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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD=FULL/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.951 ± 0.016 111 557 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4403 4161 0.945 1 1
LiH Lithium Hydride 1 Σ 1406 1360 0.967 2 2
Li2 Lithium diatomic 1 Σg 344 346 1.007 3 3
NaH sodium hydride 1 Σ 1158 1133 0.979 4 4
Na2 Sodium diatomic 1 Σg 179 158 0.880 5 5
BeH beryllium monohydride 1 Σ 2149 1987 0.925 6 6
BH Boron monohydride 1 Σ 2404 2269 0.944 7 7
C2 Carbon diatomic 1 Σg 1914 1827 0.955 8 8
SiH Silylidyne 1 Σ 2055 1971 0.959 9 9
CN Cyano radical 1 Σ 2188 2042 0.934 10 10
N2 Nitrogen diatomic 1 Σg 2386 2330 0.976 11 11
    1 Σg 1804 1733 0.961 11 12
PN Phosphorus mononitride 1 Σ 1395 1323 0.948 12 13
P2 Phosphorus diatomic 1 Σg 818 775 0.948 13 14
OH Hydroxyl radical 1 Σ 3784 3570 0.943 14 15
LiO lithium oxide 1 Σ 820 799 0.974 15 16
BeO beryllium oxide 1 Σ 1582 1435 0.907 16 17
CO Carbon monoxide 1 Σ 2243 2143 0.955 17 18
NaO sodium monoxide 1 Σ 484     18 19
SiO Silicon monoxide 1 Σ 1280 1230 0.961 19 20
HS Mercapto radical 1 Σ 2725 2599 0.954 20 21
CS carbon monosulfide 1 Σ 1336 1272 0.952 21 22
SO Sulfur monoxide 1 Σ 1188 1138 0.958 22 23
    1 Σ 1154 1054 0.913 22 24
SiS silicon monosulfide 1 Σ 774 744 0.962 23 25
HF Hydrogen fluoride 1 Σ 4184 3961 0.947 24 26
LiF lithium fluoride 1 Σ 912 896 0.983 25 27
CF Fluoromethylidyne 1 Σ 1350 1286 0.953 26 28
F2 Fluorine diatomic 1 Σg 1018 894 0.878 27 29
NaF sodium fluoride 1 Σ 526 529 1.004 28 30
AlF Aluminum monofluoride 1 Σ 795 793 0.997 29 31
SF Monosulfur monofluoride 1 Σ 858 829 0.966 30 32
HCl Hydrogen chloride 1 Σ 3029 2886 0.953 31 33
LiCl lithium chloride 1 Σ 647 634 0.980 32 34
ClF Chlorine monofluoride 1 Σ 815 773 0.949 33 35
NaCl Sodium Chloride 1 Σ 353 361 1.023 34 36
AlCl Aluminum monochloride 1 Σ 482 478 0.990 35 37
SCl sulfur monochloride 1 Σ 581 577 0.993 36 38
Cl2 Chlorine diatomic 1 Σg 567 554 0.978 37 39
BeH2 beryllium dihydride 2 Σu 2201 2159 0.981 38 40
    3 Πu 666 698 1.048 38 41
SiH2 silicon dihydride 1 A1 2083 1996 0.958 39 42
    2 A1 1038 999 0.962 39 43
    3 B2 2080 1993 0.958 39 44
HCN Hydrogen cyanide 1 Σ 3495 3312 0.948 40 45
    2 Σ 2198 2089 0.950 40 46
    3 Π 728 712 0.978 40 47
HNC hydrogen isocyanide 1 Σ 3875 3653 0.943 41 48
    2 Σ 2128 2029 0.953 41 49
    3 Π 483 477 0.988 41 50
HCP Phosphaethyne 1 Σ 3411 3217 0.943 42 51
    2 Σ 1340 1278 0.954 42 52
    3 Π 702 674 0.960 42 53
H2O Water 1 A1 3881 3657 0.942 43 54
    2 A1 1655 1595 0.964 43 55
    3 B2 3982 3756 0.943 43 56
HO2 Hydroperoxy radical 1 A' 3719 3436 0.924 44 57
    2 A' 1464 1392 0.951 44 58
    3 A' 1175 1098 0.934 44 59
CO2 Carbon dioxide 1 Σg 1402 1333 0.951 45 60
    2 Σu 2438 2349 0.964 45 61
    3 Πu 697 667 0.957 45 62
N2O Nitrous oxide 1 Σ 2385 2224 0.933 46 63
    2 Σ 1336 1285 0.962 46 64
    3 Π 631 589 0.934 46 65
H2S Hydrogen sulfide 1 A1 2746 2615 0.952 47 66
    2 A1 1238 1183 0.956 47 67
    3 B2 2755 2626 0.953 47 68
HBS hydrogen boron sulfide 1 Σ 2851 2736 0.959 48 69
    2 Σ 1210 1172 0.969 48 70
OCS Carbonyl sulfide 1 Σ 2152 2062 0.958 49 71
    2 Σ 883 859 0.973 49 72
    3 Π 542 520 0.959 49 73
HOF Hypofluorous acid 1 A' 3821 3578 0.936 50 74
    2 A' 1433 1362 0.951 50 75
    3 A' 994 893 0.898 50 76
CF2 Difluoromethylene 1 A1 1285 1225 0.953 51 77
    2 A1 692 667 0.964 51 78
    3 B2 1180 1114 0.944 51 79
FNO Nitrosyl fluoride 1 A' 1928 1844 0.956 52 80
    2 A' 819 766 0.935 52 81
    3 A' 574 520 0.905 52 82
F2O Difluorine monoxide 1 A1 1020 928 0.910 53 83
    2 A1 500 461 0.922 53 84
    3 B2 961 831 0.864 53 85
HOCl hypochlorous acid 1 A' 3859 3609 0.935 54 86
    2 A' 1288 1239 0.962 54 87
    3 A' 773 724 0.938 54 88
ClCN chlorocyanogen 1 Σ 2342 2216 0.946 55 89
    2 Σ 758 744 0.981 55 90
    3 Π 394 378 0.958 55 91
ClNO Nitrosyl chloride 1 A' 1884 1800 0.955 56 92
    2 A' 636 596 0.937 56 93
    3 A' 359 332 0.926 56 94
OClO Chlorine dioxide 1 A1 993 946 0.952 57 95
    2 A1 462 448 0.969 57 96
    3 B2 1151 1110 0.964 57 97
BH3 boron trihydride 2 A2" 1169 1148 0.982 58 98
    3 E' 2728 2602 0.954 58 99
    4 E' 1235 1197 0.969 58 100
AlH3 aluminum trihydride 1 A1' 1944 1900 0.977 59 101
    2 A2" 735 698 0.950 59 102
    3 E' 1942 1883 0.969 59 103
    4 E' 774 783 1.012 59 104
C2H2 Acetylene 1 Σg 3567 3374 0.946 60 105
    2 Σg 2060 1974 0.958 60 106
    3 Σu 3399 3289 0.968 60 107
    4 Πg 673 612 0.910 60 108
    5 Πu 773 730 0.944 60 109
SiH3 Silyl radical 1 A1 2225 2136 0.960 61 110
    2 A1 766 728 0.950 61 111
    3 E 2260 2185 0.967 61 112
    4 E 943 922 0.978 61 113
NH3 Ammonia 1 A1 3532 3337 0.945 62 114
    2 A1 1056 950 0.900 62 115
    3 E 3642 3444 0.946 62 116
    4 E 1686 1627 0.965 62 117
PH3 Phosphine 1 A1 2441 2323 0.952 63 118
    2 A1 1046 992 0.948 63 119
    3 E 2447 2328 0.951 63 120
    4 E 1179 1118 0.948 63 121
H2CO Formaldehyde 1 A1 2988 2782 0.931 64 122
    2 A1 1830 1746 0.954 64 123
    3 A1 1557 1500 0.963 64 124
    4 B1 1213 1167 0.962 64 125
    5 B2 3022 2843 0.941 64 126
    6 B2 1281 1249 0.975 64 127
H2O2 Hydrogen peroxide 1 A 3850 3599 0.935 65 128
    2 A 1461 1402 0.960 65 129
    3 A 970 877 0.904 65 130
    4 A 398 371 0.932 65 131
    5 B 3849 3608 0.937 65 132
    6 B 1351 1266 0.937 65 133
H2CS Thioformaldehyde 1 A1 3149 2971 0.943 66 134
    2 A1 1522 1456 0.957 66 135
    3 A1 1107 1059 0.957 66 136
    4 B1 1044 990 0.948 66 137
    5 B2 3190 3025 0.948 66 138
    6 B2 1002 991 0.989 66 139
CF2O Carbonic difluoride 1 A1 2022 1928 0.954 67 140
    2 A1 1008 965 0.958 67 141
    3 A1 597 584 0.979 67 142
    4 B1 809 774 0.957 67 143
    5 B2 1307 1249 0.955 67 144
    6 B2 634 626 0.987 67 145
BF3 Borane, trifluoro- 1 A1' 911 888 0.975 68 146
    2 A2" 711 691 0.973 68 147
    3 E' 1502 1449 0.965 68 148
    4 E' 487 480 0.987 68 149
NF3 Nitrogen trifluoride 1 A1 689 1032 1.498 69 150
    2 A1 1098 647 0.589 69 151
    3 E 526 907 1.723 69 152
    4 E 1004 492 0.490 69 153
AlF3 Aluminum trifluoride 1 A1' 707 690 0.976 70 154
    2 A2" 313 297 0.948 70 155
    3 E' 973 935 0.961 70 156
    4 E' 229 263 1.150 70 157
PF3 Phosphorus trifluoride 1 A1 921 892 0.969 71 158
    2 A1 495 487 0.985 71 159
    3 E 886 860 0.971 71 160
    4 E 354 344 0.970 71 161
ClNO2 Nitryl chloride 1 A1 1375 1267 0.922 72 162
    2 A1 842 793 0.941 72 163
    3 A1 439 364 0.829 72 164
    4 B1 706 652 0.923 72 165
    5 B2 1777 1684 0.947 72 166
    6 B2 439 408 0.929 72 167
ClF3 Chlorine trifluoride 1 A1 818 752 0.919 73 168
    2 A1 573 529 0.923 73 169
    3 A1 350 328 0.938 73 170
    4 B1 339 328 0.969 73 171
    5 B2 734 702 0.957 73 172
    6 B2 457 442 0.968 73 173
CCl2O Phosgene 1 A1 1907 1827 0.958 74 174
    2 A1 593 567 0.956 74 175
    3 A1 309 285 0.922 74 176
    4 B1 607 580 0.955 74 177
    5 B2 896 849 0.948 74 178
    6 B2 460 440 0.956 74 179
PCl3 Phosphorus trichloride 1 A1 531 504 0.948 75 180
    2 A1 266 252 0.948 75 181
    3 E 525 482 0.919 75 182
    4 E 193 198 1.028 75 183
CH4 Methane 1 A1 3059 2917 0.953 76 184
    2 E 1595 1534 0.962 76 185
    3 T2 3161 3019 0.955 76 186
    4 T2 1369 1306 0.954 76 187
CH2NH Methanimine 1 A' 3501 3263 0.932 77 188
    2 A' 3170 3024 0.954 77 189
    3 A' 3095 2914 0.942 77 190
    4 A' 1725 1638 0.949 77 191
    5 A' 1507 1452 0.963 77 192
    6 A' 1395 1344 0.964 77 193
    7 A' 1081 1058 0.979 77 194
    8 A" 1171 1127 0.962 77 195
    9 A" 1101 1061 0.964 77 196
NH2OH hydroxylamine 1 A' 3896 3650 0.937 78 197
    2 A' 3517 3294 0.937 78 198
    3 A' 1692 1605 0.949 78 199
    4 A' 1426 1353 0.949 78 200
    5 A' 1162 1115 0.960 78 201
    6 A' 974 895 0.919 78 202
    7 A" 3582 3359 0.938 78 203
    8 A" 1353 1295 0.957 78 204
    9 A" 422 386 0.915 78 205
CH2CO Ketene 1 A1 3243 3070 0.947 79 206
    2 A1 2243 2152 0.960 79 207
    3 A1 1455 1388 0.954 79 208
    4 A1 1188 1118 0.941 79 209
    5 B1 631 588 0.932 79 210
    6 B1 566 528 0.932 79 211
    7 B2 3318 3166 0.954 79 212
    8 B2 1024 977 0.954 79 213
    9 B2 455 433 0.952 79 214
HCOOH Formic acid 1 A' 3822 3570 0.934 80 215
    2 A' 3125 2943 0.942 80 216
    3 A' 1864 1770 0.950 80 217
    4 A' 1435 1387 0.966 80 218
    5 A' 1340 1229 0.917 80 219
    6 A' 1168 1105 0.946 80 220
    7 A' 646 625 0.968 80 221
    8 A" 1095 1033 0.944 80 222
    9 A" 672 638 0.949 80 223
HNO3 Nitric acid 1 A' 3801 3550 0.934 81 224
    2 A' 1813 1708 0.942 81 225
    3 A' 1414 1331 0.941 81 226
    4 A' 1379 1325 0.961 81 227
    5 A' 973 879 0.904 81 228
    6 A' 706 647 0.917 81 229
    7 A' 619 579 0.936 81 230
    8 A" 825 762 0.924 81 231
    9 A" 494 456 0.923 81 232
CH3F Methyl fluoride 1 A1 3051 2930 0.960 82 233
    2 A1 1525 1464 0.960 82 234
    3 A1 1072 1049 0.979 82 235
    4 E 3115 3006 0.965 82 236
    5 E 1545 1467 0.950 82 237
    6 E 1226 1182 0.964 82 238
CH2F2 Methane, difluoro- 1 A1 3123 2948 0.944 83 239
    2 A1 1588 1508 0.949 83 240
    3 A1 1156 1111 0.961 83 241
    4 A1 543 529 0.974 83 242
    5 A2 1308 1262 0.965 83 243
    6 B1 3176 3014 0.949 83 244
    7 B1 1218 1178 0.967 83 245
    8 B2 1496 1435 0.959 83 246
    9 B2 1148 1090 0.950 83 247
CHF3 Methane, trifluoro- 1 A1 3200 3036 0.949 84 248
    2 A1 1182 1117 0.945 84 249
    3 A1 719 700 0.973 84 250
    4 E 1444 1372 0.950 84 251
    5 E 1215 1152 0.948 84 252
    6 E 521 507 0.973 84 253
SiH3F monofluorosilane 1 A1 2291 2206 0.963 85 254
    2 A1 1005 990 0.985 85 255
    3 A1 889 872 0.981 85 256
    4 E 2293 2196 0.958 85 257
    6 E 998 956 0.958 85 258
    8 E 748 728 0.973 85 259
SiH3Cl chlorosilane 1 A1 2282 2201 0.964 86 260
    2 A1 957 949 0.992 86 261
    3 A1 557 551 0.989 86 262
    4 E 2292 2195 0.958 86 263
    5 E 981 954 0.972 86 264
    6 E 673 664 0.986 86 265
CH2Cl2 Methylene chloride 1 A1 3184 2999 0.942 87 266
    2 A1 1512 1467 0.970 87 267
    3 A1 742 717 0.967 87 268
    4 A1 291 282 0.968 87 269
    5 A2 1213 1153 0.950 87 270
    6 B1 3227 3040 0.942 87 271
    7 B1 926 898 0.970 87 272
    8 B2 1325 1268 0.957 87 273
    9 B2 806 758 0.940 87 274
SiH2Cl2 dichlorosilane 1 A1 2310 2224 0.963 88 275
    2 A1 965 954 0.988 88 276
    3 A1 537 527 0.981 88 277
    4 A1 188 188 1.001 88 278
    5 A2 725 710 0.979 88 279
    6 B1 2324 2237 0.963 88 280
    7 B1 605 602 0.995 88 281
    8 B2 885 876 0.990 88 282
    9 B2 601 590 0.982 88 283
CHCl3 Chloroform 1 A1 3244 3034 0.935 89 284
    2 A1 697 680 0.975 89 285
    3 A1 380 366 0.963 89 286
    4 E 1285 1220 0.949 89 287
    5 E 825 774 0.938 89 288
    6 E 270 260 0.964 89 289
SiHCl3 Trichlorosilane 1 A1 2347 2261 0.963 90 290
    2 A1 505 499 0.988 90 291
    3 A1 251 254 1.011 90 292
    4 E 814 811 0.996 90 293
    5 E 615 600 0.975 90 294
    6 E 175 176 1.007 90 295
C2H4 Ethylene 1 Ag 3196 3026 0.947 91 296
    2 Ag 1712 1623 0.948 91 297
    3 Ag 1391 1342 0.965 91 298
    4 Au 1029 1023 0.994 91 299
    5 B1u 3160 2989 0.946 91 300
    6 B1u 1494 1444 0.966 91 301
    7 B2g 960 940 0.979 91 302
    8 B2u 3255 3105 0.954 91 303
    9 B2u 819 826 1.008 91 304
    10 B3g 3221 3086 0.958 91 305
    11 B3g 1256 1217 0.969 91 306
    12 B3u 985 949 0.964 91 307
C4H2 Diacetylene 6 Πg 660 627 0.950 92 308
    7 Πg 540 482 0.892 92 309
    8 Πu 678 630 0.929 92 310
    9 Πu 240 231 0.962 92 311
N2H4 Hydrazine 1 A 3617 3398 0.939 93 312
    2 A 3539 3329 0.941 93 313
    3 A 1716 1642 0.957 93 314
    4 A 1362 1275 0.936 93 315
    5 A 1140 1076 0.944 93 316
    6 A 856 780 0.911 93 317
    7 A 441 377 0.855 93 318
    8 B 3623 3350 0.925 93 319
    9 B 3527 3314 0.940 93 320
    10 B 1702 1628 0.956 93 321
    11 B 1325 1275 0.962 93 322
    12 B 1016 966 0.951 93 323
CH3OH Methyl alcohol 1 A' 3910 3681 0.941 94 324
    2 A' 3146 3000 0.954 94 325
    3 A' 3050 2844 0.933 94 326
    4 A' 1548 1477 0.954 94 327
    5 A' 1509 1455 0.965 94 328
    6 A' 1399 1345 0.962 94 329
    7 A' 1106 1060 0.958 94 330
    8 A' 1081 1033 0.956 94 331
    9 A" 3089 2960 0.958 94 332
    10 A" 1538 1477 0.960 94 333
    11 A" 1205 1165 0.967 94 334
    12 A" 291 200 0.686 94 335
CHONH2 formamide 1 A' 3788 3564 0.941 95 336
    2 A' 3656 3439 0.941 95 337
    3 A' 3032 2854 0.941 95 338
    4 A' 1839 1754 0.954 95 339
    5 A' 1654 1577 0.954 95 340
    6 A' 1447 1390 0.961 95 341
    7 A' 1293 1258 0.973 95 342
    8 A' 1068 1046 0.979 95 343
    9 A' 572 581 1.016 95 344
    10 A" 1087 1021 0.939 95 345
    11 A" 635 603 0.949 95 346
    12 A" 103 289 2.797 95 347
CH3SH Methanethiol 1 A' 3165 3000 0.948 96 348
    2 A' 3100 2931 0.945 96 349
    3 A' 2733 2597 0.950 96 350
    4 A' 1527 1475 0.966 96 351
    5 A' 1389 1335 0.961 96 352
    6 A' 1119 1074 0.960 96 353
    7 A' 816 803 0.984 96 354
    8 A' 740 708 0.957 96 355
    9 A" 3169 3000 0.947 96 356
    10 A" 1512 1430 0.946 96 357
    11 A" 997 976 0.979 96 358
CH2CHF Ethene, fluoro- 1 A' 3290 3115 0.947 97 359
    2 A' 3253 3080 0.947 97 360
    3 A' 3207 3052 0.952 97 361
    4 A' 1745 1654 0.948 97 362
    5 A' 1436 1380 0.961 97 363
    6 A' 1346 1306 0.970 97 364
    7 A' 1196 1156 0.967 97 365
    8 A' 955 929 0.973 97 366
    9 A' 485 483 0.996 97 367
    10 A" 973 940 0.966 97 368
    11 A" 907 863 0.951 97 369
    12 A" 739 711 0.962 97 370
CH2CF2 Ethene, 1,1-difluoro- 1 A1 3252 3070 0.944 98 371
    2 A1 1824 1728 0.948 98 372
    3 A1 1444 1360 0.942 98 373
    4 A1 962 926 0.963 98 374
    5 A1 561 550 0.981 98 375
    6 A2 736 714 0.970 98 376
    7 B1 869 803 0.924 98 377
    8 B1 648 611 0.943 98 378
    9 B2 3323 3154 0.949 98 379
    10 B2 1363 1302 0.955 98 380
    11 B2 988 955 0.966 98 381
    12 B2 443 438 0.989 98 382
C2H3Cl Ethene, chloro- 1 A' 3273 3121 0.953 99 383
    2 A' 3256 3086 0.948 99 384
    3 A' 3195 3030 0.948 99 385
    4 A' 1702 1608 0.945 99 386
    5 A' 1431 1368 0.956 99 387
    6 A' 1324 1279 0.966 99 388
    7 A' 1059 1030 0.972 99 389
    8 A' 742 720 0.970 99 390
    9 A' 401 395 0.984 99 391
    10 A" 995 941 0.945 99 392
    11 A" 952 896 0.942 99 393
    12 A" 650 620 0.953 99 394
CH2CCl2 Ethene, 1,1-dichloro- 1 A1 3224 3035 0.941 100 395
    2 A1 1718 1627 0.947 100 396
    3 A1 1438 1400 0.974 100 397
    4 A1 624 603 0.967 100 398
    5 A1 304 299 0.985 100 399
    6 A2 724 686 0.948 100 400
    7 B1 942 875 0.928 100 401
    8 B1 485 460 0.949 100 402
    9 B2 3289 3130 0.952 100 403
    10 B2 1147 1095 0.955 100 404
    11 B2 828 800 0.966 100 405
    12 B2 382 372 0.974 100 406
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1 A1 3283 3077 0.937 101 407
    2 A1 1701 1587 0.933 101 408
    3 A1 1228 1179 0.960 101 409
    4 A1 742 711 0.958 101 410
    5 A1 171 173 1.013 101 411
    6 A2 934 876 0.938 101 412
    7 A2 428 406 0.949 101 413
    8 B1 741 697 0.941 101 414
    9 B2 3235 3072 0.950 101 415
    10 B2 1346 1303 0.968 101 416
    11 B2 885 857 0.968 101 417
    12 B2 586 571 0.974 101 418
CH3NH2 methyl amine 1 A' 3557 3361 0.945 102 419
    2 A' 3102 2961 0.954 102 420
    3 A' 3030 2820 0.931 102 421
    4 A' 1686 1623 0.962 102 422
    5 A' 1534 1473 0.960 102 423
    6 A' 1481 1430 0.965 102 424
    7 A' 1199 1130 0.943 102 425
    8 A' 1088 1044 0.960 102 426
    9 A' 854 780 0.913 102 427
    10 A" 3624 3427 0.946 102 428
    11 A" 3130 2985 0.954 102 429
    12 A" 1553 1485 0.956 102 430
    13 A" 1372 1335 0.973 102 431
    14 A" 984     102 432
    15 A" 290 268 0.924 102 433
CH3PH2 Methyl phosphine 1 A' 3158 3000 0.950 103 434
    2 A' 3089 2938 0.951 103 435
    3 A' 2425 2297 0.947 103 436
    4 A' 1509 1450 0.961 103 437
    5 A' 1353 1238 0.915 103 438
    6 A' 1153 1086 0.942 103 439
    7 A' 1014 977 0.964 103 440
    8 A' 756 740 0.979 103 441
    9 A' 704 677 0.962 103 442
    10 A" 3143 2992 0.952 103 443
    11 A" 2429 2312 0.952 103 444
    12 A" 1514 1450 0.958 103 445
    13 A" 1058 1017 0.962 103 446
    15 A" 245 207 0.846 103 447
CH3ONO Methyl nitrite 1 A' 3194 3037 0.951 104 448
    2 A' 3096 2950 0.953 104 449
    3 A' 1720 1613 0.938 104 450
    4 A' 1529 1454 0.951 104 451
    5 A' 1479 1408 0.952 104 452
    6 A' 1223 1239 1.013 104 453
    7 A' 1071 991 0.926 104 454
    8 A' 901 838 0.930 104 455
    9 A' 749 627 0.837 104 456
    10 A' 378 346 0.916 104 457
    11 A" 3157 2991 0.947 104 458
    12 A" 1523 1438 0.945 104 459
    13 A" 1190 1143 0.960 104 460
    14 A" 360     104 461
    15 A" 230 186 0.808 104 462
C2H4S Thiirane 1 A1 3181 3014 0.947 105 463
    2 A1 1527 1457 0.954 105 464
    5 A1 664 627 0.945 105 465
    11 B1 843 824 0.978 105 466
    12 B2 3174 3013 0.949 105 467
    14 B2 1094 1051 0.961 105 468
C2H6 Ethane 1 A1g 3067 2954 0.963 106 469
    2 A1g 1455 1388 0.954 106 470
    3 A1g 1028 995 0.968 106 471
    4 A1u 304 289 0.952 106 472
    5 A2u 3065 2896 0.945 106 473
    6 A2u 1431 1379 0.964 106 474
    7 Eg 3108 2969 0.955 106 475
    8 Eg 1537 1468 0.955 106 476
    9 Eg 1248 1190 0.954 106 477
    10 Eu 3129 2985 0.954 106 478
    11 Eu 1535 1469 0.957 106 479
    12 Eu 834 822 0.986 106 480
CH3CH2OH Ethanol 1 A' 3904 3653 0.936 107 481
    2 A' 3133 2984 0.952 107 482
    3 A' 3072 2939 0.957 107 483
    4 A' 3036 2900 0.955 107 484
    5 A' 1562 1490 0.954 107 485
    6 A' 1533 1464 0.955 107 486
    7 A' 1489 1412 0.948 107 487
    8 A' 1428 1371 0.960 107 488
    9 A' 1299 1256 0.967 107 489
    10 A' 1139 1091 0.958 107 490
    11 A' 1068 1028 0.962 107 491
    12 A' 923 888 0.962 107 492
    13 A' 422 417 0.987 107 493
    14 A" 3138 2991 0.953 107 494
    15 A" 3056 2910 0.952 107 495
    16 A" 1517 1446 0.953 107 496
    17 A" 1333 1275 0.956 107 497
    18 A" 1209 1161 0.960 107 498
    19 A" 829 812 0.980 107 499
    20 A" 281 251 0.892 107 500
    21 A" 236 200 0.848 107 501
CH3OCH3 Dimethyl ether 1 A1 3146 2996 0.952 108 502
    2 A1 3026 2817 0.931 108 503
    3 A1 1547 1464 0.946 108 504
    4 A1 1517 1452 0.957 108 505
    5 A1 1298 1244 0.959 108 506
    6 A1 979 928 0.948 108 507
    7 A1 425 418 0.983 108 508
    8 A2 3057 2952 0.966 108 509
    9 A2 1521 1464 0.962 108 510
    10 A2 1190 1150 0.966 108 511
    11 A2 190 203 1.067 108 512
    12 B1 3052 2925 0.958 108 513
    13 B1 1533 1464 0.955 108 514
    14 B1 1225 1179 0.962 108 515
    15 B1 252 242 0.959 108 516
    16 B2 3143 2996 0.953 108 517
    17 B2 3017 2817 0.934 108 518
    18 B2 1529 1464 0.957 108 519
    19 B2 1482 1452 0.979 108 520
    20 B2 1241 1227 0.989 108 521
    21 B2 1148 1102 0.960 108 522

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.

40 400 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 350 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 300 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 250 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 200 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 150 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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