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

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