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

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