2100
10 A 1616 1453 0.899 392 2101
11 A 1600 1453 0.908 392 2102
25 A 3195 2972 0.930 392 2103
C4H2 Diacetylene 9 Πu 256 231 0.903 393 2104
8 Πu 825 630 0.764 393 2105
7 Πg 579 482 0.833 393 2106
6 Πg 822 627 0.762 393 2107
5 Σu 2285 2020 0.884 393 2108
4 Σu 3625 3329 0.918 393 2109
3 Σg 934 874 0.935 393 2110
2 Σg 2485 2184 0.879 393 2111
1 Σg 3626 3293 0.908 393 2112
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 395 365 0.925 394 2113
11 E 591 540 0.913 394 2114
10 E 1079 964 0.893 394 2115
9 E 1387 1230 0.887 394 2116
1 A1 3206 2974 0.928 394 2117
C2H4S Thiirane 14 B2 1198 1051 0.877 395 2118
12 B2 3279 3013 0.919 395 2119
11 B1 901 824 0.915 395 2120
5 A1 670 627 0.936 395 2121
C5H6 1,3-Cyclopentadiene 14 A2 559 516 0.923 396 2122
15 B1 3185 2900 0.911 396 2123
16 B1 1081 925 0.855 396 2124
17 B1 1023 891 0.871 396 2125
C2H4S Thiirane 2 A1 1629 1457 0.894 397 2126
1 A1 3285 3014 0.917 397 2127
CF3CN Acetonitrile, trifluoro- 8 E 223 196 0.881 398 2128
7 E 525 463 0.882 398 2129
6 E 700 618 0.883 398 2130
5 E 1396 1214 0.870 398 2131
4 A1 567 522 0.920 398 2132
3 A1 893 802 0.898 398 2133
2 A1 1369 1227 0.896 398 2134
1 A1 2647 2275 0.860 398 2135
CF2O Carbonic difluoride 6 B2 694 626 0.902 399 2136
5 B2 1430 1249 0.874 399 2137
4 B1 888 774 0.871 399 2138
3 A1 643 584 0.908 399 2139
2 A1 1093 965 0.883 399 2140
1 A1 2182 1928 0.883 399 2141
C6H6 Fulvene 15 A2 539 494 0.916 400 2142
CH3COF Acetyl fluoride 8 A' 929 826 0.889 401 2143
9 A' 661 598 0.905 401 2144
10 A' 445 420 0.944 401 2145
11 A" 3261 3004 0.921 401 2146
12 A" 1593 1437 0.902 401 2147
13 A" 1174 1054 0.898 401 2148
14 A" 633 567 0.896 401 2149
15 A" 147 123 0.836 401 2150
C6H6 Fulvene 14 A2 772 666 0.863 402 2151
13 A2 869     402 2152
12 A2 1065     402 2153
11 A1 720 641 0.891 402 2154
10 A1 961 894 0.931 402 2155
9 A1 1046 986 0.943 402 2156
8 A1 1190 1082 0.909 402 2157
7 A1 1482 1342 0.906 402 2158
6 A1 1569 1449 0.923 402 2159
5 A1 1686 1486 0.882 402 2160
16 B1 1083 926 0.855 402 2161
17 B1 1057 907 0.858 402 2162
18 B1 874 769 0.880 402 2163
19 B1 676 613 0.907 402 2164
CH2CHCHClCH3 1-Butene, 3-chloro- 15 A 1382 1233 0.892 403 2165
16 A 1288 1174 0.912 403 2166
17 A 1194 1090 0.913 403 2167
18 A 1140 1025 0.899 403 2168
19 A 1119 988 0.883 403 2169
20 A 1081 966 0.894 403 2170
21 A 1053 931 0.884 403 2171
22 A 934 864 0.925 403 2172
23 A 782 708 0.905 403 2173
24 A 684 625 0.914 403 2174
25 A 487 456 0.937 403 2175
26 A 347 319 0.921 403 2176
27 A 328 305 0.929 403 2177
28 A 306 283 0.926 403 2178
29 A 273 245 0.898 403 2179
30 A 107 92 0.860 403 2180
C6H6 Fulvene 20 B1 225     404 2181
21 B2 3377     404 2182
22 B2 3374 3104 0.920 404 2183
23 B2 3349 3075 0.918 404 2184
30 B2 368 350 0.951 404 2185
CH3CCCH3 2-Butyne 1 A1' 3176 2916 0.918 405 2186
2 A1' 2544 2240 0.880 405 2187
3 A1' 1538 1380 0.897 405 2188
4 A1' 751 725 0.965 405 2189
6 A2" 3176 2938 0.925 405 2190
7 A2" 1534 1382 0.901 405 2191
CH3CHCHCH3 2-Butene, (Z)- 12 A 1599 1464 0.915 406 2192
CH3CCCH3 2-Butyne 8 A2" 1210 1152 0.952 407 2193
9 E' 3239 2973 0.918 407 2194
10 E' 1600 1456 0.910 407 2195
14 E" 1600 1448 0.905 407 2196
15 E" 1148 1029 0.896 407 2197
16 E" 472 371 0.785 407 2198
C3H6O Oxetane 1 A1 3216 2959 0.920 408 2199
2 A1 3187 2930 0.919 408 2200
3 A1 1677 1473 0.878 408 2201
CH3CHCHCH3 2-Butene, (Z)- 24 A 3156 2900 0.919 409 2202
25 A 1607 1448 0.901 409 2203
26 A 1563 1420 0.908 409 2204
27 A 1504 1397 0.929 409 2205
28 A 1250 1135 0.908 409 2206
29 A 1034 986 0.953 409 2207
30 A 605 583 0.963 409 2208
C3H6O Oxetane 4 A1 1615 1461 0.905 410 2209
5 A1 1522 1342 0.882 410 2210
6 A1 1141 1134 0.994 410 2211
7 A1 1024 1018 0.994 410 2212
8 A1 903 908 1.006 410 2213
9 A2 3225 3000 0.930 410 2214
10 A2 1338 1283 0.959 410 2215
11 A2 1266 1185 0.936 410 2216
12 A2 900 986 1.096 410 2217
13 B1 3267 3007 0.921 410 2218
CH2CCHCH3 1,2-Butadiene 11 A' 1183 1074 0.908 411 2219
12 A' 997 876 0.879 411 2220
13 A' 932 859 0.922 411 2221
14 A' 620 555 0.896 411 2222
15 A' 232 210 0.904 411 2223
16 A" 3352 3061 0.913 411 2224
17 A" 3211 2965 0.923 411 2225
18 A" 1601 1453 0.908 411 2226
C3H6O Oxetane 14 B1 3221 2940 0.913 412 2227
ClCN chlorocyanogen 1 Σ 2584 2216 0.858 413 2228
2 Σ 794 744 0.937 413 2229
3 Π 444 378 0.851 413 2230
C5H10 2-Butene, 2-methyl- 1 A 3282 3024 0.921 414 2231
2 A 3271 2972 0.909 414 2232
3 A 3250 2972 0.914 414 2233
4 A 3239 2972 0.918 414 2234
5 A 3157 2931 0.928 414 2235
6 A 3154 2908 0.922 414 2236
7 A 3147 2908 0.924 414 2237
8 A 1893 1681 0.888 414 2238
26 A 3193 2972 0.931 414 2239
27 A 3188 2972 0.932 414 2240
28 A 1611 1471 0.913 414 2241
29 A 1602 1471 0.918 414 2242
30 A 1591 1453 0.913 414 2243
C5H6 1,3-Cyclopentadiene 1 A1 3373 3091 0.916 415 2244
2 A1 3346 3075 0.919 415 2245
3 A1 3159 2886 0.914 415 2246
4 A1 1717 1500 0.874 415 2247
5 A1 1553 1378 0.887 415 2248
6 A1 1514 1365 0.902 415 2249
7 A1 1218 1106 0.908 415 2250
8 A1 1058 994 0.940 415 2251
9 A1 976 915 0.937 415 2252
10 A1 866 802 0.926 415 2253
11 A2 1241 1100 0.886 415 2254
12 A2 1070 941 0.880 415 2255
13 A2 807 700 0.867 415 2256
CH2CHCHClCH3 1-Butene, 3-chloro- 1 A 3368 3088 0.917 416 2257
C6H10 1,5-Hexadiene 30 Bu 3366 3080 0.915 417 2258
31 Bu 3293 2995 0.909 417 2259
32 Bu 3272 2975 0.909 417 2260
33 Bu 3158 2835 0.898 417 2261
34 Bu 1842 1642 0.891 417 2262
35 Bu 1607 1445 0.899 417 2263
36 Bu 1566 1419 0.906 417 2264
38 Bu 1424 1246 0.875 417 2265
41 Bu 550 552 1.004 417 2266
CH2CHCHClCH3 1-Butene, 3-chloro- 2 A 3308 3017 0.912 418 2267
3 A 3285 3011 0.917 418 2268
4 A 3276 2990 0.913 418 2269
5 A 3255 2974 0.914 418 2270
6 A 3239 2967 0.916 418 2271
7 A 3173 2927 0.922 418 2272
8 A 1851 1645 0.889 418 2273
9 A 1611 1452 0.901 418 2274
10 A 1605 1447 0.902 418 2275
11 A 1576 1424 0.904 418 2276
C6H6 Fulvene 4 A1 1856 1632 0.879 419 2277
3 A1 3290 3008 0.914 419 2278
2 A1 3358 3051 0.908 419 2279
1 A1 3384 3088 0.913 419 2280
CH2CHCHClCH3 1-Butene, 3-chloro- 12 A 1539 1375 0.893 420 2281
13 A 1445 1297 0.898 420 2282
14 A 1422 1283 0.902 420 2283
CH3CHCHCH3 2-Butene, (Z)- 1 A 3295 3033 0.921 421 2284
2 A 3266 2965 0.908 421 2285
3 A 3160 2878 0.911 421 2286
4 A 1881 1669 0.887 421 2287
5 A 1613 1448 0.898 421 2288
6 A 1542 1397 0.906 421 2289
7 A 1389 1261 0.908 421 2290
8 A 1104 986 0.893 421 2291
9 A 914 880 0.963 421 2292
10 A 308 290 0.943 421 2293
11 A 3197 2988 0.935 421 2294
13 A 1172 1037 0.885 421 2295
14 A 1106 880 0.795 421 2296
15 A 431 396 0.918 421 2297
17 A 3198 2965 0.927 421 2298
CH3NO3 Methyl nitrate 5 A' 1617 1430 0.884 422 2299
4 A' 1632 1468 0.899 422 2300
3 A' 1899 1678 0.884 422 2301
2 A' 3226 2941 0.912 422 2302
1 A' 3333 3008 0.902 422 2303
CH3CHCHCH3 2-Butene, (Z)- 18 A 1605 1448 0.902 423 2304
19 A 1162 986 0.849 423 2305
20 A 765 673 0.880 423 2306
22 A 3267 3033 0.928 423 2307
23 A 3244 2965 0.914 423 2308
CH2CCHCH3 1,2-Butadiene 1 A' 3285 3061 0.932 424 2309
2 A' 3274 3010 0.919 424 2310
3 A' 3251 2965 0.912 424 2311
4 A' 3162 2905 0.919 424 2312
5 A' 2201 1970 0.895 424 2313
6 A' 1622 1453 0.896 424 2314
7 A' 1592 1437 0.902 424 2315
8 A' 1533 1389 0.906 424 2316
9 A' 1469 1330 0.906 424 2317
10 A' 1222 1132 0.926 424 2318
19 A" 1161 1110 0.956 424 2319
20 A" 1113 1011 0.908 424 2320
21 A" 979 842 0.860 424 2321
22 A" 591 523 0.884 424 2322
23 A" 377 322 0.855 424 2323
C6H10 1,5-Hexadiene 1 Ag 3366 3082 0.916 425 2324
2 Ag 3293 3005 0.912 425 2325
3 Ag 3272 2984 0.912 425 2326
CH3SCH2CH3 Ethane, (methylthio)- 29 A" 185     426 2327
30 A" 84     426 2328
C6H10 1,5-Hexadiene 4 Ag 3153 2846 0.903 427 2329
5 Ag 1850 1642 0.887 427 2330
6 Ag 1605 1442 0.899 427 2331
7 Ag 1572 1416 0.901 427 2332
8 Ag 1553 1334 0.859 427 2333
9 Ag 1438 1280 0.890 427 2334
10 Ag 1229 1187 0.966 427 2335
11 Ag 1071 1025 0.957 427 2336
12 Ag 964 924 0.959 427 2337
13 Ag 610 402 0.659 427 2338
C5H8 1,2-Butadiene, 3-methyl- 18 B1 3203 2941 0.918 428 2339
C6H10 1,5-Hexadiene 14 Ag 282 351 1.246 429 2340
15 Au 3193 2905 0.910 429 2341
16 Au 1312 1212 0.924 429 2342
17 Au 1138 995 0.874 429 2343
C5H8 1,2-Butadiene, 3-methyl- 17 B1 3344 3051 0.912 430 2344
15 A2 664 617 0.929 430 2345
14 A2 1085 985 0.907 430 2346
13 A2 1593 1470 0.923 430 2347
12 A2 3199 2941 0.919 430 2348
C6H10 1,5-Hexadiene 18 Au 1059 912 0.861 431 2349
19 Au 857 774 0.903 431 2350
20 Au 617 649 1.052 431 2351
23 Bg 3170 2911 0.918 431 2352
C5H6 1,3-Cyclopentadiene 18 B1 745 664 0.891 432 2353
19 B1 379 350 0.924 432 2354
20 B2 3365 3105 0.923 432 2355
CH3SSCH3 Disulfide, dimethyl 13 A 101 117 1.163 433 2356
14 B 3289 2990 0.909 433 2357
15 B 3272 2983 0.912 433 2358
16 B 3189 2915 0.914 433 2359
17 B 1598 1430 0.895 433 2360
18 B 1581 1415 0.895 433 2361
19 B 1483 1303 0.879 433 2362
20 B 1077 955 0.887 433 2363
21 B 1064 949 0.892 433 2364
22 B 758 691 0.912 433 2365
23 B 284 274 0.966 433 2366
24 B 187 134 0.717 433 2367
C5H6 1,3-Cyclopentadiene 21 B2 3337 3043 0.912 434 2368
22 B2 1792 1580 0.882 434 2369
23 B2 1437 1292 0.899 434 2370
24 B2 1393 1239 0.890 434 2371
25 B2 1201 1090 0.908 434 2372
26 B2 1029 959 0.932 434 2373
27 B2 868 805 0.928 434 2374
CH3COF Acetyl fluoride 1 A' 3309 3043 0.920 435 2375
2 A' 3195 2955 0.925 435 2376
3 A' 2107 1870 0.887 435 2377
4 A' 1585 1440 0.909 435 2378
5 A' 1538 1378 0.896 435 2379
6 A' 1340 1188 0.887 435 2380
7 A' 1106 1000 0.904 435 2381
CH3NO3 Methyl nitrate 18 A" 142     436 2382
C6H10 2-Hexyne 15 A 1418 1282 0.904 437 2383
16 A 1212 1135 0.937 437 2384
17 A 1199 1097 0.915 437 2385
18 A 1152 1036 0.899 437 2386
19 A 1103 1032 0.935 437 2387
20 A 955 893 0.935 437 2388
21 A 807 739 0.916 437 2389
22 A 558 478 0.857 437 2390
23 A 369 359 0.972 437 2391
24 A 306 272 0.888 437 2392
25 A 110 115 1.042 437 2393
26 A 3238 2972 0.918 437 2394
27 A 3227 2995 0.928 437 2395
28 A 3203 2942 0.919 437 2396
29 A 3188 2937 0.921 437 2397
30 A 1615 1453 0.900 437 2398
31 A 1600 1450 0.906 437 2399
32 A 1432 1394 0.973 437 2400
33 A 1365 1231 0.902 437 2401
34 A 1221 1091 0.893 437 2402
35 A 1152 1032 0.896 437 2403
36 A 942 866 0.920 437 2404
C5H6S Thiophene, 3-methyl- 28 A" 485 464 0.956 438 2405
29 A" 251 238 0.950 438 2406
30 A" 140     438 2407
CH3NO3 Methyl nitrate 17 A" 240     439 2408
16 A" 914 758 0.829 439 2409
C5H8 1,2-Butadiene, 3-methyl- 1 A1 3267 2987 0.914 440 2410
CH3NO3 Methyl nitrate 15 A" 1283 1136 0.885 441 2411
14 A" 1604 1455 0.907 441 2412
13 A" 3318 3008 0.906 441 2413
12 A' 384 340 0.884 441 2414
11 A' 673 578 0.859 441 2415
10 A' 799 657 0.823 441 2416
9 A' 1059 854 0.806 441 2417
8 A' 1209 1017 0.841 441 2418
7 A' 1323 1176 0.889 441 2419
6 A' 1544 1287 0.833 441 2420
CH3CHCHCH3 2-Butene, (E)- 13 A 1164 1057 0.908 442 2421
14 A 1097 964 0.879 442 2422
15 A 264 224 0.848 442 2423
17 A 3197 2954 0.924 442 2424
18 A 1597 1457 0.912 442 2425
19 A 1175 1039 0.884 442 2426
20 A 836 750 0.897 442 2427
22 A 3272 3021 0.923 442 2428
23 A 3227 2960 0.917 442 2429
24 A 3152 2899 0.920 442 2430
C5H6S Thiophene, 3-methyl- 27 A" 651 594 0.913 443 2431
26 A" 795 685 0.862 443 2432
25 A" 876 762 0.870 443 2433
24 A" 1027 874 0.851 443 2434
23 A" 1158 1036 0.895 443 2435
22 A" 1601 1452 0.907 443 2436
21 A" 3213 2945 0.917 443 2437
20 A' 340 329 0.967 443 2438
19 A' 577 542 0.939 443 2439
18 A' 706 659 0.933 443 2440
17 A' 882 830 0.941 443 2441
16 A' 914 857 0.937 443 2442
15 A' 1004 931 0.928 443 2443
14 A' 1092 993 0.909 443 2444
13 A' 1196 1080 0.903 443 2445
CH3CHCHCH3 2-Butene, (E)- 25 A 1614 1449 0.898 444 2446
26 A 1536 1393 0.907 444 2447
27 A 1437 1311 0.912 444 2448
28 A 1136 1072 0.943 444 2449
29 A 1060 987 0.931 444 2450
30 A 302 261 0.864 444 2451
C5H8 1,2-Butadiene, 3-methyl- 33 B2 206 187 0.908 445 2452
32 B2 660 554 0.840 445 2453
31 B2 999 848 0.849 445 2454
30 B2 1044 968 0.927 445 2455
C5H6S Thiophene, 3-methyl- 2 A' 3385 3104 0.917 446 2456
1 A' 3395 3111 0.916 446 2457
CH3CHCHCH3 2-Butene, (E)- 1 A 3266 3011 0.922 447 2458
2 A 3230 2954 0.915 447 2459
3 A 3153 2874 0.911 447 2460
4 A 1890 1680 0.889 447 2461
5 A 1607 1457 0.907 447 2462
6 A 1538 1385 0.901 447 2463
7 A 1438 1309 0.910 447 2464
8 A 1255 1146 0.913 447 2465
9 A 930 866 0.932 447 2466
10 A 532 501 0.941 447 2467
11 A 3197 2960 0.926 447 2468
12 A 1597 1449 0.907 447 2469
CH3SCH2CH3 Ethane, (methylthio)- 1 A' 3271 2991 0.914 448 2470
2 A' 3231 2957 0.915 448 2471
3 A' 3185 2920 0.917 448 2472
4 A' 3179 2871 0.903 448 2473
5 A' 3168 2830 0.893 448 2474
6 A' 1620 1461 0.902 448 2475
7 A' 1612 1435 0.890 448 2476
8 A' 1602 1427 0.891 448 2477
9 A' 1537 1377 0.896 448 2478
10 A' 1489 1321 0.887 448 2479
11 A' 1428 1262 0.883 448 2480
CH3ONO Methyl nitrite 3 A' 1951 1613 0.827 449 2481
4 A' 1620 1454 0.898 449 2482
5 A' 1592 1408 0.885 449 2483
6 A' 1328 1239 0.933 449 2484
7 A' 1217 991 0.814 449 2485
8 A' 1002 838 0.836 449 2486
9 A' 884 627 0.709 449 2487
10 A' 395 346 0.875 449 2488
11 A" 3285 2991 0.910 449 2489
CH3SCH2CH3 Ethane, (methylthio)- 12 A' 1179 1060 0.899 450 2490
13 A' 1059     450 2491
14 A' 1054 968 0.919 450 2492
15 A' 788 727 0.923 450 2493
16 A' 734 654 0.892 450 2494
17 A' 372 353 0.949 450 2495
C6H10 2-Hexyne 1 A 3239 2972 0.918 451 2496
2 A 3222 2955 0.917 451 2497
3 A 3176 2931 0.923 451 2498
4 A 3175 2919 0.919 451 2499
5 A 3169 2903 0.916 451 2500
6 A 3155 2880 0.913 451 2501
7 A 2538 2188 0.862 451 2502
8 A 1626 1462 0.899 451 2503
9 A 1611 1447 0.898 451 2504
42 A 11     451 2505
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 213 227 1.064 452 2506
19 A" 3257 2991 0.918 452 2507
20 A" 3246 2957 0.911 452 2508
21 A" 3221 2920 0.907 452 2509
22 A" 1610 1449 0.900 452 2510
23 A" 1589 1435 0.903 452 2511
24 A" 1375 1239 0.901 452 2512
25 A" 1143     452 2513
26 A" 1059 954 0.901 452 2514
27 A" 851 757 0.889 452 2515
28 A" 259     452 2516
C5H8 1,2-Butadiene, 3-methyl- 29 B2 1307 1191 0.911 453 2517
28 B2 1525 1369 0.898 453 2518
27 B2 1601 1470 0.918 453 2519
26 B2 3152 2916 0.925 453 2520
25 B2 3257 2941 0.903 453 2521
23 B1 288 187 0.649 453 2522
22 B1 511 443 0.868 453 2523
21 B1 1117 1004 0.899 453 2524
20 B1 1199 1068 0.891 453 2525
19 B1 1609 1470 0.914 453 2526
CH3ONO Methyl nitrite 12 A" 1608 1438 0.894 454 2527
13 A" 1277 1143 0.895 454 2528
14 A" 366     454 2529
15 A" 244 186 0.763 454 2530
CH3SSCH3 Disulfide, dimethyl 6 A 1491 1311 0.879 455 2531
7 A 1073 955 0.890 455 2532
8 A 1071 949 0.886 455 2533
9 A 765 694 0.908 455 2534
10 A 542 509 0.940 455 2535
C6H10 1,5-Hexadiene 24 Bg 1427 1280 0.897 456 2536
26 Bg 1126 996 0.885 456 2537
27 Bg 1055 913 0.865 456 2538
28 Bg 619 614 0.992 456 2539
29 Bg 184 264 1.434 456 2540
CH3SSCH3 Disulfide, dimethyl 11 A 255 240 0.943 457 2541
12 A 178 134 0.754 457 2542
C6H10 2-Hexyne 37 A 796 740 0.929 458 2543
38 A 472 392 0.830 458 2544
39 A 256 238 0.929 458 2545
40 A 235 220 0.935 458 2546
41 A 88 88 0.995 458 2547
CH3PH2 Methyl phosphine 15 A 249 207 0.832 459 2548
13 A 1123 1017 0.906 459 2549
12 A 1595 1450 0.909 459 2550
11 A 2533 2312 0.913 459 2551
10 A 3248 2992 0.921 459 2552
9 A 730 677 0.927 459 2553
8 A 796 740 0.930 459 2554
7 A 1090 977 0.897 459 2555
6 A 1222 1086 0.889 459 2556
5 A 1458 1238 0.849 459 2557
4 A 1590 1450 0.912 459 2558
3 A 2539 2297 0.905 459 2559
C6H8 1,3,5-Hexatriene, (E)- 28 Bu 3279 2953 0.900 460 2560
29 Bu 1838 1629 0.886 460 2561
30 Bu 1579 1432 0.907 460 2562
31 Bu 1429 1295 0.906 460 2563
32 Bu 1381 1255 0.909 460 2564
33 Bu 1217 1186 0.975 460 2565
34 Bu 1036 963 0.930 460 2566
35 Bu 579 590 1.019 460 2567
36 Bu 159 170 1.070 460 2568
CH3PH2 Methyl phosphine 2 A 3176 2938 0.925 461 2569
1 A 3260 3000 0.920 461 2570
CH3F Methyl fluoride 6 E 1301 1182 0.909 462 2571
5 E 1614 1467 0.909 462 2572
4 E 3272 3006 0.919 462 2573
3 A1 1170 1049 0.897 462 2574
2 A1 1625 1464 0.901 462 2575
1 A1 3190 2930 0.918 462 2576
C5H6S Thiophene, 3-methyl- 12 A' 1269 1154 0.909 463 2577
11 A' 1363 1234 0.905 463 2578
10 A' 1513 1373 0.907 463 2579
9 A' 1541 1385 0.899 463 2580
8 A' 1593 1407 0.883 463 2581
7 A' 1616 1447 0.896 463 2582
C4H6 Cyclobutene 15 B1 1196 1074 0.898 464 2583
16 B1 942 846 0.898 464 2584
17 B1 718 635 0.884 464 2585
18 B2 3319 3047 0.918 464 2586
19 B2 3171 2916 0.920 464 2587
20 B2 1592 1427 0.896 464 2588
21 B2 1442 1294 0.897 464 2589
22 B2 1351 1214 0.898 464 2590
23 B2 958 888 0.927 464 2591
24 B2 932 740 0.794 464 2592
C5H6S Thiophene, 3-methyl- 6 A' 1760 1543 0.876 465 2593
5 A' 3163 2923 0.924 465 2594
4 A' 3243 2971 0.916 465 2595
3 A' 3344 3062 0.916 465 2596
CH3ONO Methyl nitrite 1 A' 3322 3037 0.914 466 2597
2 A' 3207 2950 0.920 466 2598
CH3SiH3 methyl silane 1 A1 3157 2898 0.918 467 2599
2 A1 2331 2166 0.929 467 2600
3 A1 1414 1260 0.891 467 2601
4 A1 1039 940 0.905 467 2602
5 A1 723 700 0.968 467 2603
6 A2 198 187 0.945 467 2604
7 E 3229 2982 0.924 467 2605
8 E 2314 2169 0.937 467 2606
9 E 1576 1403 0.890 467 2607
10 E 1045 980 0.938 467 2608
11 E 958 868 0.906 467 2609
12 E 559 540 0.966 467 2610
CH3SSCH3 Disulfide, dimethyl 1 A 3290 2990 0.909 468 2611
2 A 3274 2983 0.911 468 2612
3 A 3191 2913 0.913 468 2613
4 A 1594 1426 0.894 468 2614
5 A 1587 1419 0.894 468 2615
CO Carbon monoxide 1 Σ 2441 2170 0.889 469 2616
C3H7N Cyclopropylamine 1 A 3722 3348 0.900 470 2617
2 A 3364 3100 0.922 470 2618
3 A 3275 3032 0.926 470 2619
4 A 3225 2975 0.922 470 2620
5 A 1797 1617 0.900 470 2621
LiOH lithium hydroxide 1 Σ 4317 3688 0.854 471 2622
2 Σ 1005 871 0.866 471 2623
3 Π 382 257 0.671 471 2624
C3H7N Cyclopropylamine 6 A 1641 1456 0.887 472 2625
7 A 1533 1374 0.896 472 2626
8 A 1326 1214 0.915 472 2627
H2 Hydrogen diatomic 1 Σg 4594 4401 0.958 473 2628
C3H7N Cyclopropylamine 9 A 1275 1168 0.916 474 2629
10 A 1163 1150 0.989 474 2630
11 A 1078 1020 0.946 474 2631
12 A 934 989 1.059 474 2632
13 A 869 805 0.927 474 2633
14 A 828 762 0.921 474 2634
15 A 436 408 0.935 474 2635
16 A 3798 3412 0.898 474 2636
17 A 3349 3100 0.926 474 2637
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 10 A 3159 2867 0.908 475 2638
11 A 1625 1448 0.891 475 2639
12 A 1617 1448 0.895 475 2640
13 A 1608 1448 0.900 475 2641
C3H7N Cyclopropylamine 18 A 3265 3023 0.926 476 2642
19 A 1574 1424 0.905 476 2643
20 A 1376 1104 0.802 476 2644
21 A 1298 1045 0.805 476 2645
22 A 1238 1026 0.829 476 2646
23 A 1187 940 0.792 476 2647
24 A 977 884 0.905 476 2648
25 A 905 830 0.917 476 2649
26 A 427 396 0.928 476 2650
27 A 303 254 0.840 476 2651
C5H8 1,2-Butadiene, 3-methyl- 11 A1 364 349 0.960 477 2652
10 A1 774 726 0.938 477 2653
9 A1 1106 973 0.879 477 2654
8 A1 1412 1286 0.910 477 2655
7 A1 1539 1369 0.890 477 2656
6 A1 1591 1438 0.904 477 2657
5 A1 1632 1470 0.901 477 2658
4 A1 2207 1996 0.904 477 2659
3 A1 3157 2916 0.924 477 2660
2 A1 3258 2941 0.903 477 2661
C6H10 2-Hexyne 10 A 1602 1435 0.896 478 2662
11 A 1600 1450 0.906 478 2663
12 A 1540 1390 0.903 478 2664
13 A 1536 1382 0.900 478 2665
14 A 1516 1348 0.889 478 2666
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 39 A 67     479 2667
C6H8 1,3,5-Hexatriene, (E)- 12 Ag 468 444 0.948 480 2668
13 Ag 376 355 0.943 480 2669
14 Au 1150 1013 0.881 480 2670
15 Au 1080 941 0.871 480 2671
16 Au 1051 901 0.857 480 2672
17 Au 774 683 0.882 480 2673
18 Au 268     480 2674
19 Au 99 90 0.910 480 2675
20 Bg 1126 988 0.878 480 2676
21 Bg 1057 928 0.878 480 2677
22 Bg 996 872 0.875 480 2678
23 Bg 668     480 2679
24 Bg 213 217 1.018 480 2680
25 Bu 3369 3099 0.920 480 2681
26 Bu 3302 3045 0.922 480 2682
27 Bu 3291 3019 0.917 480 2683
C4H6 Cyclobutene 1 A1 3354 3060 0.912 481 2684
2 A1 3181 2935 0.923 481 2685
3 A1 1777 1570 0.884 481 2686
4 A1 1618 1450 0.896 481 2687
5 A1 1347 1276 0.947 481 2688
6 A1 1213 1186 0.977 481 2689
7 A1 1064 1113 1.046 481 2690
8 A1 954 886 0.929 481 2691
9 A2 3206 2955 0.922 481 2692
10 A2 1279 1276 0.998 481 2693
11 A2 1141 1081 0.948 481 2694
12 A2 1048 850 0.811 481 2695
13 A2 344 325 0.943 481 2696
C5H10S 2H-Thiopyran, tetrahydro- 15 A 1093 965 0.883 482 2697
16 A 1061 897 0.845 482 2698
17 A 903 826 0.914 482 2699
18 A 866 813 0.938 482 2700
19 A 706 656 0.929 482 2701
20 A 542 504 0.931 482 2702
21 A 382 359 0.940 482 2703
22 A 370 344 0.929 482 2704
23 A 190 194 1.023 482 2705
24 A 3243 2948 0.909 482 2706
25 A 3199 2929 0.916 482 2707
26 A 3180 2892 0.909 482 2708
27 A 3157 2878 0.912 482 2709
28 A 1604 1433 0.894 482 2710
29 A 1590 1405 0.884 482 2711
30 A 1517 1338 0.882 482 2712
C4H6 Cyclobutene 14 B1 3224 2955 0.917 483 2713
H2CS Thioformaldehyde 1 A1 3244 2971 0.916 484 2714
2 A1 1630 1456 0.893 484 2715
3 A1 1174 1059 0.902 484 2716
4 B1 1153 990 0.859 484 2717
5 B2 3335 3025 0.907 484 2718
6 B2 1089 991 0.910 484 2719
C4N2 2-Butynedinitrile 1 Σg 2687 2290 0.852 485 2720
C5H10S 2H-Thiopyran, tetrahydro- 39 A 864 791 0.916 486 2721
40 A 746 688 0.923 486 2722
41 A 428 398 0.930 486 2723
42 A 252 242 0.962 486 2724
C4N2 2-Butynedinitrile 2 Σg 2457 2119 0.863 487 2725
3 Σg 635 692 1.089 487 2726
4 Σu 2621 2241 0.855 487 2727
5 Σu 1215 1154 0.950 487 2728
6 Πg 652 504 0.772 487 2729
7 Πg 320 263 0.821 487 2730
8 Πu 570 472 0.829 487 2731
9 Πu 127 107 0.844 487 2732
BeO beryllium oxide 1 Σ 1729 1457 0.843 488 2733
C3H5 Allyl radical 12 B1 546 518 0.949 489 2734
MgO magnesium oxide 1 Σ 747 785 1.051 490 2735
NaOH sodium hydroxide 1 Σ 4251 3637 0.855 491 2736
2 Σ 607 540 0.890 491 2737
3 Π 318 300 0.945 491 2738
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1 A 3272 2971 0.908 492 2739
2 A 3263 2971 0.910 492 2740
3 A 3244 2971 0.916 492 2741
4 A 3240 2971 0.917 492 2742
5 A 3227 2971 0.921 492 2743
6 A 3218 2971 0.923 492 2744
7 A 3185 2918 0.916 492 2745
8 A 3183 2899 0.911 492 2746
9 A 3166 2867 0.906 492 2747
14 A 1606 1448 0.902 492 2748
15 A 1601 1448 0.905 492 2749
C5H8 1,3-Pentadiene, (E)- 11 A 1566 1422 0.908 493 2750
12 A 1535 1385 0.902 493 2751
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 16 A 1589 1448 0.911 494 2752
17 A 1544 1386 0.898 494 2753
18 A 1530 1364 0.891 494 2754
19 A 1489 1339 0.899 494 2755
20 A 1461 1315 0.900 494 2756
21 A 1404 1244 0.886 494 2757
22 A 1282 1154 0.900 494 2758
23 A 1217 1110 0.912 494 2759
24 A 1171 1058 0.903 494 2760
C6H8 1,3,5-Hexatriene, (E)- 1 Ag 3369 3085 0.916 495 2761
2 Ag 3298 3054 0.926 495 2762
3 Ag 3291 3054 0.928 495 2763
4 Ag 3281 2989 0.911 495 2764
C5H8 1,3-Pentadiene, (E)- 26 A 1141 1002 0.878 496 2765
27 A 1088 912 0.839 496 2766
28 A 1049 899 0.857 496 2767
29 A 933 820 0.879 496 2768
30 A 703 615 0.875 496 2769
33 A 136 129 0.945 496 2770
C6H8 1,3,5-Hexatriene, (E)- 5 Ag 1878 1627 0.867 497 2771
6 Ag 1778 1579 0.888 497 2772
7 Ag 1547 1400 0.905 497 2773
8 Ag 1438 1288 0.896 497 2774
9 Ag 1418 1220 0.860 497 2775
10 Ag 1299 1192 0.917 497 2776
11 Ag 1010 934 0.925 497 2777
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 25 A 1066     498 2778
26 A 1056 954 0.903 498 2779
CN Cyano radical 1 Σ 1997 2069 1.036 499 2780
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 27 A 1035     500 2781
28 A 1009 924 0.916 500 2782
29 A 951 882 0.928 500 2783
30 A 784 724 0.923 500 2784
31 A 690 632 0.916 500 2785
32 A 455 427 0.939 500 2786
33 A 372 336 0.902 500 2787
34 A 356     500 2788
35 A 273     500 2789
36 A 242     500 2790
37 A 220 215 0.977 500 2791
38 A 178     500 2792
Si2H6 disilane 2 A1g 1029 909 0.884 501 2793
C4H9N Cyclobutylamine 7 A' 1794 1614 0.900 502 2794
8 A' 1630 1467 0.900 502 2795
9 A' 1594 1443 0.905 502 2796
10 A' 1511 1390 0.920 502 2797
11 A' 1419 1291 0.910 502 2798
12 A' 1341 1237 0.922 502 2799
13 A' 1262 1137 0.901 502 2800
14 A' 1158 1120 0.967 502 2801
15 A' 1022 1050 1.028 502 2802
16 A' 959 965 1.006 502 2803
17 A' 950 788 0.829 502 2804
18 A' 878 752 0.856 502 2805
19 A' 724 606 0.837 502 2806
20 A' 431 448 1.039 502 2807
21 A' 166 174 1.048 502 2808
Si2H6 disilane 3 A1g 447 434 0.971 503 2809
4 A1u 134 131 0.981 503 2810
5 A2u 2319 2154 0.929 503 2811
6 A2u 946 844 0.892 503 2812
7 Eg 2316 2155 0.931 503 2813
8 Eg 1025 929 0.907 503 2814
9 Eg 694 625 0.900 503 2815
10 Eu 2325 2179 0.937 503 2816
11 Eu 1041 940 0.903 503 2817
12 Eu 417 379 0.909 503 2818
C4H9N Cyclobutylamine 32 A" 1000 912 0.912 504 2819
33 A" 984 883 0.897 504 2820
34 A" 824 788 0.956 504 2821
35 A" 419 354 0.845 504 2822
36 A" 305 240 0.786 504 2823
CCl2 dichloromethylene 1 A1 788 730 0.926 505 2824
2 A1 365 335 0.919 505 2825
3 B2 834 758 0.909 505 2826
C5H10S 2H-Thiopyran, tetrahydro- 1 A 3243 2948 0.909 506 2827
2 A 3207 2929 0.913 506 2828
3 A 3193 2929 0.917 506 2829
4 A 3180 2904 0.913 506 2830
5 A 3158 2878 0.911 506 2831
6 A 3142 2849 0.907 506 2832
7 A 1622 1451 0.895 506 2833
8 A 1607 1440 0.896 506 2834
9 A 1596 1426 0.893 506 2835
10 A 1511 1348 0.892 506 2836
11 A 1463 1299 0.888 506 2837
CHOCHCHCH3 2-Butenal 25 A" 309 295 0.954 507 2838
26 A" 211 173 0.821 507 2839
27 A" 136 122 0.894 507 2840
C5H10S 2H-Thiopyran, tetrahydro- 12 A 1379 1237 0.897 508 2841
13 A 1347 1215 0.902 508 2842
14 A 1178 1061 0.901 508 2843
31 A 1491 1313 0.881 508 2844
32 A 1425 1269 0.890 508 2845
33 A 1393 1259 0.904 508 2846
34 A 1269 1141 0.899 508 2847
35 A 1191 1090 0.915 508 2848
36 A 1158 1013 0.875 508 2849
37 A 1006 929 0.923 508 2850
38 A 984 905 0.919 508 2851
C3H5 Allyl radical 1 A1 3377 3114 0.922 509 2852
2 A1 3292 3048 0.926 509 2853
4 A1 1622 1488 0.918 509 2854
5 A1 1328 1245 0.938 509 2855
6 A1 1065 1066 1.001 509 2856
7 A1 451 427 0.947 509 2857
9 A2 572 549 0.960 509 2858
10 B1 1031 968 0.939 509 2859
11 B1 806 802 0.995 509 2860
13 B2 3373 3105 0.921 509 2861
14 B2 3275 3016 0.921 509 2862
15 B2 1613 1463 0.907 509 2863
16 B2 1519 1389 0.915 509 2864
17 B2 1233 1182 0.959 509 2865
C5H8 1,3-Pentadiene, (E)- 1 A 3365 3090 0.918 510 2866
2 A 3296 3015 0.915 510 2867
3 A 3287 3015 0.917 510 2868
4 A 3277 3015 0.920 510 2869
5 A 3276 3015 0.920 510 2870
CCl carbon monochloride 1 Σ 864 877 1.014 511 2871
CF Fluoromethylidyne 1 Σ 1403 1308 0.932 512 2872
NF2 Difluoroamino radical 3 B2 1185 942 0.795 513 2873
2 A1 672 573 0.853 513 2874
1 A1 1273 1075 0.844 513 2875
OH Hydroxyl radical 1 Σ 4054 3738 0.922 514 2876
C5H8 1,3-Pentadiene, (E)- 6 A 3232 2940 0.910 515 2877
CH Methylidyne 1 Σ 3030 2861 0.944 516 2878
CS carbon monosulfide 1 Σ 1430 1285 0.899 517 2879
C4H8O Cyclobutanol 30 A 979 902 0.922 518 2880
29 A 1013 927 0.915 518 2881
28 A 1133 958 0.846 518 2882
27 A 1294 1029 0.795 518 2883
26 A 1357 1160 0.855 518 2884
25 A 1371 1199 0.874 518 2885
24 A 1424 1211 0.850 518 2886
23 A 1598 1438 0.900 518 2887
22 A 3167 2964 0.936 518 2888
21 A 3230 2979 0.922 518 2889
20 A 194 170 0.874 518 2890
19 A 492 457 0.930 518 2891
18 A 659 602 0.914 518 2892
17 A 811 750 0.925 518 2893
16 A 974 825 0.847 518 2894
15 A 1046 963 0.921 518 2895
14 A 1178 1071 0.909 518 2896
13 A 1255 1097 0.874 518 2897
12 A 1314 1120 0.853 518 2898
11 A 1390 1241 0.893 518 2899
10 A 1442 1278 0.886 518 2900
9 A 1569 1393 0.888 518 2901
8 A 1606 1450 0.903 518 2902
7 A 1642 1469 0.895 518 2903
C5H8 1,3-Pentadiene, (E)- 7 A 3153 2919 0.926 519 2904
8 A 1888 1661 0.880 519 2905
9 A 1810 1610 0.889 519 2906
10 A 1609 1433 0.891 519 2907
13 A 1442 1316 0.913 519 2908
14 A 1425 1299 0.911 519 2909
15 A 1401 1280 0.914 519 2910
16 A 1288 1166 0.905 519 2911
17 A 1166 1037 0.890 519 2912
18 A 1053 985 0.935 519 2913
19 A 969 862 0.889 519 2914
20 A 510 483 0.947 519 2915
21 A 485 418 0.862 519 2916
22 A 212 212 0.999 519 2917
23 A 3198 2971 0.929 519 2918
24 A 1597 1453 0.910 519 2919
25 A 1170 1017 0.870 519 2920
CH2NH Methanimine 1 A' 3701 3263 0.882 520 2921
2 A' 3284 3024 0.921 520 2922
3 A' 3191 2914 0.913 520 2923
4 A' 1875 1638 0.874 520 2924
5 A' 1610 1452 0.902 520 2925
6 A' 1489 1344 0.903 520 2926
7 A' 1159 1058 0.913 520 2927
8 A" 1265 1127 0.891 520 2928
HCO Formyl radical 2 A' 2135 1868 0.875 521 2929
1 A' 2853 2434 0.853 521 2930
CH2NH Methanimine 9 A" 1222 1061 0.868 522 2931
CF2 Difluoromethylene 1 A1 1383 1225 0.886 523 2932
2 A1 742 667 0.899 523 2933
3 B2 1280 1114 0.871 523 2934
CF3 Trifluoromethyl radical 1 A1 1210 1089 0.900 524 2935
2 A1 765 701 0.916 524 2936
CHOCHCHCH3 2-Butenal 17 A' 489 464 0.949 525 2937
16 A' 582 539 0.927 525 2938
15 A' 1005 973 0.968 525 2939
14 A' 1153 1074 0.932 525 2940
13 A' 1250 1147 0.918 525 2941
12 A' 1384 1253 0.906 525 2942
11 A' 1433 1304 0.910 525 2943
10 A' 1533 1375 0.897 525 2944
CF3 Trifluoromethyl radical 3 E 1420 1260 0.888 526 2945
4 E 561 509 0.907 526 2946
Si2H6 disilane 1 A1g 2333 2152 0.922 527 2947
C4H9N Cyclobutylamine 22 A" 3788 3411 0.900 528 2948
CHOCHCHCH3 2-Butenal 5 A' 3093 2805 0.907 529 2949
4 A' 3163 2938 0.929 529 2950
3 A' 3249 2963 0.912 529 2951
2 A' 3280 2995 0.913 529 2952
1 A' 3323 3058 0.920 529 2953
C4H9N Cyclobutylamine 23 A" 3229 2970 0.920 530 2954
24 A" 3179 2957 0.930 530 2955
25 A" 1592 1452 0.912 530 2956
26 A" 1469 1213 0.826 530 2957
27 A" 1390 1185 0.852 530 2958
28 A" 1377 1168 0.848 530 2959
29 A" 1324 1036 0.782 530 2960
30 A" 1267     530 2961
31 A" 1112 925 0.832 530 2962
C4H8O Cyclobutanol 31 A 846 781 0.923 531 2963
32 A 423 380 0.899 531 2964
33 A 326 243 0.745 531 2965
HO2 Hydroperoxy radical 1 A' 4073 3436 0.844 532 2966
2 A' 1608 1392 0.865 532 2967
3 A' 1268 1098 0.866 532 2968
SiH2Cl2 dichlorosilane 9 B2 602 590 0.981 533 2969
CHOCHCHCH3 2-Butenal 18 A' 225 230 1.023 534 2970
19 A" 3213 2980 0.928 534 2971
20 A" 1597 1455 0.911 534 2972
21 A" 1181 1042 0.882 534 2973
22 A" 1139 973 0.854 534 2974
23 A" 1100 928 0.844 534 2975
24 A" 866 780 0.900 534 2976
C4H5N Cyclopropanecarbonitrile 1 A' 3382 3120 0.923 535 2977
2 A' 3332 3052 0.916 535 2978
3 A' 3288 3044 0.926 535 2979
4 A' 2590 2264 0.874 535 2980
5 A' 1639 1468 0.896 535 2981
SiH2Cl2 dichlorosilane 8 B2 968 876 0.905 536 2982
C5H12S Propane, 2-methyl-2-(methylthio)- 1 A 3271 2967 0.907 537 2983
2 A 3247 2967 0.914 537 2984
3 A 3230 2967 0.919 537 2985
4 A 3221 2967 0.921 537 2986
5 A 3190 2924 0.916 537 2987
6 A 3169 2875 0.907 537 2988
7 A 3160 2875 0.910 537 2989
8 A 1636 1460 0.893 537 2990
9 A 1622 1460 0.900 537 2991
10 A 1609 1445 0.898 537 2992
11 A 1604 1435 0.895 537 2993
12 A 1554 1391 0.895 537 2994
13 A 1527 1364 0.893 537 2995
14 A 1486 1318 0.887 537 2996
15 A 1347 1210 0.898 537 2997
16 A 1308 1161 0.888 537 2998
17 A 1140 1026 0.900 537 2999
18 A 1063     537 3000
19 A 1010 932 0.922 537 3001
20 A 878 815 0.928 537 3002
21 A 781 722 0.925 537 3003
22 A 629 588 0.935 537 3004
23 A 449 419 0.934 537 3005
24 A 392 367 0.936 537 3006
25 A 343 322 0.938 537 3007
26 A 296     537 3008
27 A 233 226 0.970 537 3009
28 A 3276 2967 0.906 537 3010
29 A 3244 2967 0.915 537 3011
30 A 3238 2967 0.916 537 3012
31 A 3217 2967 0.922 537 3013
32 A 3157 2875 0.911 537 3014
SiH2Cl2 dichlorosilane 7 B1 649 602 0.928 538 3015
6 B1 2430 2237 0.921 538 3016
5 A2 785 710 0.905 538 3017
4 A1 205 188 0.919 538 3018
3 A1 544 527 0.969 538 3019
2 A1 1042 954 0.916 538 3020
1 A1 2420 2224 0.919 538 3021
CH Methylidyne 1 Σ 3352 3145 0.938 539 3022
C4H8O Cyclobutanol 6 A 3173 2875 0.906 540 3023
5 A 3194 2943 0.922 540 3024
4 A 3216 2968 0.923 540 3025
3 A 3237 2979 0.920 540 3026
2 A 3253 2993 0.920 540 3027
1 A 4172 3656 0.876 540 3028
C3H4 cyclopropene 15 B2 870 769 0.884 541 3029
14 B2 1153 1011 0.877 541 3030
13 B2 1180 1043 0.884 541 3031
12 B2 3410 3124 0.916 541 3032
11 B1 697 569 0.817 541 3033
10 B1 1194 1088 0.911 541 3034
9 B1 3237 2995 0.925 541 3035
8 A2 986 820 0.832 541 3036
7 A2 1098 996 0.907 541 3037
6 A1 1007 905 0.899 541 3038
5 A1 1242 1110 0.894 541 3039
4 A1 1638 1483 0.905 541 3040
3 A1 1856 1653 0.890 541 3041
2 A1 3177 2909 0.916 541 3042
1 A1 3462 3158 0.912 541 3043
ClNO Nitrosyl chloride 3 A' 283 332 1.171 542 3044
2 A' 645 596 0.923 542 3045
1 A' 2168 1800 0.830 542 3046
HCO Formyl radical 3 A' 1229 1081 0.879 543 3047
SF6 Sulfur Hexafluoride 6 T2u 378 347 0.918 544 3048
5 T2g 561 525 0.936 544 3049
4 T1u 661 616 0.931 544 3050
3 T1u 1060 948 0.894 544 3051
2 Eg 705 642 0.911 544 3052
1 A1g 834 774 0.927 544 3053
C4H9N Cyclobutylamine 1 A' 3712 3345 0.901 545 3054
2 A' 3258 2975 0.913 545 3055
3 A' 3224 2950 0.915 545 3056
4 A' 3203 2918 0.911 545 3057
5 A' 3183 2905 0.913 545 3058
6 A' 3122 2887 0.925 545 3059
C3H3 Propargyl radical 7 B1 491 490 0.997 546 3060
6 B1 663 687 1.036 546 3061
1 A1 3593 3322 0.925 546 3062
CHOCHCHCH3 2-Butenal 9 A' 1543 1391 0.902 547 3063
8 A' 1601 1455 0.909 547 3064
7 A' 1856 1649 0.888 547 3065
6 A' 1986 1720 0.866 547 3066
C4H5N Cyclopropanecarbonitrile 23 A" 614 543 0.885 548 3067
24 A" 240 222 0.925 548 3068
6 A' 1500 1344 0.896 548 3069
7 A' 1300 1195 0.919 548 3070
8 A' 1230 1125 0.915 548 3071
9 A' 1182 1049 0.888 548 3072
10 A' 1019 941 0.924 548 3073
11 A' 868 808 0.931 548 3074
12 A' 804 736 0.916 548 3075
13 A' 583 527 0.905 548 3076
14 A' 237 222 0.936 548 3077
15 A" 3367 3094 0.919 548 3078
16 A" 3281 3040 0.927 548 3079
17 A" 1589 1442 0.908 548 3080
18 A" 1302 1180 0.907 548 3081
19 A" 1225 1070 0.873 548 3082
20 A" 1203 1088 0.904 548 3083
21 A" 1007 880 0.874 548 3084
22 A" 891 821 0.922 548 3085
C4H6 Methylenecyclopropane 1 A1 3275 3010 0.919 549 3086
2 A1 3254 3002 0.923 549 3087
3 A1 1977 1743 0.881 549 3088
4 A1 1608 1437 0.894 549 3089
5 A1 1557 1410 0.906 549 3090
6 A1 1157 1036 0.895 549 3091
7 A1 1129 1002 0.888 549 3092
8 A1 795 723 0.910 549 3093
9 A2 3324 3051 0.918 549 3094
10 A2 1269 1144 0.902 549 3095
11 A2 1036 937 0.904 549 3096
12 A2 669 616 0.921 549 3097
13 B1 3338 3071 0.920 549 3098
14 B1 1196 1072 0.896 549 3099
15 B1 1041 889 0.854 549 3100
16 B1 812 748 0.921 549 3101
17 B1 336 360 1.071 549 3102
18 B2 3357 3086 0.919 549 3103
19 B2 3248 2999 0.923 549 3104
20 B2 1566 1353 0.864 549 3105
21 B2 1236 1174 0.950 549 3106
22 B2 1189 1125 0.946 549 3107
23 B2 968 792 0.818 549 3108
24 B2 383 290 0.757 549 3109
C5H12S Propane, 2-methyl-2-(methylthio)- 33 A 1623 1460 0.900 550 3110
34 A 1607 1445 0.899 550 3111
35 A 1598 1445 0.904 550 3112
36 A 1589 1435 0.903 550 3113
37 A 1526 1364 0.894 550 3114
38 A 1341 1181 0.881 550 3115
39 A 1129 1026 0.909 550 3116
40 A 1059     550 3117
41 A 1045 952 0.911 550 3118
42 A 1005 932 0.928 550 3119
43 A 430 403 0.936 550 3120
44 A 327 305 0.932 550 3121
45 A 294     550 3122
46 A 243     550 3123
47 A 189     550 3124
48 A 53     550 3125
HCP HCP 1 Σ 3518 3217 0.914 551 3126
2 Σ 1473 1278 0.868 551 3127
3 Π 817 674 0.825 551 3128
HNC hydrogen isocyanide 1 Σ 4052 3653 0.901 552 3129
2 Σ 2290 2029 0.886 552 3130
3 Π 555 477 0.859 552 3131
SO2 Sulfur dioxide 1 A1 1361 1151 0.846 553 3132
2 A1 601 518 0.861 553 3133
3 B2 1564 1362 0.871 553 3134
SO3 Sulfur trioxide 1 A1' 1218 1065 0.875 554 3135
2 A2" 565 498 0.881 554 3136
3 E' 1548 1391 0.899 554 3137
4 E' 585 530 0.905 554 3138
AlCl3 Aluminum trichloride 1 A1' 403 375 0.932 555 3139
2 A2" 213 183 0.861 555 3140
3 E' 643 595 0.926 555 3141
4 E' 154 150 0.973 555 3142
LiCl lithium chloride 1 Σ 640 643 1.004 556 3143
C2Cl2 dichloroacetylene 1 Σg 2544 2234 0.878 557 3144
2 Σg 504 477 0.946 557 3145
3 Σu 1052 988 0.939 557 3146
4 Πg 457 333 0.728 557 3147
5 Πu 200 172 0.859 557 3148
LiH Lithium Hydride 1 Σ 1431 1405 0.982 558 3149
ClFO3 Perchloryl fluoride 1 A1 1113 1061 0.953 559 3150
2 A1 836 715 0.855 559 3151
3 A1 611 549 0.898 559 3152
4 E 1352 1315 0.973 559 3153
5 E 644 589 0.915 559 3154
6 E 441 405 0.918 559 3155
SiO2 silicon dioxide 2 Σu 1618 1416 0.876 560 3156
3 Πu 358 273 0.761 560 3157
BF3 Borane, trifluoro- 1 A1' 934 888 0.951 561 3158
2 A2" 746 691 0.926 561 3159
3 E' 1537 1449 0.943 561 3160
4 E' 511 480 0.940 561 3161
NaH sodium hydride 1 Σ 1180 1172 0.993 562 3162
PF5 Phosphorus pentafluoride 1 A1' 871 816 0.936 563 3163
2 A1' 690 648 0.940 563 3164
3 A2" 1049 947 0.903 563 3165
4 A2" 610 575 0.943 563 3166
5 E' 1099 1024 0.932 563 3167
6 E' 567 533 0.939 563 3168
7 E' 186 174 0.934 563 3169
8 E" 542 520 0.959 563 3170
H2SO4 Sulfuric acid 1 A 4105 3563 0.868 564 3171
2 A 1317 1216 0.923 564 3172
3 A 1234 1136 0.921 564 3173
4 A 947 831 0.878 564 3174
5 A 608 548 0.901 564 3175
6 A 476 422 0.885 564 3176
7 A 418 379 0.906 564 3177
8 A 293 224 0.765 564 3178
9 B 4100 3567 0.870 564 3179
10 B 1571 1452 0.925 564 3180
11 B 1253 1157 0.923 564 3181
12 B 1002 882 0.880 564 3182
13 B 620 558 0.900 564 3183
14 B 548 506 0.924 564 3184
15 B 339 288 0.848 564 3185
HNO3 Nitric acid 1 A' 4088 3550 0.868 565 3186
2 A' 1964 1708 0.870 565 3187
3 A' 1598 1331 0.833 565 3188
4 A' 1494 1325 0.887 565 3189
5 A' 1139 879 0.772 565 3190
6 A' 796 647 0.813 565 3191
7 A' 695 579 0.833 565 3192
8 A" 911 762 0.836 565 3193
9 A" 525 456 0.868 565 3194
PCl3 Phosphorus trichloride 1 A1 536 504 0.941 566 3195
2 A1 287 252 0.878 566 3196
3 E 531 482 0.908 566 3197
4 E 210 198 0.943 566 3198
SiF4 Silicon tetrafluoride 1 A1 839 800 0.953 567 3199
2 E 275 268 0.973 567 3200
3 T2 1086 1032 0.950 567 3201
4 T2 403 389 0.965 567 3202
FNO Nitrosyl fluoride 3 A' 715 520 0.727 568 3203
SO2Cl2 Sulfuryl chloride 7 B1 430 388 0.903 569 3204
8 B2 1550 1434 0.925 569 3205
9 B2 402 362 0.901 569 3206
FNO Nitrosyl fluoride 2 A' 969 766 0.791 570 3207
1 A' 2123 1844 0.869 570 3208
LiF lithium fluoride 1 Σ 980 911 0.930 571 3209
HSO3F Fluorosulfonic acid 12 A 320 266 0.831 572 3210
11 A 417 390 0.936 572 3211
10 A 456 409 0.896 572 3212
9 A 570 518 0.910 572 3213
8 A 600 551 0.918 572 3214
7 A 612 562 0.919 572 3215
6 A 925 823 0.890 572 3216
5 A 1005 896 0.892 572 3217
4 A 1240 1150 0.927 572 3218
3 A 1347 1243 0.923 572 3219
2 A 1601 1486 0.928 572 3220
1 A 4088 3602 0.881 572 3221
BeH2 beryllium dihydride 3 Πu 750 698 0.931 573 3222
SiH4 Silane 4 T2 1019 914 0.897 574 3223
BeH2 beryllium dihydride 2 Σu 2285 2159 0.945 575 3224
AlH3 aluminum trihydride 4 E' 854 783 0.917 576 3225
N2O Nitrous oxide 3 Π 694 589 0.849 577 3226
AlH3 aluminum trihydride 3 E' 2015 1883 0.934 578 3227
2 A2" 764 698 0.913 578 3228
1 A1' 2024 1900 0.939 578 3229
AlF3 Aluminum trifluoride 4 E' 257 263 1.025 579 3230
S2Cl2 Disulfur dichloride 5 B 530 461 0.870 580 3231
6 B 264 244 0.926 580 3232
AlF3 Aluminum trifluoride 3 E' 1017 935 0.919 581 3233
2 A2" 313 297 0.950 581 3234
1 A1' 730 690 0.945 581 3235
PF3 Phosphorus trifluoride 4 E 376 344 0.915 582 3236
HNO2 Nitrous acid 2 A' 2041 1700 0.833 583 3237
1 A' 4147 3591 0.866 583 3238
N2 Nitrogen diatomic 1 Σg 2740 2359 0.861 584 3239
H2O2 Hydrogen peroxide 4 A 393 371 0.943 585 3240
3 A 1166 877 0.752 585 3241
2 A 1631 1402 0.860 585 3242
1 A 4154 3599 0.866 585 3243
HF Hydrogen fluoride 1 Σ 4512 4138 0.917 586 3244
HCl Hydrogen chloride 1 Σ 3144 2991 0.951 587 3245
SO2Cl2 Sulfuryl chloride 6 B1 670 586 0.874 588 3246
5 A2 307 282 0.919 588 3247
4 A1 234 218 0.930 588 3248
3 A1 448 408 0.912 588 3249
2 A1 631 577 0.915 588 3250
1 A1 1294 1205 0.931 588 3251
ClF Chlorine monofluoride 1 Σ 863 783 0.908 589 3252
FNO3 Fluorine nitrate 2 A' 1558 1301 0.835 590 3253
1 A' 1985 1759 0.886 590 3254
NH2OH hydroxylamine 7 A" 3788 3359 0.887 591 3255
8 A" 1469 1295 0.881 591 3256
9 A" 451 386 0.856 591 3257
SiH4 Silane 1 A1 2351 2187 0.930 592 3258
2 E 1051 975 0.928 592 3259
3 T2 2338 2191 0.937 592 3260
N2O Nitrous oxide 1 Σ 2617 2224 0.850 593 3261
2 Σ 1397 1285 0.920 593 3262
S2Cl2 Disulfur dichloride 1 A 548 546 0.997 594 3263
2 A 526 466 0.886 594 3264
3 A 213 202 0.946 594 3265
4 A 94 95 1.011 594 3266
SiHCl3 Trichlorosilane 1 A1 2463 2261 0.918 595 3267
2 A1 516 499 0.967 595 3268
3 A1 272 254 0.934 595 3269
4 E 885 811 0.916 595 3270
PCl5 Phosphorus pentachloride 1 A1' 414 395 0.953 596 3271
2 A1' 296 370 1.251 596 3272
3 A2" 469 465 0.991 596 3273
4 A2" 323 299 0.926 596 3274
5 E' 619 592 0.957 596 3275
NH Imidogen 1 Σ 3501 3283 0.938 597 3276
SiH Silylidyne 1 Σ 2141 2043 0.954 598 3277
SiO Silicon monoxide 1 Σ 1412 1242 0.879 599 3278
BCl3 Borane, trichloro- 3 E' 998 956 0.958 600 3279
2 A2" 480 460 0.959 600 3280
1 A1' 494 471 0.954 600 3281
OClO Chlorine dioxide 3 B2 1229 1110 0.903 601 3282
2 A1 512 448 0.874 601 3283
1 A1 1033 946 0.916 601 3284
BHCl2 Borane, dichloro- 1 A1 2820 2617 0.928 602 3285
2 A1 761 740 0.972 602 3286
4 B1 845 784 0.928 602 3287
5 B2 1177 1089 0.925 602 3288
NH Imidogen 1 Σ 3589 3314 0.923 603 3289
SiN Silicon nitride 1 Σ 927 1151 1.242 604 3290
B2O2 Diboron dioxide 5 Πu 240 213 0.886 605 3291
4 Πg 550 410 0.745 605 3292
C2 Carbon diatomic 1 Σg 1911 1855 0.971 606 3293
B2O2 Diboron dioxide 3 Σu 2128 1898 0.892 607 3294
NF nitrogen fluoride 1 Σ 1274 1141 0.896 608 3295
PH phosphorus monohydride 1 Σ 2509 2364 0.942 609 3296
B2O2 Diboron dioxide 2 Σg 630 585 0.928 610 3297
1 Σg 2317 2060 0.889 610 3298
SiCl4 Silane, tetrachloro- 4 T2 242 221 0.914 611 3299
3 T2 646 621 0.962 611 3300
2 E 164 150 0.915 611 3301
BS boron sulfide 1 Σ 1257 1180 0.938 612 3302
SiCl4 Silane, tetrachloro- 1 A1 444 424 0.955 613 3303
CP Carbon monophosphide 1 Σ 1025 1240 1.210 614 3304
SiS silicon monosulfide 1 Σ 814 750 0.921 615 3305
Cl3PO Phosphoryl chloride 6 E 210 187 0.889 616 3306
5 E 370 333 0.901 616 3307
4 E 636 590 0.928 616 3308
3 A1 294 266 0.904 616 3309
2 A1 512 481 0.940 616 3310
ClNO2 Nitryl chloride 6 B2 494 408 0.827 617 3311
Cl3PO Phosphoryl chloride 1 A1 1439 1322 0.918 618 3312
PH3 Phosphine 4 E 1244 1118 0.899 619 3313
3 E 2550 2328 0.913 619 3314
2 A1 1112 992 0.892 619 3315
1 A1 2555 2323 0.909 619 3316
PF phosphorus monofluoride 1 Σ 872 847 0.971 620 3317
NH2OH hydroxylamine 6 A' 1126 895 0.795 621 3318
PCl phosphorus chloride 1 Σ 539 577 1.071 622 3319
NH2OH hydroxylamine 5 A' 1248 1115 0.894 623 3320
4 A' 1532 1353 0.883 623 3321
3 A' 1829 1605 0.877 623 3322
2 A' 3710 3294 0.888 623 3323
1 A' 4188 3650 0.872 623 3324
F3PO Phosphoryl fluoride 6 E 357 336 0.940 624 3325
5 E 508 482 0.948 624 3326
FNO3 Fluorine nitrate 3 A' 1274 928 0.728 625 3327
4 A' 1036 804 0.776 625 3328
5 A' 838 633 0.756 625 3329
6 A' 642 455 0.708 625 3330
B2H6 Diborane 11 B2g 900 850 0.944 626 3331
12 B2u 2779 2612 0.940 626 3332
13 B2u 1090 950 0.871 626 3333
14 B2u 404 368 0.911 626 3334
15 B3g 1160 1012 0.873 626 3335
16 B3u 2674 2525 0.944 626 3336
17 B3u 1772 1602 0.904 626 3337
18 B3u 1270 1177 0.927 626 3338
H2S2 HSSH 5 B 2858 2559 0.895 627 3339
6 B 981 878 0.895 627 3340
FNO3 Fluorine nitrate 7 A' 402 303 0.754 628 3341
8 A" 876 709 0.810 628 3342
9 A" 159 152 0.956 628 3343
ClF3 Chlorine trifluoride 1 A1 878 752 0.857 629 3344
2 A1 605 529 0.874 629 3345
3 A1 385 328 0.852 629 3346
S2 Sulfur diatomic 1 Σg 792 726 0.916 630 3347
F3PO Phosphoryl fluoride 1 A1 1541 1417 0.920 631 3348
2 A1 942 873 0.927 631 3349
3 A1 512 472 0.922 631 3350
4 E 1057 991 0.938 631 3351
ClF3 Chlorine trifluoride 4 B1 367 328 0.893 632 3352
5 B2 729 702 0.962 632 3353
6 B2 489 442 0.903 632 3354
HOCl hypochlorous acid 1 A' 4144 3609 0.871 633 3355
2 A' 1370 1239 0.904 633 3356
3 A' 827 724 0.876 633 3357
Cl2O Dichlorine monoxide 1 A1 734 639 0.871 634 3358
2 A1 338 296 0.877 634 3359
3 B2 883 686 0.777 634 3360
BH3 boron trihydride 4 E' 1288 1197 0.929 635 3361
3 E' 2748 2602 0.947 635 3362
Si2 Silicon diatomic 1 Σg 588 511 0.868 636 3363
NaCl Sodium Chloride 1 Σ 353 365 1.032 637 3364
NH3 Ammonia 1 A1 3686 3337 0.905 638 3365
2 A1 1147 950 0.828 638 3366
AlCl Aluminum monochloride 1 Σ 472 482 1.021 639 3367
AlF Aluminum monofluoride 1 Σ 833 802 0.963 640 3368
NH3 Ammonia 3 E 3807 3444 0.905 641 3369
4 E 1802 1627 0.903 641 3370
NaF sodium fluoride 1 Σ 574 536 0.934 642 3371
MgH2 magnesium dihydride 2 Σu 1666 1572 0.944 643 3372
B2Cl4 Diboron tetrachloride 2 A1 420 401 0.956 644 3373
3 A1 182 176 0.969 644 3374
5 B2 760 728 0.958 644 3375
6 B2 309 289 0.936 644 3376
7 E 957 917 0.958 644 3377
8 E 528 512 0.970 644 3378
9 E 108 104 0.960 644 3379
MgH2 magnesium dihydride 3 Πu 480 440 0.917 645 3380
SiF silicon monofluoride 1 Σ 884 857 0.969 646 3381
BHCl2 Borane, dichloro- 6 B2 932 892 0.957 647 3382
H2O2 Hydrogen peroxide 5 B 4153 3608 0.869 648 3383
6 B 1480 1266 0.856 648 3384
H2O Water 1 A1 4142 3657 0.883 649 3385
2 A1 1751 1595 0.911 649 3386
3 B2 4237 3756 0.887 649 3387
F2 Fluorine diatomic 1 Σg 1212 917 0.757 650 3388
Cl2 Chlorine diatomic 1 Σg 598 560 0.936 651 3389
HNO2 Nitrous acid 3 A' 1498 1263 0.843 652 3390
4 A' 1088 790 0.726 652 3391
PCl5 Phosphorus pentachloride 8 E" 281 261 0.929 653 3392
7 E' 103 100 0.973 653 3393
6 E' 293 273 0.931 653 3394
HNO2 Nitrous acid 5 A' 800 596 0.744 654 3395
6 A" 587 543 0.925 654 3396
H2S Hydrogen sulfide 1 A1 2868 2615 0.912 655 3397
2 A1 1319 1183 0.897 655 3398
3 B2 2877 2626 0.913 655 3399
F2O Difluorine monoxide 1 A1 1202 928 0.772 656 3400
2 A1 596 461 0.774 656 3401
AlF2Cl Aluminum chloride difluoride 1 A1 872 820 0.940 657 3402
F2O Difluorine monoxide 3 B2 1196 831 0.695 658 3403
NF3 Nitrogen trifluoride 1 A1 1244 1032 0.830 659 3404
2 A1 772 647 0.838 659 3405
3 E 1222 907 0.742 659 3406
4 E 596 492 0.825 659 3407
PF3 Phosphorus trifluoride 1 A1 960 892 0.929 660 3408
2 A1 528 487 0.923 660 3409
3 E 921 860 0.934 660 3410
SiHCl3 Trichlorosilane 6 E 193 176 0.913 661 3411
HOF Hypofluorous acid 1 A' 4121 3537 0.858 662 3412
2 A' 1602 1393 0.870 662 3413
3 A' 1166 886 0.760 662 3414
SiHCl3 Trichlorosilane 5 E 621 600 0.966 663 3415
BCl3 Borane, trichloro- 4 E' 273 243 0.891 664 3416
HNO Nitrosyl hydride 3 A' 1728 1501 0.869 665 3417
AlF2Cl Aluminum chloride difluoride 2 A1 530 500 0.944 666 3418
3 A1 244 250 1.023 666 3419
4 B1 277 260 0.940 666 3420
BH3 boron trihydride 2 A2" 1219 1148 0.941 667 3421
AlF2Cl Aluminum chloride difluoride 5 B2 1007 900 0.894 668 3422
6 B2 190 200 1.054 668 3423
MgS magnesium sulfide 1 Σ 543 529 0.975 669 3424
SO Sulfur monoxide 1 Σ 1309 1151 0.879 670 3425
1 Σ 1324 1069 0.807 670 3426
LiO lithium oxide 1 Σ 865 815 0.942 671 3427
PH phosphorus monohydride 1 Σ 2528 2415 0.955 672 3428
P2 Phosphorus diatomic 1 Σg 909 781 0.859 673 3429
ClO Monochlorine monoxide 1 Σ 800 854 1.067 674 3430
P4 Phosphorus tetramer 1 A1 684 601 0.878 675 3431
SF Monosulfur monofluoride 1 Σ 871 838 0.961 676 3432
PN Phosphorus mononitride 1 Σ 1600 1337 0.836 677 3433
P4 Phosphorus tetramer 2 E 401 361 0.899 678 3434
3 T2 514 467 0.909 678 3435
AlS Aluminum sulfide 1 Σ 621 617 0.994 679 3436
ClNO2 Nitryl chloride 1 A1 1530 1267 0.828 680 3437
2 A1 943 793 0.841 680 3438
3 A1 504 364 0.721 680 3439
4 B1 788 652 0.827 680 3440
5 B2 1897 1684 0.887 680 3441
HCF Fluoromethylene 1 A' 3033 2643 0.871 681 3442
2 A' 1560 1403 0.900 681 3443
3 A' 1319 1189 0.902 681 3444
H2S2 HSSH 1 A 2858 2556 0.894 682 3445
Li2 Lithium diatomic 1 Σg 337 351 1.043 683 3446
H2S2 HSSH 2 A 980 882 0.900 684 3447
3 A 548 515 0.939 684 3448
4 A 445 417 0.937 684 3449
B2H6 Diborane 1 Ag 2694 2524 0.937 685 3450
2 Ag 2231 2104 0.943 685 3451
3 Ag 1291 1180 0.914 685 3452
4 Ag 819 794 0.970 685 3453
5 Au 888 833 0.938 685 3454
6 B1g 2763 2591 0.938 685 3455
7 B1g 990 915 0.925 685 3456
8 B1u 2006 1915 0.955 685 3457
9 B1u 1061 973 0.917 685 3458
10 B2g 1886 1768 0.937 685 3459
SiH3Cl chlorosilane 1 A1 2385 2201 0.923 686 3460
2 A1 1046 949 0.907 686 3461
3 A1 555 551 0.992 686 3462
4 E 2386 2195 0.920 686 3463
5 E 1042 954 0.916 686 3464
6 E 722 664 0.920 686 3465
AlFCl2 Aluminum dichloride fluoride 1 A1 937 850 0.908 687 3466
2 A1 456 450 0.988 687 3467
3 A1 158 150 0.947 687 3468
4 B1 243 220 0.904 687 3469
5 B2 655 610 0.931 687 3470
6 B2 210 200 0.955 687 3471
SiH3F monofluorosilane 1 A1 2385 2206 0.925 688 3472
2 A1 1099 990 0.901 688 3473
3 A1 919 872 0.949 688 3474
4 E 2374 2196 0.925 688 3475
5 E 1047 956 0.913 688 3476
6 E 794 728 0.917 688 3477
SiCl2 Dichlorosilylene 1 A1 529 522 0.986 689 3478
2 A1 224 201 0.897 689 3479
3 B2 513 509 0.993 689 3480
BeF Beryllium monofluoride 1 Σ 1272 1247 0.980 690 3481
BeH beryllium monohydride 1 Σ 2117 2061 0.973 691 3482
BeS beryllium sulfide 1 Σ 1065 998 0.937 692 3483
B2Cl4 Diboron tetrachloride 1 A1 1186 1122 0.946 693 3484
BHF2 Difluoroborane 1 A1 2815 2621 0.931 694 3485
2 A1 1217 1164 0.957 694 3486
3 A1 575 542 0.943 694 3487
4 B1 1020 924 0.905 694 3488
5 B2 1480 1402 0.947 694 3489
PH2 Phosphino radical 1 A1 2531 2310 0.913 695 3490
2 A1 1229 1102 0.896 695 3491
SiH3 Silyl radical 1 A1 2324 2136 0.919 696 3492
2 A1 867 728 0.839 696 3493
3 E 2340 2185 0.934 696 3494
4 E 1015 922 0.909 696 3495
BH Boron monohydride 1 Σ 2476 2367 0.956 697 3496
NH2 Amino radical 1 A1 3597 3219 0.895 698 3497
2 A1 1644 1497 0.911 698 3498
3 B2 3680 3301 0.897 698 3499
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1957 1523 0.778 699 3500
2 Ag 1297 1018 0.785 699 3501
3 Ag 719 603 0.839 699 3502
4 Au 437 364 0.832 699 3503
5 Bu 1226 991 0.809 699 3504
6 Bu 494 423 0.855 699 3505
BeCl beryllium chloride 1 Σ 841 847 1.007 700 3506
HPO HPO 1 A' 2345 2095 0.893 701 3507
2 A' 1376 1188 0.863 701 3508
3 A' 1122 986 0.878 701 3509
SiH2 silicon dihydride 1 A1 2174 1996 0.918 702 3510
2 A1 1114 999 0.897 702 3511
3 B2 2159 1993 0.923 702 3512
SH Mercapto radical 1 Σ 2846 2696 0.947 703 3513
SiCl Clorosilylidyne 1 Σ 517 536 1.035 704 3514
MgH magnesium monohydride 1 Σ 1535 1493 0.973 705 3515
NaO sodium monoxide 1 Σ 562 492 0.875 706 3516
BO boron monoxide 1 Σ 2089 1885 0.902 707 3517
BH2 boron dihydride 2 A1 1099 954 0.868 708 3518
AlH2 aluminum dihydride 1 A1 1942 1770 0.911 709 3519
2 A1 820 760 0.926 709 3520
3 B2 1962 1807 0.921 709 3521
HBS hydrogen boron sulfide 1 Σ 2934 2736 0.933 710 3522
2 Σ 1240 1172 0.945 710 3523
MgF Magnesium monofluoride 1 Σ 743 712 0.958 711 3524
MgCl magnesium monochloride 1 Σ 456 462 1.014 712 3525
SCl sulfur monochloride 1 Σ 573 575 1.004 713 3526
BCl boron monochloride 1 Σ 854 840 0.984 714 3527
HBO Boron hydride oxide 1 Σ 2998 2850 0.951 715 3528
2 Σ 2010 1826 0.908 715 3529
3 Π 865 756 0.875 715 3530
BeOH beryllium hydroxide 2 A' 1318 1246 0.945 716 3531
SSO Disulfur monoxide 1 A' 1357 1166 0.860 717 3532
2 A' 768 679 0.884 717 3533
3 A' 441 380 0.863 717 3534
Na2 Sodium diatomic 1 Σg 156 159 1.022 718 3535
ClS2 Sulfur chloride 1 A' 568 662 1.165 719 3536
2 A' 518 450 0.869 719 3537
3 A' 239 196 0.821 719 3538
AlH aluminum monohydride 1 Σ 1749 1682 0.962 720 3539
HNO Nitrosyl hydride 1 A' 3313 2684 0.810 721 3540
2 A' 1966 1565 0.796 721 3541

How do we calculate the scaling factor?

### Histogram of vibrational frequency ratios

#### Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

2500
2000
1500
1000
500
0
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency