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

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