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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/6-31+G**
Scale factor How many Source
Molecules Vibrations
0.941 ± 0.031 270 2689 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3OH Methyl alcohol 1 A' 3897 3681 0.945 1 1
    2 A' 3249 3000 0.923 1 2
    3 A' 3102 2844 0.917 1 3
    4 A' 1562 1477 0.946 1 4
    5 A' 1523 1455 0.956 1 5
    6 A' 1377 1345 0.977 1 6
    7 A' 1090 1060 0.973 1 7
    8 A' 1065 1033 0.970 1 8
    9 A" 3180 2960 0.931 1 9
    10 A" 1549 1477 0.953 1 10
    11 A" 1199 1165 0.972 1 11
    12 A" 326 200 0.614 1 12
CH3CCl3 Ethane, 1,1,1-trichloro- 1 A1 3140 2951 0.940 2 13
    2 A1 1465 1386 0.946 2 14
    3 A1 1129 1075 0.952 2 15
    4 A1 547 526 0.961 2 16
    5 A1 364 344 0.946 2 17
    6 A2 332 214 0.644 2 18
    7 E 3251 3014 0.927 2 19
    8 E 1519 1457 0.959 2 20
    9 E 1143 1088 0.952 2 21
    10 E 769 724 0.941 2 22
    11 E 361 351 0.973 2 23
    12 E 251 239 0.951 2 24
ClCN chlorocyanogen 1 Σ 2141 2216 1.035 3 25
    2 Σ 753 744 0.988 3 26
    3 Π 326 378 1.158 3 27
C3O2 Carbon suboxide 1 Σg 2223 2196 0.988 4 28
    2 Σg 773 786 1.017 4 29
    3 Σu 2456 2258 0.919 4 30
    4 Σu 1598 1573 0.984 4 31
    5 Πg 567 573 1.010 4 32
    6 Πu 583 550 0.944 4 33
    7 Πu 136 61 0.449 4 34
C5H12 Propane, 2,2-dimethyl- 1 A1 3101 2909 0.938 5 35
    2 A1 1473 1381 0.938 5 36
    3 A1 755 733 0.971 5 37
    4 A2 197 198 1.005 5 38
    5 E 3189 2955 0.927 5 39
    6 E 1528 1451 0.949 5 40
    7 E 1113 999 0.898 5 41
    8 E 338 335 0.992 5 42
    9 T1 3188 2975 0.933 5 43
    10 T1 1521 1461 0.961 5 44
    11 T1 981 932 0.950 5 45
    12 T1 283 203 0.717 5 46
    13 T2 3194 2959 0.926 5 47
    14 T2 3093 2876 0.930 5 48
    15 T2 1557 1475 0.947 5 49
    16 T2 1434 1372 0.957 5 50
    17 T2 1320 1256 0.952 5 51
    18 T2 969 925 0.955 5 52
    19 T2 423 418 0.988 5 53
OCS Carbonyl sulfide 1 Σ 2082 2062 0.991 6 54
    2 Σ 899 859 0.955 6 55
    3 Π 483 520 1.077 6 56
C2N2 Cyanogen 1 Σg 2244 2330 1.038 7 57
    2 Σg 863 846 0.980 7 58
    3 Σu 2053 2158 1.051 7 59
    4 Πg 459 503 1.095 7 60
    5 Πu 226 234 1.038 7 61
CF3CN Acetonitrile, trifluoro- 1 A1 2196 2275 1.036 8 62
    2 A1 1258 1227 0.975 8 63
    3 A1 804 802 0.997 8 64
    4 A1 520 522 1.003 8 65
    5 E 1212 1214 1.001 8 66
    6 E 614 618 1.006 8 67
    7 E 452 463 1.025 8 68
    8 E 178 196 1.102 8 69
C3H3N3 1,3,5-Triazine 1 A1' 3279 3042 0.928 9 70
    2 A1' 1144 1132 0.990 9 71
    3 A1' 1014 992 0.979 9 72
    4 A2' 1423 1278 0.898 9 73
    5 A2' 1254 1068 0.852 9 74
    6 A2" 909 925 1.018 9 75
    7 A2" 753 737 0.979 9 76
    8 E' 3275 3056 0.933 9 77
    9 E' 1611 1555 0.965 9 78
    10 E' 1463 1410 0.964 9 79
    11 E' 1205 1176 0.976 9 80
    12 E' 687 657 0.957 9 81
    13 E" 1015 830 0.818 9 82
    14 E" 345 340 0.986 9 83
CO Carbon monoxide 1 Σ 2107 2170 1.030 10 84
CO2 Carbon dioxide 1 Σg 1319 1333 1.011 11 85
    2 Σu 2413 2349 0.973 11 86
    3 Πu 636 667 1.049 11 87
CN Cyano radical 1 Σ 2857 2069 0.724 12 88
SF6 Sulfur Hexafluoride 1 A1g 735 774 1.052 13 89
    2 Eg 631 642 1.017 13 90
    3 T1u 943 948 1.005 13 91
    4 T1u 575 616 1.071 13 92
    5 T2g 484 525 1.086 13 93
    6 T2u 320 347 1.083 13 94
C6H14 Hexane 1 Ag 3205 2966 0.926 14 95
    2 Ag 3110 2877 0.925 14 96
    3 Ag 3103 2863 0.923 14 97
    4 Ag 3085 2852 0.925 14 98
    5 Ag 1549 1460 0.942 14 99
    6 Ag 1536 1460 0.951 14 100
    7 Ag 1528 1440 0.943 14 101
    8 Ag 1454 1397 0.960 14 102
    9 Ag 1443 1366 0.946 14 103
    10 Ag 1367 1305 0.955 14 104
    11 Ag 1192 1140 0.956 14 105
    12 Ag 1116 1065 0.954 14 106
    13 Ag 1055 1007 0.954 14 107
    14 Ag 931 901 0.967 14 108
    15 Ag 375 371 0.988 14 109
    16 Ag 302 305 1.009 14 110
    17 Au 3203 2967 0.926 14 111
    18 Au 3165 2936 0.928 14 112
    19 Au 3140 2920 0.930 14 113
    20 Au 1543 1460 0.946 14 114
    21 Au 1359 1303 0.959 14 115
    22 Au 1283 1222 0.952 14 116
    23 Au 1029 1010 0.981 14 117
    24 Au 827 824 0.996 14 118
    25 Au 743 726 0.978 14 119
    26 Au 259 216 0.833 14 120
    27 Au 100 94 0.944 14 121
    28 Au 72 61 0.851 14 122
    29 Bg 3203 2966 0.926 14 123
    30 Bg 3157 2908 0.921 14 124
    31 Bg 3128 2908 0.930 14 125
    32 Bg 1544 1460 0.946 14 126
    33 Bg 1349 1305 0.967 14 127
    34 Bg 1334 1283 0.962 14 128
    35 Bg 1242 1168 0.941 14 129
    36 Bg 927 894 0.964 14 130
    37 Bg 762 740 0.971 14 131
    38 Bg 248 208 0.839 14 132
    39 Bg 146 125 0.855 14 133
    40 Bu 3205 2967 0.926 14 134
    41 Bu 3110 2884 0.927 14 135
    42 Bu 3105 2867 0.923 14 136
    43 Bu 3089 2851 0.923 14 137
    44 Bu 1554 1476 0.950 14 138
    45 Bu 1542 1465 0.950 14 139
    46 Bu 1529 1452 0.950 14 140
    47 Bu 1454 1387 0.954 14 141
    48 Bu 1423 1375 0.966 14 142
    49 Bu 1292 1249 0.966 14 143
    50 Bu 1111 1061 0.955 14 144
    51 Bu 1091 1035 0.948 14 145
    52 Bu 920 888 0.965 14 146
    53 Bu 474 470 0.991 14 147
    54 Bu 132 139 1.050 14 148
C5H12 Pentane 1 A1 3206 2973 0.927 15 149
    2 A1 3110 2892 0.930 15 150
    3 A1 3106 2866 0.923 15 151
    4 A1 3086 2866 0.929 15 152
    5 A1 1554 1480 0.952 15 153
    6 A1 1540 1463 0.950 15 154
    7 A1 1530 1450 0.948 15 155
    8 A1 1456 1379 0.947 15 156
    9 A1 1400 1346 0.961 15 157
    10 A1 1196 1144 0.956 15 158
    11 A1 1089 1036 0.952 15 159
    12 A1 900 867 0.963 15 160
    13 A1 408 401 0.983 15 161
    14 A1 181 179 0.991 15 162
    15 A2 3203 2967 0.926 15 163
    16 A2 3152 2908 0.923 15 164
    17 A2 1544 1462 0.947 15 165
    18 A2 1353 1346 0.995 15 166
    19 A2 1298 1269 0.978 15 167
    20 A2 1011 993 0.982 15 168
    21 A2 784 766 0.977 15 169
    22 A2 260 210 0.807 15 170
    23 A2 103 131 1.267 15 171
    24 B1 3203 2965 0.926 15 172
    25 B1 3165 2930 0.926 15 173
    26 B1 3131 2930 0.936 15 174
    27 B1 1544 1469 0.952 15 175
    28 B1 1351 1303 0.964 15 176
    29 B1 1244 1170 0.941 15 177
    30 B1 887 858 0.968 15 178
    31 B1 746 727 0.975 15 179
    32 B1 249 215 0.863 15 180
    33 B1 116 88 0.760 15 181
    34 B2 3205 2965 0.925 15 182
    35 B2 3110 2879 0.926 15 183
    36 B2 3101 2866 0.924 15 184
    37 B2 1548 1476 0.953 15 185
    38 B2 1532 1456 0.950 15 186
    39 B2 1453 1389 0.956 15 187
    40 B2 1443 1379 0.955 15 188
    41 B2 1315 1269 0.965 15 189
    42 B2 1120 1073 0.958 15 190
    43 B2 1073 1024 0.955 15 191
    44 B2 958 910 0.950 15 192
    45 B2 404 406 1.005 15 193
CF4 Carbon tetrafluoride 1 A1 898 909 1.012 16 194
    2 E 425 435 1.024 16 195
    3 T2 1284 1280 0.997 16 196
    4 T2 617 631 1.023 16 197
CS2 Carbon disulfide 1 Σg 683 658 0.963 17 198
    2 Σu 1629 1535 0.942 17 199
    3 Πu 381 397 1.041 17 200
HCN Hydrogen cyanide 1 Σ 3514 3312 0.943 18 201
    2 Σ 2029 2089 1.030 18 202
    3 Π 695 712 1.024 18 203
CH3Cl Methyl chloride 1 A1 3161 2966 0.938 19 204
    2 A1 1458 1355 0.929 19 205
    3 A1 782 732 0.937 19 206
    4 E 3278 3042 0.928 19 207
    5 E 1525 1455 0.954 19 208
    6 E 1074 1015 0.945 19 209
CH4 Methane 1 A1 3120 2917 0.935 20 210
    2 E 1600 1534 0.959 20 211
    3 T2 3265 3019 0.925 20 212
    4 T2 1395 1306 0.936 20 213
C6H6 Benzene 1 A1g 3278 3062 0.934 21 214
    2 A1g 1020 992 0.973 21 215
    3 A2g 1392 1326 0.953 21 216
    4 A2u 675 673 0.997 21 217
    5 B1u 3243 3068 0.946 21 218
    6 B1u 1017 1010 0.993 21 219
    7 B2g 879 995 1.132 21 220
    8 B2g 292 703 2.411 21 221
    9 B2u 1465 1310 0.894 21 222
    10 B2u 1195 1150 0.962 21 223
    11 E1g 837 849 1.014 21 224
    12 E1u 3268 3063 0.937 21 225
    13 E1u 1531 1486 0.971 21 226
    14 E1u 1075 1038 0.966 21 227
    15 E2g 3253 3047 0.937 21 228
    16 E2g 1662 1596 0.960 21 229
    17 E2g 1218 1178 0.967 21 230
    18 E2g 616 606 0.984 21 231
    19 E2u 897 975 1.087 21 232
    20 E2u 377 410 1.087 21 233
CCl4 Carbon tetrachloride 1 A1 478 459 0.961 22 234
    2 E 225 217 0.963 22 235
    3 T2 826 776 0.939 22 236
    4 T2 333 314 0.943 22 237
ClF Chlorine monofluoride 1 Σ 779 783 1.006 23 238
CH3CN Acetonitrile 1 A1 3143 2954 0.940 24 239
    2 A1 2218 2267 1.022 24 240
    3 A1 1455 1385 0.952 24 241
    4 A1 939 920 0.980 24 242
    5 E 3245 3009 0.927 24 243
    6 E 1522 1448 0.951 24 244
    7 E 1082 1041 0.962 24 245
    8 E 334 362 1.084 24 246
N2O Nitrous oxide 1 Σ 2218 2224 1.003 25 247
    2 Σ 1280 1285 1.004 25 248
    3 Π 551 589 1.070 25 249
CH3CF3 Ethane, 1,1,1-trifluoro- 1 A1 3158 2974 0.942 26 250
    2 A1 1482 1412 0.953 26 251
    3 A1 1323 1278 0.966 26 252
    4 A1 833 828 0.994 26 253
    5 A1 598 606 1.014 26 254
    6 A2 253 225 0.889 26 255
    7 E 3271 3042 0.930 26 256
    8 E 1532 1450 0.946 26 257
    9 E 1253 1230 0.982 26 258
    10 E 996 964 0.968 26 259
    11 E 530 540 1.018 26 260
    12 E 365 365 0.999 26 261
CH3F Methyl fluoride 1 A1 3145 2930 0.932 27 262
    2 A1 1524 1464 0.960 27 263
    3 A1 1055 1049 0.995 27 264
    4 E 3262 3006 0.922 27 265
    5 E 1551 1467 0.946 27 266
    6 E 1213 1182 0.975 27 267
CP Carbon monophosphide 1 Σ 1210 1240 1.024 28 268
CH3SiH3 methyl silane 1 A1 3123 2898 0.928 29 269
    2 A1 2325 2166 0.932 29 270
    3 A1 1352 1260 0.932 29 271
    4 A1 992 940 0.947 29 272
    5 A1 715 700 0.978 29 273
    6 A2 206 187 0.907 29 274
    7 E 3226 2982 0.924 29 275
    8 E 2328 2169 0.932 29 276
    9 E 1501 1403 0.935 29 277
    10 E 1008 980 0.972 29 278
    11 E 921 868 0.942 29 279
    12 E 532 540 1.016 29 280
AlH aluminum monohydride 1 Σ 1755 1682 0.958 30 281
BeO beryllium oxide 1 Σ 1379 1457 1.057 31 282
MgO magnesium oxide 1 Σ 997 785 0.788 32 283
C8H8 cubane 1 A1g 3211 2995 0.933 33 284
    2 A1g 1039 1002 0.965 33 285
    3 A2u 3174 2978 0.938 33 286
    4 A2u 974 839 0.862 33 287
    5 Eg 1143 1083 0.948 33 288
    6 Eg 939 912 0.971 33 289
    7 Eu 1089 1151 1.056 33 290
    8 Eu 574 617 1.074 33 291
    9 T1g 1164 1130 0.971 33 292
    10 T1u 3193 2978 0.933 33 293
    11 T1u 1292 1230 0.952 33 294
    12 T1u 880 853 0.969 33 295
    13 T2g 3185 2970 0.933 33 296
    14 T2g 1217 1182 0.971 33 297
    15 T2g 833 821 0.986 33 298
    16 T2g 639 665 1.041 33 299
    17 T2u 1082 1036 0.957 33 300
    18 T2u 849 829 0.977 33 301
NaOH sodium hydroxide 1 Σ 4003 3637 0.909 34 302
    2 Σ 545 540 0.992 34 303
    3 Π 317 300 0.945 34 304
H2 Hydrogen diatomic 1 Σg 4609 4401 0.955 35 305
CF3 Trifluoromethyl radical 1 A1 1095 1089 0.994 36 306
    2 A1 693 701 1.011 36 307
    3 E 1260 1260 1.000 36 308
    4 E 497 509 1.023 36 309
SH Mercapto radical 1 Σ 2812 2696 0.959 37 310
CS carbon monosulfide 1 Σ 1316 1285 0.977 38 311
OH Hydroxyl radical 1 Σ 3823 3738 0.978 39 312
CF Fluoromethylidyne 1 Σ 1278 1308 1.024 40 313
CCl carbon monochloride 1 Σ 906 877 0.968 41 314
LiCl lithium chloride 1 Σ 629 643 1.023 42 315
LiH Lithium Hydride 1 Σ 1416 1405 0.993 43 316
NaH sodium hydride 1 Σ 1191 1172 0.984 44 317
HCl Hydrogen chloride 1 Σ 3112 2991 0.961 45 318
NaCl Sodium Chloride 1 Σ 363 365 1.006 46 319
CH3CHClCH3 Propane, 2-chloro- 1 A' 3233 3005 0.929 47 320
    2 A' 3216 2955 0.919 47 321
    3 A' 3169 2927 0.924 47 322
    4 A' 3120 2878 0.922 47 323
    5 A' 1548 1472 0.951 47 324
    6 A' 1536 1454 0.946 47 325
    7 A' 1466 1390 0.948 47 326
    8 A' 1348 1270 0.942 47 327
    9 A' 1224 1163 0.950 47 328
    10 A' 1120 1065 0.951 47 329
    11 A' 936 888 0.948 47 330
    12 A' 673 633 0.941 47 331
    13 A' 435 418 0.961 47 332
    14 A' 348 336 0.966 47 333
    15 A' 286 253 0.886 47 334
    16 A" 3231 2997 0.928 47 335
    17 A" 3211 2985 0.930 47 336
    18 A" 3117 2947 0.945 47 337
    19 A" 1528 1472 0.963 47 338
    20 A" 1524 1454 0.954 47 339
    21 A" 1450 1377 0.950 47 340
    22 A" 1389 1334 0.960 47 341
    23 A" 1188 1123 0.946 47 342
    24 A" 983 972 0.988 47 343
    25 A" 962 936 0.973 47 344
    26 A" 334 317 0.950 47 345
    27 A" 253 276 1.093 47 346
PF5 Phosphorus pentafluoride 1 A1' 778 816 1.049 48 347
    2 A1' 644 648 1.006 48 348
    3 A2" 959 947 0.988 48 349
    4 A2" 540 575 1.065 48 350
    5 E' 1005 1024 1.019 48 351
    6 E' 503 533 1.060 48 352
    7 E' 163 174 1.068 48 353
    8 E" 477 520 1.089 48 354
HF Hydrogen fluoride 1 Σ 4116 4138 1.006 49 355
NaF sodium fluoride 1 Σ 511 536 1.049 50 356
MgH2 magnesium dihydride 2 Σu 1658 1572 0.948 51 357
    3 Πu 456 440 0.964 51 358
PCl3 Phosphorus trichloride 1 A1 522 504 0.966 52 359
    2 A1 268 252 0.940 52 360
    3 E 518 482 0.931 52 361
    4 E 186 198 1.066 52 362
N2 Nitrogen diatomic 1 Σg 2173 2359 1.085 53 363
F2 Fluorine diatomic 1 Σg 963 917 0.952 54 364
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 55 365
CH Methylidyne 1 Σ 2985 2861 0.958 56 366
P2 Phosphorus diatomic 1 Σg 714 781 1.094 57 367
CH Methylidyne 1 Σ 3293 3145 0.955 58 368
BeH2 beryllium dihydride 2 Σu 2318 2159 0.932 59 369
    3 Πu 731 698 0.955 59 370
LiF lithium fluoride 1 Σ 864 911 1.053 60 371
Cl3PO Phosphoryl chloride 1 A1 1307 1322 1.012 61 372
    2 A1 488 481 0.985 61 373
    3 A1 272 266 0.978 61 374
    4 E 606 590 0.973 61 375
    5 E 333 333 0.999 61 376
    6 E 189 187 0.987 61 377
SiCl4 Silane, tetrachloro- 1 A1 433 424 0.979 62 378
    2 E 149 150 1.006 62 379
    3 T2 641 621 0.969 62 380
    4 T2 226 221 0.979 62 381
PCl5 Phosphorus pentachloride 1 A1' 400 395 0.987 63 382
    2 A1' 290 370 1.276 63 383
    3 A2" 464 465 1.002 63 384
    4 A2" 311 299 0.961 63 385
    5 E' 588 592 1.007 63 386
    6 E' 276 273 0.991 63 387
    7 E' 95 100 1.055 63 388
    8 E" 267 261 0.979 63 389
P4 Phosphorus tetramer 1 A1 626 601 0.960 64 390
    2 E 362 361 0.996 64 391
    3 T2 471 467 0.991 64 392
SiH Silylidyne 1 Σ 2137 2043 0.956 65 393
SiCl Clorosilylidyne 1 Σ 539 536 0.994 66 394
PN Phosphorus mononitride 1 Σ 1159 1337 1.154 67 395
PCl phosphorus chloride 1 Σ 546 577 1.058 68 396
SF Monosulfur monofluoride 1 Σ 817 838 1.026 69 397
SCl sulfur monochloride 1 Σ 570 575 1.009 70 398
ClO Monochlorine monoxide 1 Σ 845 854 1.010 71 399
MgCl magnesium monochloride 1 Σ 465 462 0.993 72 400
HBS hydrogen boron sulfide 1 Σ 2915 2736 0.938 73 401
    2 Σ 1217 1172 0.963 73 402
Li2 Lithium diatomic 1 Σg 339 351 1.038 74 403
MgH magnesium monohydride 1 Σ 1545 1493 0.966 75 404
PH phosphorus monohydride 1 Σ 2472 2364 0.956 76 405
    1 Σ 2497 2415 0.967 76 406
NF nitrogen fluoride 1 Σ 1135 1141 1.005 77 407
SO Sulfur monoxide 1 Σ 1097 1151 1.049 78 408
    1 Σ 960 1069 1.113 78 409
BeCl beryllium chloride 1 Σ 881 847 0.961 79 410
NH Imidogen 1 Σ 3420 3283 0.960 80 411
HCP HCP 1 Σ 3416 3217 0.942 81 412
    2 Σ 1247 1278 1.025 81 413
    3 Π 672 674 1.004 81 414
NH Imidogen 1 Σ 3451 3314 0.960 82 415
B2O2 Diboron dioxide 1 Σg 2049 2060 1.006 83 416
    2 Σg 619 585 0.945 83 417
    3 Σu 1871 1898 1.014 83 418
    4 Πg 498 410 0.824 83 419
    5 Πu 215 213 0.991 83 420
BH Boron monohydride 1 Σ 2484 2367 0.953 84 421
ClFO3 Perchloryl fluoride 1 A1 1084 1061 0.978 85 422
    2 A1 646 715 1.107 85 423
    3 A1 483 549 1.136 85 424
    4 E 1334 1315 0.986 85 425
    5 E 536 589 1.098 85 426
    6 E 346 405 1.170 85 427
SiO2 silicon dioxide 2 Σu 1412 1416 1.003 86 428
    3 Πu 215 273 1.268 86 429
BeS beryllium sulfide 1 Σ 1020 998 0.979 87 430
BeH beryllium monohydride 1 Σ 2152 2061 0.958 88 431
BeF Beryllium monofluoride 1 Σ 1207 1247 1.033 89 432
AlF Aluminum monofluoride 1 Σ 765 802 1.049 90 433
AlCl Aluminum monochloride 1 Σ 491 482 0.982 91 434
Si2 Silicon diatomic 1 Σg 553 511 0.924 92 435
BO boron monoxide 1 Σ 1903 1885 0.991 93 436
SiS silicon monosulfide 1 Σ 753 750 0.996 94 437
NaO sodium monoxide 1 Σ 461 492 1.068 95 438
BS boron sulfide 1 Σ 1223 1180 0.965 96 439
LiO lithium oxide 1 Σ 782 815 1.042 97 440
C2 Carbon diatomic 1 Σg 1893 1855 0.980 98 441
SiN Silicon nitride 1 Σ 1478 1151 0.779 99 442
MgS magnesium sulfide 1 Σ 556 529 0.951 100 443
SiF silicon monofluoride 1 Σ 816 857 1.050 101 444
SiF4 Silicon tetrafluoride 1 A1 771 800 1.038 102 445
    2 E 252 268 1.062 102 446
    3 T2 1007 1032 1.025 102 447
    4 T2 376 389 1.034 102 448
AlF3 Aluminum trifluoride 1 A1' 681 690 1.014 103 449
    2 A2" 298 297 0.997 103 450
    3 E' 946 935 0.988 103 451
    4 E' 243 263 1.082 103 452
SiO Silicon monoxide 1 Σ 1159 1242 1.071 104 453
Na2 Sodium diatomic 1 Σg 158 159 1.004 105 454
HBO Boron hydride oxide 1 Σ 2976 2850 0.958 106 455
    2 Σ 1803 1826 1.012 106 456
    3 Π 770 756 0.983 106 457
BCl boron monochloride 1 Σ 888 840 0.946 107 458
PF phosphorus monofluoride 1 Σ 811 847 1.044 108 459
AlS Aluminum sulfide 1 Σ 703 617 0.878 109 460
MgF Magnesium monofluoride 1 Σ 682 712 1.043 110 461
SiH4 Silane 1 A1 2343 2187 0.933 111 462
    2 E 1019 975 0.957 111 463
    3 T2 2352 2191 0.932 111 464
    4 T2 975 914 0.937 111 465
PH3 Phosphine 1 A1 2528 2323 0.919 112 466
    2 A1 1074 992 0.924 112 467
    3 E 2543 2328 0.915 112 468
    4 E 1181 1118 0.947 112 469
S2 Sulfur diatomic 1 Σg 695 726 1.044 113 470

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.

250
200
150
100
50
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