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

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