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

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