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

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