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

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