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

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