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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/6-31+G**
Scale factor How many Source
Molecules Vibrations
0.945 ± 0.025 161 900 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 2 A1 1799 1746 0.970 1 1
    3 A1 1571 1500 0.955 1 2
    5 B2 3096 2843 0.918 1 3
    6 B2 1286 1249 0.971 1 4
CCl4 Carbon tetrachloride 1 A1 474 459 0.967 2 5
    2 E 224 217 0.968 2 6
    3 T2 831 776 0.934 2 7
    4 T2 330 314 0.952 2 8
HCOOH Formic acid 2 A' 3179 2943 0.926 3 9
    3 A' 1828 1770 0.968 3 10
    5 A' 1322 1229 0.930 3 11
    6 A' 1150 1105 0.961 3 12
    7 A' 627 625 0.997 3 13
    8 A" 1064 1033 0.971 3 14
    9 A" 669 638 0.953 3 15
CH3OH Methyl alcohol 1 A' 3906 3681 0.942 4 16
    2 A' 3210 3000 0.934 4 17
    4 A' 1559 1477 0.947 4 18
    5 A' 1524 1455 0.954 4 19
    7 A' 1092 1060 0.971 4 20
    8 A' 1072 1033 0.964 4 21
    10 A" 1546 1477 0.955 4 22
    11 A" 1199 1165 0.972 4 23
    12 A" 321 200 0.623 4 24
CH4 Methane 1 A1 3093 2917 0.943 5 25
    2 E 1593 1534 0.963 5 26
    3 T2 3221 3019 0.937 5 27
C2H6 Ethane 1 A1g 3098 2896 0.935 6 28
    2 A1g 1482 1388 0.937 6 29
    3 A1g 1033 995 0.963 6 30
    4 A1u 325 289 0.888 6 31
    5 A2u 3094 2915 0.942 6 32
    6 A2u 1454 1370 0.942 6 33
    7 Eg 3162 2969 0.939 6 34
    8 Eg 1545 1468 0.950 6 35
    10 Eu 3183 2974 0.934 6 36
    11 Eu 1549 1460 0.943 6 37
C2H4 Ethylene 2 Ag 1717 1623 0.945 7 38
    3 Ag 1400 1342 0.959 7 39
    5 B1u 3207 2989 0.932 7 40
    6 B1u 1517 1444 0.952 7 41
    8 B2u 3317 3105 0.936 7 42
    9 B2u 847 826 0.975 7 43
    10 B3g 3292 3086 0.937 7 44
    11 B3g 1265 1217 0.962 7 45
    12 B3u 978 949 0.970 7 46
C2H2 Acetylene 2 Σg 2038 1974 0.969 8 47
    3 Σu 3468 3289 0.948 8 48
    5 Πu 744 730 0.981 8 49
CH3Cl Methyl chloride 2 A1 1454 1355 0.932 9 50
    3 A1 762 732 0.961 9 51
    5 E 1524 1455 0.954 9 52
    6 E 1068 1015 0.950 9 53
CH3NH2 methyl amine 1 A' 3575 3361 0.940 10 54
    3 A' 3057 2820 0.922 10 55
    4 A' 1713 1623 0.948 10 56
    6 A' 1505 1430 0.950 10 57
    7 A' 1206 1130 0.937 10 58
    8 A' 1089 1044 0.959 10 59
    9 A' 879 780 0.888 10 60
    10 A" 3670 3427 0.934 10 61
    11 A" 3189 2985 0.936 10 62
    12 A" 1565 1485 0.949 10 63
    14 A" 988     10 64
    15 A" 324 268 0.828 10 65
HCN Hydrogen cyanide 1 Σ 3503 3312 0.945 11 66
    2 Σ 2158 2089 0.968 11 67
CH3SH Methanethiol 1 A' 3219 3000 0.932 12 68
    2 A' 3121 2931 0.939 12 69
    3 A' 2773 2597 0.937 12 70
    4 A' 1528 1475 0.965 12 71
    6 A' 1142 1074 0.940 12 72
    7 A' 831 803 0.966 12 73
    9 A" 3214 3000 0.933 12 74
    10 A" 1507 1430 0.949 12 75
C3H8 Propane 1 A1 3171 2977 0.939 13 76
    3 A1 3087 2887 0.935 13 77
    4 A1 1558 1476 0.948 13 78
    6 A1 1472 1392 0.946 13 79
    7 A1 1213 1158 0.955 13 80
    8 A1 902 869 0.963 13 81
    9 A1 375 369 0.985 13 82
    10 A2 3160 2967 0.939 13 83
    11 A2 1536 1451 0.945 13 84
    12 A2 1344 1278 0.951 13 85
    14 A2 225 216 0.960 13 86
    15 B1 3169 2973 0.938 13 87
    17 B1 1552 1472 0.949 13 88
    18 B1 1254 1192 0.950 13 89
    20 B1 283 268 0.947 13 90
    21 B2 3169 2968 0.937 13 91
    23 B2 1542 1464 0.950 13 92
    24 B2 1460 1378 0.944 13 93
    26 B2 1097 1054 0.961 13 94
    27 B2 953 922 0.967 13 95
CH3CCH propyne 1 A1 3517 3334 0.948 14 96
    2 A1 3107 2918 0.939 14 97
    4 A1 1464 1382 0.944 14 98
    5 A1 948 931 0.982 14 99
    6 E 3188 3008 0.943 14 100
    7 E 1528 1452 0.950 14 101
    8 E 1079 1053 0.976 14 102
    9 E 571 633 1.108 14 103
CH3CH2Cl Ethyl chloride 1 A' 3185 2967 0.932 15 104
    2 A' 3153 2946 0.934 15 105
    3 A' 3103 2881 0.928 15 106
    4 A' 1545 1463 0.947 15 107
    6 A' 1468 1385 0.943 15 108
    7 A' 1383 1289 0.932 15 109
    9 A' 1020 974 0.955 15 110
    10 A' 705 677 0.960 15 111
    12 A" 3220 3014 0.936 15 112
    13 A" 3195 2986 0.935 15 113
    15 A" 1310 1251 0.955 15 114
    16 A" 1122 974 0.868 15 115
    18 A" 273 251 0.920 15 116
CH2CHCl Ethene, chloro- 1 A' 3332 3121 0.937 16 117
    3 A' 3231 3030 0.938 16 118
    4 A' 1698 1608 0.947 16 119
    6 A' 1347 1279 0.950 16 120
    7 A' 1075 1030 0.958 16 121
    9 A' 405 395 0.976 16 122
    10 A" 981 941 0.959 16 123
    12 A" 626 620 0.990 16 124
CH2CHF Ethene, fluoro- 1 A' 3350 3115 0.930 17 125
    3 A' 3245 3052 0.940 17 126
    4 A' 1738 1654 0.951 17 127
    5 A' 1450 1380 0.951 17 128
    6 A' 1354 1306 0.964 17 129
    7 A' 1175 1156 0.984 17 130
    8 A' 946 929 0.982 17 131
    9 A' 482 483 1.002 17 132
    11 A" 868 863 0.995 17 133
    12 A" 717 711 0.992 17 134
CH3CH2NH2 Ethylamine 2 A' 3165 2985 0.943 18 135
    3 A' 3105 2840 0.915 18 136
    5 A' 1709 1622 0.949 18 137
    6 A' 1551 1487 0.959 18 138
    7 A' 1534 1465 0.955 18 139
    8 A' 1461 1378 0.943 18 140
    9 A' 1422 1397 0.982 18 141
    10 A' 1178 1016 0.862 18 142
    11 A' 1108 1086 0.980 18 143
    13 A' 882 773 0.876 18 144
    14 A' 409 403 0.986 18 145
    16 A" 3171 2924 0.922 18 146
    17 A" 3144 2906 0.924 18 147
    19 A" 1415 1238 0.875 18 148
    20 A" 1307 1293 0.990 18 149
    22 A" 792 816 1.030 18 150
    23 A" 296 259 0.874 18 151
CH3CN Acetonitrile 1 A1 3126 2954 0.945 19 152
    2 A1 2344 2267 0.967 19 153
    3 A1 1461 1385 0.948 19 154
    4 A1 935 920 0.984 19 155
    5 E 3218 3009 0.935 19 156
    6 E 1524 1448 0.950 19 157
    8 E 343 362 1.054 19 158
CH3CHO Acetaldehyde 1 A' 3222 3014 0.935 20 159
    2 A' 3097 2923 0.944 20 160
    4 A' 1807 1743 0.964 20 161
    5 A' 1513 1433 0.947 20 162
    7 A' 1433 1352 0.944 20 163
    8 A' 1162 1114 0.959 20 164
    10 A' 514 509 0.990 20 165
    11 A" 3171 2964 0.935 20 166
    13 A" 1158 1102 0.952 20 167
    14 A" 794 764 0.962 20 168
CH3CH2SH ethanethiol 1 A' 3183 2966 0.932 21 169
    2 A' 3127 2872 0.919 21 170
    3 A' 3101 2872 0.926 21 171
    4 A' 2770 2580 0.932 21 172
    5 A' 1547 1453 0.939 21 173
    7 A' 1468 1385 0.944 21 174
    8 A' 1367 1309 0.957 21 175
    10 A' 1028 978 0.951 21 176
    11 A' 901 870 0.965 21 177
    13 A' 312 332 1.063 21 178
    14 A" 3194 2966 0.929 21 179
    16 A" 1534 1453 0.947 21 180
    17 A" 1301 1269 0.975 21 181
    19 A" 811 745 0.919 21 182
CH2Cl2 Methylene chloride 1 A1 3191 2999 0.940 22 183
    3 A1 738 717 0.972 22 184
    4 A1 295 282 0.958 22 185
    6 B1 3270 3040 0.930 22 186
    7 B1 942 898 0.954 22 187
    9 B2 802 758 0.946 22 188
CH2F2 Methane, difluoro- 1 A1 3164 2948 0.932 23 189
    2 A1 1581 1508 0.954 23 190
    4 A1 518 529 1.021 23 191
    5 A2 1294 1262 0.975 23 192
    7 B1 1197 1178 0.984 23 193
    8 B2 1485 1435 0.966 23 194
    9 B2 1113 1090 0.979 23 195
HNCO Isocyanic acid 1 A' 3766 3538 0.940 24 196
    3 A' 1319 1327 1.006 24 197
    4 A' 794 777 0.978 24 198
    6 A" 606 656 1.083 24 199
CS2 Carbon disulfide 1 Σg 677 658 0.973 25 200
    2 Σu 1548 1535 0.992 25 201
CH3SCH3 Dimethyl sulfide 2 A1 3099 2930 0.946 26 202
    3 A1 1531 1444 0.943 26 203
    4 A1 1439 1331 0.925 26 204
    5 A1 1090 973 0.893 26 205
    6 A1 726 695 0.957 26 206
    7 A1 279 282 1.011 26 207
    8 A2 3189 2952 0.926 26 208
    10 A2 988 919 0.931 26 209
    13 B1 1503 1439 0.957 26 210
    14 B1 1027 973 0.948 26 211
    16 B2 3207 2998 0.935 26 212
    17 B2 3101 2930 0.945 26 213
    19 B2 1414 1315 0.930 26 214
    20 B2 951 903 0.950 26 215
C3H6 Cyclopropane 1 A1' 3215 3038 0.945 27 216
    3 A1' 1245 1188 0.954 27 217
    4 A1" 1195 1126 0.942 27 218
    6 A2" 3306 3103 0.938 27 219
    7 A2" 880 854 0.970 27 220
    9 E' 1523 1438 0.944 27 221
    10 E' 1118 1029 0.921 27 222
    11 E' 913 866 0.948 27 223
    13 E" 1250 1188 0.951 27 224
    14 E" 771 739 0.959 27 225
C2H4O Ethylene oxide 1 A1 3183 3006 0.944 28 226
    2 A1 1591 1467 0.922 28 227
    4 A1 1195 1146 0.959 28 228
    5 A1 910 857 0.942 28 229
    7 A2 1208 1050 0.870 28 230
    8 A2 1069 1020 0.954 28 231
    10 B1 1186 1146 0.966 28 232
    11 B1 838 797 0.951 28 233
    13 B2 1553 1459 0.940 28 234
    14 B2 1189 1159 0.975 28 235
    15 B2 863 824 0.954 28 236
CH3COOCH3 methyl acetate 1 A' 3245 3035 0.935 29 237
    3 A' 3126 2966 0.949 29 238
    4 A' 3122 2964 0.949 29 239
    6 A' 1547 1460 0.944 29 240
    7 A' 1523 1440 0.945 29 241
    9 A' 1452 1375 0.947 29 242
    10 A' 1318 1248 0.947 29 243
    12 A' 1108 1060 0.957 29 244
    13 A' 1013 980 0.967 29 245
    15 A' 649 639 0.984 29 246
    16 A' 428 429 1.001 29 247
    17 A' 289 303 1.049 29 248
    18 A" 3217 3005 0.934 29 249
    19 A" 3203 2994 0.935 29 250
    20 A" 1532 1460 0.953 29 251
    21 A" 1522 1430 0.940 29 252
    23 A" 1090 1036 0.951 29 253
    24 A" 607 607 1.000 29 254
    26 A" 149 136 0.915 29 255
    27 A" 47 110 2.320 29 256
CH2CHCH3 Propene 1 A' 3300 3090 0.936 30 257
    2 A' 3215 3013 0.937 30 258
    3 A' 3205 2991 0.933 30 259
    4 A' 3178 2954 0.930 30 260
    6 A' 1739 1650 0.949 30 261
    7 A' 1544 1470 0.952 30 262
    9 A' 1457 1378 0.946 30 263
    10 A' 1350 1297 0.960 30 264
    12 A' 969 963 0.994 30 265
    13 A' 948 920 0.971 30 266
    15 A" 3155 2954 0.936 30 267
    16 A" 1523 1443 0.947 30 268
    18 A" 1021 991 0.970 30 269
    19 A" 919 912 0.992 30 270
    21 A" 190 174 0.917 30 271
CH3OCH3 Dimethyl ether 1 A1 3207 2996 0.934 31 272
    3 A1 1563 1464 0.937 31 273
    4 A1 1531 1452 0.948 31 274
    6 A1 960 928 0.966 31 275
    7 A1 420 418 0.994 31 276
    9 A2 1530 1464 0.957 31 277
    10 A2 1183 1150 0.972 31 278
    11 A2 200 203 1.014 31 279
    12 B1 3110 2925 0.940 31 280
    13 B1 1540 1464 0.950 31 281
    14 B1 1217 1179 0.969 31 282
    15 B1 254 242 0.953 31 283
    17 B2 3048 2817 0.924 31 284
    18 B2 1550 1464 0.945 31 285
    20 B2 1230 1227 0.998 31 286
    21 B2 1141 1102 0.965 31 287
CO2 Carbon dioxide 1 Σg 1352 1333 0.986 32 288
    2 Σu 2386 2349 0.984 32 289
    3 Πu 651 667 1.025 32 290
C5H8 Cyclopentene 1 A' 3272 3066 0.937 33 291
    2 A' 3166 2958 0.934 33 292
    3 A' 3137 2916 0.930 33 293
    4 A' 3108 2902 0.934 33 294
    6 A' 1701 1616 0.950 33 295
    7 A' 1557 1467 0.942 33 296
    9 A' 1376 1302 0.946 33 297
    10 A' 1260 1284 1.019 33 298
    12 A' 1099 1048 0.953 33 299
    13 A' 997 964 0.967 33 300
    15 A' 851 904 1.062 33 301
    16 A' 720 692 0.961 33 302
    18 A' 173 254 1.466 33 303
    19 A" 3247 3039 0.936 33 304
    20 A" 3134 2967 0.947 33 305
    21 A" 3079 2927 0.950 33 306
    22 A" 1540 1467 0.953 33 307
    23 A" 1419 1432 1.009 33 308
    24 A" 1365 1356 0.993 33 309
    26 A" 1251 1297 1.036 33 310
    27 A" 1169 1207 1.033 33 311
    29 A" 960 1082 1.127 33 312
    30 A" 941 937 0.996 33 313
    32 A" 785 702 0.895 33 314
    33 A" 392 387 0.988 33 315
C2H5N Aziridine 1 A' 3580 3338 0.932 34 316
    2 A' 3289 3079 0.936 34 317
    4 A' 1581 1482 0.937 34 318
    5 A' 1314 1237 0.941 34 319
    7 A' 1162 1090 0.938 34 320
    8 A' 1025 998 0.973 34 321
    9 A' 899 856 0.953 34 322
    10 A' 799 773 0.968 34 323
    11 A" 3277 3079 0.939 34 324
    12 A" 3188 3015 0.946 34 325
    13 A" 1547 1463 0.946 34 326
    15 A" 1190 1131 0.950 34 327
    16 A" 1152 1095 0.951 34 328
    18 A" 888 817 0.920 34 329
C4H4N2 Pyrazine 1 Ag 3266 3055 0.935 35 330
    2 Ag 1669 1580 0.947 35 331
    4 Ag 1049 1016 0.968 35 332
    5 Ag 612 602 0.984 35 333
    7 Au 343 350 1.021 35 334
    8 B1g 944 927 0.982 35 335
    10 B1u 1548 1483 0.958 35 336
    11 B1u 1180 1130 0.958 35 337
    12 B1u 1043 1018 0.976 35 338
    13 B2g 936 983 1.050 35 339
    14 B2g 707 756 1.069 35 340
    15 B2u 3262 3069 0.941 35 341
    16 B2u 1469 1411 0.960 35 342
    18 B2u 1111 1063 0.957 35 343
    19 B3g 3246 3040 0.936 35 344
    21 B3g 1400 1346 0.962 35 345
    22 B3g 720 704 0.978 35 346
    24 B3u 421 418 0.993 35 347
N2H4 Hydrazine 1 A 3657 3398 0.929 36 348
    2 A 3546 3329 0.939 36 349
    4 A 1360 1275 0.938 36 350
    5 A 1142 1076 0.942 36 351
    7 A 446 377 0.845 36 352
    8 B 3660 3350 0.915 36 353
    10 B 1720 1628 0.947 36 354
    11 B 1329 1275 0.959 36 355
CH2CCH2 allene 2 A1 1531 1443 0.942 37 356
    3 A1 1102 1073 0.973 37 357
    5 B2 3211 3007 0.937 37 358
    6 B2 2049 1957 0.955 37 359
    8 E 3299 3086 0.935 37 360
    10 E 874 841 0.962 37 361
    11 E 343 355 1.034 37 362
CH2CO Ketene 1 A1 3269 3070 0.939 38 363
    3 A1 1462 1388 0.949 38 364
    4 A1 1170 1118 0.955 38 365
    6 B1 483 528 1.094 38 366
    7 B2 3379 3166 0.937 38 367
    9 B2 438 433 0.990 38 368
OCS Carbonyl sulfide 1 Σ 2088 2062 0.988 39 369
    2 Σ 875 859 0.981 39 370
    3 Π 488 520 1.065 39 371
ClCN chlorocyanogen 1 Σ 2299 2216 0.964 40 372
    2 Σ 746 744 0.997 40 373
    3 Π 341 378 1.108 40 374
C5H6 1,3-Cyclopentadiene 1 A1 3299 3091 0.937 41 375
    2 A1 3275 3075 0.939 41 376
    4 A1 1605 1500 0.935 41 377
    5 A1 1481 1378 0.931 41 378
    6 A1 1441 1365 0.947 41 379
    7 A1 1156 1106 0.957 41 380
    8 A1 1030 994 0.965 41 381
    9 A1 947 915 0.966 41 382
    10 A1 816 802 0.983 41 383
    12 A2 905 941 1.040 41 384
    13 A2 711 700 0.985 41 385
    15 B1 3129 2900 0.927 41 386
    16 B1 955 925 0.968 41 387
    18 B1 678 664 0.979 41 388
    19 B1 338 350 1.035 41 389
    21 B2 3266 3043 0.932 41 390
    22 B2 1672 1580 0.945 41 391
    24 B2 1316 1239 0.941 41 392
    25 B2 1141 1090 0.956 41 393
    26 B2 996 959 0.963 41 394
    27 B2 820 805 0.981 41 395
CH3CHCHCH3 2-Butene, (Z)- 1 A 3221 3033 0.942 42 396
    3 A 3093 2878 0.930 42 397
    4 A 1764 1669 0.946 42 398
    6 A 1470 1397 0.950 42 399
    7 A 1320 1261 0.955 42 400
    9 A 887 880 0.992 42 401
    10 A 299 290 0.971 42 402
    11 A 3151 2988 0.948 42 403
    12 A 1523 1464 0.961 42 404
    13 A 1073 1037 0.966 42 405
    14 A 993 880 0.886 42 406
    15 A 373 396 1.063 42 407
    17 A 3151 2965 0.941 42 408
    18 A 1530 1448 0.946 42 409
    20 A 701 673 0.961 42 410
    23 A 3184 2965 0.931 42 411
    24 A 3090 2900 0.939 42 412
    26 A 1484 1420 0.957 42 413
    27 A 1432 1397 0.976 42 414
    29 A 1005 986 0.981 42 415
    30 A 570 583 1.022 42 416
C5H8 1,4-Pentadiene 1 A 3299 3080 0.934 43 417
    2 A 3215 3012 0.937 43 418
    3 A 3203 3012 0.940 43 419
    4 A 3082 2900 0.941 43 420
    6 A 1524 1433 0.940 43 421
    7 A 1490 1413 0.948 43 422
    9 A 1287 1263 0.981 43 423
    10 A 1105 1120 1.013 43 424
    12 A 933 918 0.984 43 425
    13 A 931 876 0.941 43 426
    15 A 376 421 1.119 43 427
    16 A 300 137 0.457 43 428
    18 A 3299 3080 0.934 43 429
    19 A 3215 3012 0.937 43 430
    21 A 3130 2982 0.953 43 431
    22 A 1729 1640 0.948 43 432
    23 A 1497 1413 0.944 43 433
    24 A 1358 1314 0.968 43 434
    25 A 1334 1280 0.959 43 435
    26 A 1201 1060 0.883 43 436
    27 A 1027 995 0.969 43 437
    29 A 931 920 0.988 43 438
    30 A 916 760 0.830 43 439
    32 A 455 421 0.925 43 440
    33 A 96 331 3.433 43 441
CH3F Methyl fluoride 1 A1 3120 2930 0.939 44 442
    2 A1 1523 1464 0.961 44 443
    3 A1 1056 1049 0.993 44 444
    5 E 1546 1467 0.949 44 445
    6 E 1213 1182 0.974 44 446
CH3PH2 Methyl phosphine 2 A 3109 2938 0.945 45 447
    3 A 2457 2297 0.935 45 448
    5 A 1397 1238 0.886 45 449
    6 A 1147 1086 0.947 45 450
    7 A 1030 977 0.949 45 451
    8 A 761 740 0.972 45 452
    9 A 704 677 0.962 45 453
    10 A 3197 2992 0.936 45 454
    11 A 2466 2312 0.937 45 455
    12 A 1515 1450 0.957 45 456
    13 A 1066 1017 0.954 45 457
CH3CHCHCH3 2-Butene, (E)- 2 A 3174 2954 0.931 46 458
    3 A 3086 2874 0.931 46 459
    5 A 1541 1457 0.945 46 460
    6 A 1465 1385 0.945 46 461
    7 A 1359 1309 0.963 46 462
    8 A 1198 1146 0.956 46 463
    9 A 897 866 0.966 46 464
    10 A 505 501 0.992 46 465
    11 A 3150 2960 0.940 46 466
    13 A 1096 1057 0.964 46 467
    14 A 998 964 0.966 46 468
    17 A 3151 2954 0.938 46 469
    19 A 1081 1039 0.961 46 470
    20 A 743 750 1.009 46 471
    22 A 3200 3021 0.944 46 472
    23 A 3172 2960 0.933 46 473
    25 A 1546 1449 0.937 46 474
    26 A 1464 1393 0.951 46 475
    27 A 1365 1311 0.961 46 476
    28 A 1108 1072 0.968 46 477
    29 A 1012 987 0.976 46 478
    30 A 284 261 0.918 46 479
CO Carbon monoxide 1 Σ 2162 2170 1.004 47 480
H2CS Thioformaldehyde 1 A1 3162 2971 0.940 48 481
    3 A1 1083 1059 0.978 48 482
    4 B1 1037 990 0.954 48 483
    6 B2 1046 991 0.947 48 484
BeO beryllium oxide 1 Σ 1381 1457 1.055 49 485
MgO magnesium oxide 1 Σ 698 785 1.124 50 486
NaOH sodium hydroxide 1 Σ 4010 3637 0.907 51 487
    2 Σ 548 540 0.986 51 488
    3 Π 310 300 0.967 51 489
H2 Hydrogen diatomic 1 Σg 4504 4401 0.977 52 490
Si2H6 disilane 1 A1g 2289 2152 0.940 53 491
    2 A1g 968 909 0.939 53 492
    4 A1u 141 131 0.928 53 493
    5 A2u 2277 2154 0.946 53 494
    7 Eg 2290 2155 0.941 53 495
    9 Eg 657 625 0.952 53 496
    10 Eu 2298 2179 0.948 53 497
    11 Eu 986 940 0.953 53 498
    12 Eu 383 379 0.989 53 499
CH2NH Methanimine 1 A' 3509 3263 0.930 54 500
    3 A' 3129 2914 0.931 54 501
    4 A' 1719 1638 0.953 54 502
    6 A' 1405 1344 0.957 54 503
    7 A' 1089 1058 0.971 54 504
    9 A" 1096 1061 0.967 54 505
CF2 Difluoromethylene 1 A1 1217 1225 1.006 55 506
    2 A1 651 667 1.024 55 507
HCO Formyl radical 2 A' 1878 1868 0.995 56 508
    3 A' 1152 1081 0.938 56 509
ClNO Nitrosyl chloride 1 A' 1807 1800 0.996 57 510
    3 A' 344 332 0.965 57 511
C3H4 cyclopropene 1 A1 3377 3158 0.935 58 512
    3 A1 1735 1653 0.953 58 513
    4 A1 1573 1483 0.943 58 514
    5 A1 1193 1110 0.931 58 515
    6 A1 952 905 0.951 58 516
    7 A2 1037 996 0.960 58 517
    8 A2 811 820 1.011 58 518
    9 B1 3202 2995 0.935 58 519
    11 B1 563 569 1.012 58 520
    12 B2 3332 3124 0.937 58 521
    14 B2 1074 1011 0.941 58 522
    15 B2 808 769 0.951 58 523
C3H3 Propargyl radical 6 B1 641 687 1.073 59 524
HO2 Hydroperoxy radical 2 A' 1429 1392 0.974 60 525
    3 A' 1080 1098 1.017 60 526
CH Methylidyne 1 Σ 2889 2861 0.990 61 527
    1 Σ 3211 3145 0.979 61 528
OH Hydroxyl radical 1 Σ 3763 3738 0.993 62 529
NF2 Difluoroamino radical 2 A1 557 573 1.029 63 530
    3 B2 962 942 0.980 63 531
CF Fluoromethylidyne 1 Σ 1252 1308 1.045 64 532
CCl carbon monochloride 1 Σ 872 877 1.006 65 533
HCP HCP 2 Σ 1306 1278 0.979 66 534
    3 Π 676 674 0.997 66 535
SO2 Sulfur dioxide 1 A1 1138 1151 1.011 67 536
    2 A1 505 518 1.025 67 537
LiCl lithium chloride 1 Σ 627 643 1.025 68 538
SiO2 silicon dioxide 3 Πu 223 273 1.222 69 539
NaH sodium hydride 1 Σ 1140 1172 1.028 70 540
HCl Hydrogen chloride 1 Σ 3062 2991 0.977 71 541
NaCl Sodium Chloride 1 Σ 362 365 1.007 72 542
NH3 Ammonia 1 A1 3545 3337 0.941 73 543
    3 E 3697 3444 0.932 73 544
NaF sodium fluoride 1 Σ 515 536 1.040 74 545
MgH2 magnesium dihydride 2 Σu 1621 1572 0.970 75 546
H2O2 Hydrogen peroxide 2 A 1460 1402 0.960 76 547
    3 A 917 877 0.956 76 548
    4 A 380 371 0.976 76 549
    5 B 3840 3608 0.940 76 550
    6 B 1314 1266 0.963 76 551
N2 Nitrogen diatomic 1 Σg 2394 2359 0.985 77 552
H2O Water 1 A1 3876 3657 0.944 78 553
    3 B2 4005 3756 0.938 78 554
F2 Fluorine diatomic 1 Σg 941 917 0.974 79 555
Cl2 Chlorine diatomic 1 Σg 518 560 1.080 80 556
H2S Hydrogen sulfide 2 A1 1265 1183 0.935 81 557
    3 B2 2799 2626 0.938 81 558
F2O Difluorine monoxide 1 A1 950 928 0.977 82 559
    3 B2 894 831 0.930 82 560
AlH3 aluminum trihydride 1 A1' 1972 1900 0.964 83 561
    3 E' 1984 1883 0.949 83 562
    4 E' 814 783 0.962 83 563
BeH2 beryllium dihydride 2 Σu 2292 2159 0.942 84 564
LiF lithium fluoride 1 Σ 874 911 1.042 85 565
FNO Nitrosyl fluoride 1 A' 1883 1844 0.979 86 566
    2 A' 782 766 0.980 86 567
    3 A' 533 520 0.976 86 568
HOCl hypochlorous acid 1 A' 3837 3609 0.941 87 569
    3 A' 730 724 0.993 87 570
Cl2O Dichlorine monoxide 1 A1 650 639 0.983 88 571
    2 A1 294 296 1.007 88 572
    3 B2 717 686 0.957 88 573
PH3 Phosphine 1 A1 2469 2323 0.941 89 574
    2 A1 1068 992 0.929 89 575
    3 E 2482 2328 0.938 89 576
    4 E 1162 1118 0.962 89 577
SiH4 Silane 2 E 1001 975 0.974 90 578
N2O Nitrous oxide 1 Σ 2326 2224 0.956 91 579
    2 Σ 1275 1285 1.008 91 580
OClO Chlorine dioxide 1 A1 871 946 1.086 92 581
    3 B2 1026 1110 1.082 92 582
SiO Silicon monoxide 1 Σ 1194 1242 1.040 93 583
BHCl2 Borane, dichloro- 1 A1 2780 2617 0.941 94 584
    2 A1 760 740 0.973 94 585
    4 B1 820 784 0.957 94 586
    5 B2 1157 1089 0.941 94 587
SiF silicon monofluoride 1 Σ 816 857 1.051 95 588
MgS magnesium sulfide 1 Σ 510 529 1.036 96 589
SiN Silicon nitride 1 Σ 1159 1151 0.993 97 590
C2 Carbon diatomic 1 Σg 1864 1855 0.995 98 591
LiO lithium oxide 1 Σ 781 815 1.043 99 592
P2 Phosphorus diatomic 1 Σg 787 781 0.992 100 593
BS boron sulfide 1 Σ 1193 1180 0.989 101 594
AlS Aluminum sulfide 1 Σ 600 617 1.028 102 595
NaO sodium monoxide 1 Σ 458 492 1.075 103 596
SiS silicon monosulfide 1 Σ 744 750 1.008 104 597
BO boron monoxide 1 Σ 1870 1885 1.008 105 598
Si2 Silicon diatomic 1 Σg 551 511 0.927 106 599
BH3 boron trihydride 3 E' 2768 2602 0.940 107 600
    4 E' 1253 1197 0.955 107 601
HCF Fluoromethylene 1 A' 2878 2643 0.918 108 602
    2 A' 1452 1403 0.966 108 603
H2S2 HSSH 1 A 2743 2556 0.932 109 604
    2 A 941 882 0.937 109 605
    4 A 434 417 0.961 109 606
    5 B 2745 2559 0.932 109 607
SiH3Cl chlorosilane 1 A1 2329 2201 0.945 110 608
    3 A1 559 551 0.985 110 609
    4 E 2342 2195 0.937 110 610
    5 E 988 954 0.966 110 611
SiH3F monofluorosilane 1 A1 2336 2206 0.944 111 612
    2 A1 1025 990 0.966 111 613
    4 E 2346 2196 0.936 111 614
    5 E 1003 956 0.953 111 615
    6 E 732 728 0.994 111 616
SiCl2 Dichlorosilylene 1 A1 528 522 0.987 112 617
    3 B2 525 509 0.970 112 618
AlCl Aluminum monochloride 1 Σ 489 482 0.985 113 619
AlF Aluminum monofluoride 1 Σ 770 802 1.042 114 620
BeF Beryllium monofluoride 1 Σ 1215 1247 1.027 115 621
BeH beryllium monohydride 1 Σ 2097 2061 0.983 116 622
BeS beryllium sulfide 1 Σ 999 998 0.999 117 623
BHF2 Difluoroborane 1 A1 2801 2621 0.936 118 624
    3 A1 529 542 1.024 118 625
    4 B1 949 924 0.973 118 626
PH2 Phosphino radical 1 A1 2439 2310 0.947 119 627
SiH3 Silyl radical 1 A1 2276 2136 0.938 120 628
    2 A1 803 728 0.906 120 629
    3 E 2312 2185 0.945 120 630
    4 E 968 922 0.952 120 631
BH Boron monohydride 1 Σ 2413 2367 0.981 121 632
NH2 Amino radical 1 A1 3418 3219 0.942 122 633
    3 B2 3528 3301 0.936 122 634
NH Imidogen 1 Σ 3308 3283 0.992 123 635
    1 Σ 3373 3314 0.983 123 636
SiH Silylidyne 1 Σ 2081 2043 0.982 124 637
BeCl beryllium chloride 1 Σ 877 847 0.965 125 638
HPO HPO 1 A' 2235 2095 0.937 126 639
    3 A' 1024 986 0.962 126 640
SiH2 silicon dihydride 2 A1 1053 999 0.949 127 641
    3 B2 2117 1993 0.941 127 642
SH Mercapto radical 1 Σ 2745 2696 0.982 128 643
PH phosphorus monohydride 1 Σ 2397 2364 0.986 129 644
    1 Σ 2420 2415 0.998 129 645
AlH aluminum monohydride 1 Σ 1718 1682 0.979 130 646
HOF Hypofluorous acid 2 A' 1396 1393 0.998 131 647
    3 A' 928 886 0.955 131 648
HNO Nitrosyl hydride 1 A' 3033 2684 0.885 132 649
    2 A' 1629 1565 0.961 132 650
MgH magnesium monohydride 1 Σ 1470 1493 1.016 133 651
Li2 Lithium diatomic 1 Σg 340 351 1.033 134 652
AlH2 aluminum dihydride 1 A1 1880 1770 0.941 135 653
    2 A1 788 760 0.964 135 654
HBS hydrogen boron sulfide 1 Σ 2892 2736 0.946 136 655
    2 Σ 1192 1172 0.984 136 656
MgF Magnesium monofluoride 1 Σ 687 712 1.035 137 657
ClO Monochlorine monoxide 1 Σ 805 854 1.061 138 658
SCl sulfur monochloride 1 Σ 548 575 1.048 139 659
PF phosphorus monofluoride 1 Σ 808 847 1.048 140 660
SF Monosulfur monofluoride 1 Σ 807 838 1.039 141 661
PCl phosphorus chloride 1 Σ 533 577 1.082 142 662
HBO Boron hydride oxide 2 Σ 1830 1826 0.997 143 663
    3 Π 761 756 0.994 143 664
BeOH beryllium hydroxide 2 A' 1268 1246 0.982 144 665
SSO Disulfur monoxide 2 A' 687 679 0.989 145 666
    3 A' 378 380 1.007 145 667
S2 Sulfur diatomic 1 Σg 720 726 1.008 146 668
Na2 Sodium diatomic 1 Σg 154 159 1.031 147 669
ClS2 Sulfur chloride 1 A' 622 662 1.065 148 670
    3 A' 211 196 0.930 148 671
H2CO Formaldehyde 1 A1 3021 2782 0.921 149 672
CH4 Methane 4 T2 1396 1306 0.936 150 673
C2H6 Ethane 12 Eu 840 822 0.979 151 674
C2H2 Acetylene 1 Σg 3562 3374 0.947 152 675
CH3Cl Methyl chloride 1 A1 3140 2966 0.945 153 676
    4 E 3247 3042 0.937 153 677
CH3NH2 methyl amine 2 A' 3147 2961 0.941 154 678
    5 A' 1547 1473 0.952 154 679
C3H8 Propane 13 A2 929 940 1.012 155 680
    16 B1 3124 2968 0.950 155 681
CH3CCH propyne 10 E 265 328 1.237 156 682
CH3CH2Cl Ethyl chloride 5 A' 1537 1448 0.942 157 683
    8 A' 1122 1081 0.964 157 684
CH2CHCl Ethene, chloro- 8 A' 745 720 0.966 158 685
    11 A" 906 896 0.989 158 686
CH2CHF Ethene, fluoro- 10 A" 954 940 0.986 159 687
CH3CH2NH2 Ethylamine 12 A' 918 892 0.972 160 688
    15 A" 3652 3412 0.934 160 689
    18 A" 1540 1455 0.945 160 690
CH3CHO Acetaldehyde 3 A' 3009 2716 0.903 161 691
    6 A' 1458 1395 0.957 161 692
    9 A' 918 867 0.944 161 693
CH3CH2SH ethanethiol 6 A' 1538 1453 0.945 162 694
    9 A' 1148 1097 0.955 162 695
    12 A' 703 660 0.939 162 696
CH2Cl2 Methylene chloride 8 B2 1365 1268 0.929 163 697
HNCO Isocyanic acid 2 A' 2306 2269 0.984 164 698
    5 A' 559 577 1.033 164 699
CH3SCH3 Dimethyl sulfide 1 A1 3207 2998 0.935 165 700
    15 B1 184 182 0.990 165 701
    18 B2 1523 1444 0.948 165 702
    21 B2 781 743 0.951 165 703
C3H6 Cyclopropane 12 E" 3287 3082 0.938 166 704
C2H4O Ethylene oxide 6 A2 3264 3063 0.938 167 705
    9 B1 3278 3065 0.935 167 706
    12 B2 3174 3006 0.947 167 707
CH3COOCH3 methyl acetate 2 A' 3240 3031 0.935 168 708
    5 A' 1821 1771 0.972 168 709
    22 A" 1198 1187 0.991 168 710
    25 A" 176 187 1.063 168 711
CH2CHCH3 Propene 5 A' 3088 2871 0.930 169 712
    8 A' 1497 1420 0.949 169 713
    11 A' 1220 1171 0.960 169 714
CH3OCH3 Dimethyl ether 2 A1 3058 2817 0.921 170 715
    16 B2 3206 2996 0.934 170 716
    19 B2 1500 1452 0.968 170 717
C5H8 Cyclopentene 5 A' 3078 2852 0.927 171 718
    8 A' 1530 1449 0.947 171 719
    11 A' 1154 1213 1.051 171 720
    25 A" 1342 1302 0.970 171 721
    28 A" 1069 1113 1.042 171 722
    31 A" 916 800 0.874 171 723
C2H5N Aziridine 3 A' 3196 3015 0.943 172 724
    6 A' 1274 1211 0.950 172 725
C4H4N2 Pyrazine 17 B2u 1156 1149 0.994 173 726
    20 B3g 1617 1525 0.943 173 727
    23 B3u 802 785 0.978 173 728
N2H4 Hydrazine 12 B 1033 966 0.935 174 729
CH2CCH2 allene 1 A1 3212 3015 0.939 175 730
CH2CO Ketene 2 A1 2192 2152 0.981 176 731
    5 B1 599 588 0.981 176 732
C5H6 1,3-Cyclopentadiene 11 A2 1142 1100 0.963 177 733
    14 A2 499 516 1.034 177 734
    17 B1 934 891 0.954 177 735
CH3CHCHCH3 2-Butene, (Z)- 2 A 3202 2965 0.926 178 736
    19 A 1092 986 0.903 178 737
    22 A 3199 3033 0.948 178 738
C5H8 1,4-Pentadiene 14 A 678 562 0.829 179 739
    17 A 88 102 1.156 179 740
    20 A 3204 3012 0.940 179 741
CH3PH2 Methyl phosphine 15 A 239 207 0.866 180 742
CH3CHCHCH3 2-Butene, (E)- 1 A 3194 3011 0.943 181 743
    4 A 1773 1680 0.947 181 744
    18 A 1523 1457 0.957 181 745
    24 A 3085 2899 0.940 181 746
H2CS Thioformaldehyde 2 A1 1563 1456 0.931 182 747
    5 B2 3253 3025 0.930 182 748
Si2H6 disilane 3 A1g 453 434 0.959 183 749
CH2NH Methanimine 8 A" 1174 1127 0.960 184 750
CF2 Difluoromethylene 3 B2 1115 1114 1.000 185 751
ClNO Nitrosyl chloride 2 A' 623 596 0.957 186 752
C3H4 cyclopropene 2 A1 3131 2909 0.929 187 753
C3H3 Propargyl radical 1 A1 3511 3322 0.946 188 754
CS carbon monosulfide 1 Σ 1284 1285 1.001 189 755
HO2 Hydroperoxy radical 1 A' 3707 3436 0.927 190 756
HCP HCP 1 Σ 3419 3217 0.941 191 757
LiH Lithium Hydride 1 Σ 1374 1405 1.023 192 758
SiO2 silicon dioxide 2 Σu 1418 1416 0.999 193 759
MgH2 magnesium dihydride 3 Πu 445 440 0.987 194 760
H2O Water 2 A1 1645 1595 0.970 195 761
F2O Difluorine monoxide 2 A1 458 461 1.007 196 762
AlH3 aluminum trihydride 2 A2" 726 698 0.962 197 763
HOCl hypochlorous acid 2 A' 1271 1239 0.975 198 764
SiH4 Silane 1 A1 2307 2187 0.948 199 765
    3 T2 2316 2191 0.946 199 766
N2O Nitrous oxide 3 Π 564 589 1.044 200 767
OClO Chlorine dioxide 2 A1 414 448 1.081 201 768
BH3 boron trihydride 2 A2" 1191 1148 0.964 202 769
SiH3Cl chlorosilane 2 A1 997 949 0.951 203 770
    6 E 682 664 0.973 203 771
HPO HPO 2 A' 1167 1188 1.018 204 772
SiH2 silicon dihydride 1 A1 2115 1996 0.944 205 773
SO Sulfur monoxide 1 Σ 1134 1151 1.015 206 774
    1 Σ 1084 1069 0.986 206 775
NF nitrogen fluoride 1 Σ 1094 1141 1.043 207 776
HNO Nitrosyl hydride 3 A' 1573 1501 0.954 208 777
HBO Boron hydride oxide 1 Σ 2947 2850 0.967 209 778
ClS2 Sulfur chloride 2 A' 425 450 1.058 210 779
H2CO Formaldehyde 4 B1 1207 1167 0.967 211 780
HCOOH Formic acid 1 A' 3821 3570 0.934 212 781
    4 A' 1436 1387 0.966 212 782
CH3OH Methyl alcohol 3 A' 3078 2844 0.924 213 783
    6 A' 1390 1345 0.968 213 784
    9 A" 3143 2960 0.942 213 785
C2H6 Ethane 9 Eg 1259 1190 0.945 214 786
C2H4 Ethylene 1 Ag 3225 3026 0.938 215 787
    4 Au 1054 1023 0.971 215 788
    7 B2g 921 940 1.020 215 789
C2H2 Acetylene 4 Πg 469 612 1.306 216 790
CH3NH2 methyl amine 13 A" 1381 1335 0.967 217 791
HCN Hydrogen cyanide 3 Π 702 712 1.015 218 792
CH3SH Methanethiol 5 A' 1434 1335 0.931 219 793
    8 A' 743 708 0.953 219 794
    11 A" 1015 976 0.962 219 795
C3H8 Propane 2 A1 3091 2962 0.958 220 796
    5 A1 1538 1462 0.950 220 797
    19 B1 767 748 0.976 220 798
    22 B2 3085 2887 0.936 220 799
    25 B2 1411 1338 0.948 220 800
CH3CCH propyne 3 A1 2218 2124 0.958 221 801
CH3CH2Cl Ethyl chloride 11 A' 340 336 0.987 222 802
    14 A" 1530 1448 0.946 222 803
    17 A" 807 786 0.974 222 804
CH2CHCl Ethene, chloro- 2 A' 3288 3086 0.938 223 805
    5 A' 1449 1368 0.944 223 806
CH2CHF Ethene, fluoro- 2 A' 3299 3080 0.934 224 807
CH3CH2NH2 Ethylamine 1 A' 3557 3345 0.940 225 808
    4 A' 3082 2860 0.928 225 809
    21 A" 1025 1117 1.090 225 810
    24 A" 256 218 0.852 225 811
CH3CN Acetonitrile 7 E 1086 1041 0.959 226 812
CH3CHO Acetaldehyde 12 A" 1516 1431 0.944 227 813
    15 A" 137 150 1.097 227 814
CH3CH2SH ethanethiol 15 A" 3172 2930 0.924 228 815
    18 A" 1084 1049 0.967 228 816
CH2Cl2 Methylene chloride 2 A1 1513 1467 0.970 229 817
    5 A2 1219 1153 0.946 229 818
CH2F2 Methane, difluoro- 3 A1 1119 1111 0.993 230 819
    6 B1 3252 3014 0.927 230 820
CS2 Carbon disulfide 3 Πu 386 397 1.028 231 821
CH3SCH3 Dimethyl sulfide 9 A2 1497 1420 0.949 232 822
    12 B1 3182 2970 0.933 232 823
C3H6 Cyclopropane 2 A1' 1581 1479 0.936 233 824
    5 A2' 1128 1070 0.949 233 825
    8 E' 3203 3025 0.944 233 826
C2H4O Ethylene oxide 3 A1 1324 1267 0.957 234 827
CH3COOCH3 methyl acetate 8 A' 1513 1430 0.945 235 828
    11 A' 1236 1159 0.938 235 829
    14 A' 872 844 0.968 235 830
CH2CHCH3 Propene 14 A' 428 428 1.000 236 831
    17 A" 1092 1045 0.957 236 832
    20 A" 583 578 0.992 236 833
CH3OCH3 Dimethyl ether 5 A1 1296 1244 0.960 237 834
    8 A2 3115 2952 0.948 237 835
C5H8 Cyclopentene 14 A' 931 962 1.033 238 836
    17 A' 610 603 0.988 238 837
C2H5N Aziridine 14 A" 1304 1268 0.972 239 838
    17 A" 942 904 0.960 239 839
C4H4N2 Pyrazine 3 Ag 1280 1233 0.964 240 840
    6 Au 963 960 0.996 240 841
    9 B1u 3247 3012 0.928 240 842
N2H4 Hydrazine 3 A 1740 1642 0.944 241 843
    6 A 880 780 0.887 241 844
    9 B 3537 3314 0.937 241 845
CH2CCH2 allene 4 B1 885 865 0.977 242 846
    7 B2 1480 1398 0.945 242 847
    9 E 1047 999 0.955 242 848
CH2CO Ketene 8 B2 1023 977 0.955 243 849
C5H6 1,3-Cyclopentadiene 3 A1 3090 2886 0.934 244 850
    20 B2 3291 3105 0.943 244 851
    23 B2 1358 1292 0.951 244 852
CH3CHCHCH3 2-Butene, (Z)- 5 A 1547 1448 0.936 245 853
    8 A 1053 986 0.937 245 854
    25 A 1537 1448 0.942 245 855
    28 A 1183 1135 0.959 245 856
C5H8 1,4-Pentadiene 5 A 1737 1644 0.946 246 857
    8 A 1345 1295 0.963 246 858
    11 A 1023 995 0.973 246 859
    28 A 994 995 1.001 246 860
    31 A 608 721 1.185 246 861
CH3F Methyl fluoride 4 E 3223 3006 0.933 247 862
CH3PH2 Methyl phosphine 1 A 3206 3000 0.936 248 863
    4 A 1506 1450 0.963 248 864
CH3CHCHCH3 2-Butene, (E)- 12 A 1522 1449 0.952 249 865
    15 A 244 224 0.916 249 866
Si2H6 disilane 6 A2u 891 844 0.947 250 867
    8 Eg 970 929 0.958 250 868
CH2NH Methanimine 2 A' 3241 3024 0.933 251 869
    5 A' 1520 1452 0.955 251 870
CN Cyano radical 1 Σ 2166 2069 0.955 252 871
HCO Formyl radical 1 A' 2805 2434 0.868 253 872
C3H4 cyclopropene 10 B1 1137 1088 0.957 254 873
    13 B2 1114 1043 0.936 254 874
C3H3 Propargyl radical 7 B1 411 490 1.193 255 875
NF2 Difluoroamino radical 1 A1 1068 1075 1.007 256 876
SO2 Sulfur dioxide 3 B2 1327 1362 1.026 257 877
HF Hydrogen fluoride 1 Σ 4132 4138 1.002 258 878
NH3 Ammonia 2 A1 1073 950 0.885 259 879
    4 E 1713 1627 0.950 259 880
H2O2 Hydrogen peroxide 1 A 3839 3599 0.937 260 881
H2S Hydrogen sulfide 1 A1 2777 2615 0.942 261 882
BeH2 beryllium dihydride 3 Πu 717 698 0.973 262 883
ClF Chlorine monofluoride 1 Σ 773 783 1.014 263 884
SiH4 Silane 4 T2 960 914 0.952 264 885
BHCl2 Borane, dichloro- 6 B2 943 892 0.946 265 886
CP Carbon monophosphide 1 Σ 1263 1240 0.982 266 887
HCF Fluoromethylene 3 A' 1171 1189 1.016 267 888
H2S2 HSSH 3 A 518 515 0.994 268 889
    6 B 936 878 0.938 268 890
SiH3F monofluorosilane 3 A1 854 872 1.021 269 891
SiCl2 Dichlorosilylene 2 A1 206 201 0.975 270 892
BHF2 Difluoroborane 2 A1 1149 1164 1.013 271 893
    5 B2 1410 1402 0.994 271 894
PH2 Phosphino radical 2 A1 1168 1102 0.943 272 895
NH2 Amino radical 2 A1 1558 1497 0.961 273 896
SiCl Clorosilylidyne 1 Σ 532 536 1.007 274 897
HOF Hypofluorous acid 1 A' 3800 3537 0.931 275 898
BH2 boron dihydride 2 A1 1063 954 0.897 276 899
AlH2 aluminum dihydride 3 B2 1919 1807 0.942 277 900
MgCl magnesium monochloride 1 Σ 463 462 0.998 278 901
PN Phosphorus mononitride 1 Σ 1351 1337 0.989 279 902
BCl boron monochloride 1 Σ 865 840 0.972 280 903
SSO Disulfur monoxide 1 A' 1129 1166 1.033 281 904

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.

600
500
400
300
200
100
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