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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
PN Phosphorus mononitride 1 Σ 1395 1323 0.948 12 12
P2 Phosphorus diatomic 1 Σg 818 775 0.948 13 13
OH Hydroxyl radical 1 Σ 3784 3570 0.943 14 14
LiO lithium oxide 1 Σ 820 799 0.974 15 15
BeO beryllium oxide 1 Σ 1582 1435 0.907 16 16
CO Carbon monoxide 1 Σ 2243 2143 0.955 17 17
NaO sodium monoxide 1 Σ 484     18 18
SiO Silicon monoxide 1 Σ 1280 1230 0.961 19 19
HS Mercapto radical 1 Σ 2725 2599 0.954 20 20
CS carbon monosulfide 1 Σ 1336 1272 0.952 21 21
SO Sulfur monoxide 1 Σ 1188 1138 0.958 22 22
SiS silicon monosulfide 1 Σ 774 744 0.962 23 23
HF Hydrogen fluoride 1 Σ 4184 3961 0.947 24 24
LiF lithium fluoride 1 Σ 912 896 0.983 25 25
CF Fluoromethylidyne 1 Σ 1350 1286 0.953 26 26
F2 Fluorine diatomic 1 Σg 1018 894 0.878 27 27
NaF sodium fluoride 1 Σ 526 529 1.004 28 28
AlF Aluminum monofluoride 1 Σ 795 793 0.997 29 29
SF Monosulfur monofluoride 1 Σ 858 829 0.966 30 30
HCl Hydrogen chloride 1 Σ 3027 2886 0.954 31 31
LiCl lithium chloride 1 Σ 647 634 0.980 32 32
ClF Chlorine monofluoride 1 Σ 815 773 0.949 33 33
NaCl Sodium Chloride 1 Σ 353 361 1.023 34 34
AlCl Aluminum monochloride 1 Σ 482 478 0.990 35 35
SCl sulfur monochloride 1 Σ 581 577 0.993 36 36
Cl2 Chlorine diatomic 1 Σg 567 554 0.978 37 37
BeH2 beryllium dihydride 2 Σu 2201 2159 0.981 38 38
    3 Πu 666 698 1.048 38 39
SiH2 silicon dihydride 1 A1 2083 1996 0.958 39 40
    2 A1 1038 999 0.962 39 41
    3 B2 2080 1993 0.958 39 42
HCN Hydrogen cyanide 1 Σ 3495 3312 0.948 40 43
    2 Σ 2198 2089 0.950 40 44
    3 Π 728 712 0.978 40 45
HNC hydrogen isocyanide 1 Σ 3875 3653 0.943 41 46
    2 Σ 2128 2029 0.953 41 47
    3 Π 483 477 0.988 41 48
HCP HCP 1 Σ 3411 3217 0.943 42 49
    2 Σ 1340 1278 0.954 42 50
    3 Π 702 674 0.960 42 51
H2O Water 1 A1 3881 3657 0.942 43 52
    2 A1 1655 1595 0.964 43 53
    3 B2 3982 3756 0.943 43 54
HO2 Hydroperoxy radical 1 A' 3719 3436 0.924 44 55
    2 A' 1464 1392 0.951 44 56
    3 A' 1175 1098 0.934 44 57
CO2 Carbon dioxide 1 Σg 1402 1333 0.951 45 58
    2 Σu 2438 2349 0.964 45 59
    3 Πu 697 667 0.957 45 60
N2O Nitrous oxide 1 Σ 2385 2224 0.933 46 61
    2 Σ 1336 1285 0.962 46 62
    3 Π 631 589 0.934 46 63
H2S Hydrogen sulfide 1 A1 2746 2615 0.952 47 64
    2 A1 1238 1183 0.956 47 65
    3 B2 2755 2626 0.953 47 66
HBS hydrogen boron sulfide 1 Σ 2851 2736 0.959 48 67
    2 Σ 1211 1172 0.968 48 68
OCS Carbonyl sulfide 1 Σ 2152 2062 0.958 49 69
    2 Σ 883 859 0.973 49 70
    3 Π 542 520 0.959 49 71
SO2 Sulfur dioxide 1 A1 1213 1151 0.949 50 72
    2 A1 531 518 0.974 50 73
    3 B2 1406 1362 0.969 50 74
HOF Hypofluorous acid 1 A' 3819 3578 0.937 51 75
    2 A' 1433 1362 0.951 51 76
    3 A' 994 893 0.899 51 77
CF2 Difluoromethylene 1 A1 1285 1225 0.953 52 78
    2 A1 692 667 0.964 52 79
    3 B2 1180 1114 0.944 52 80
FNO Nitrosyl fluoride 1 A' 1928 1844 0.956 53 81
    2 A' 819 766 0.935 53 82
    3 A' 574 520 0.906 53 83
F2O Difluorine monoxide 1 A1 1020 928 0.910 54 84
    2 A1 500 461 0.922 54 85
    3 B2 961 831 0.864 54 86
HOCl hypochlorous acid 1 A' 3859 3609 0.935 55 87
    2 A' 1288 1239 0.962 55 88
    3 A' 773 724 0.938 55 89
ClCN chlorocyanogen 1 Σ 2342 2216 0.946 56 90
    2 Σ 758 744 0.981 56 91
    3 Π 394 378 0.958 56 92
ClNO Nitrosyl chloride 1 A' 1884 1800 0.955 57 93
    2 A' 635 596 0.938 57 94
    3 A' 359 332 0.925 57 95
OClO Chlorine dioxide 1 A1 993 946 0.952 58 96
    2 A1 462 448 0.968 58 97
    3 B2 1151 1110 0.965 58 98
BH3 boron trihydride 2 A2" 1169 1148 0.982 59 99
    3 E' 2728 2602 0.954 59 100
    4 E' 1235 1197 0.969 59 101
AlH3 aluminum trihydride 1 A1' 1944 1900 0.977 60 102
    2 A2" 735 698 0.950 60 103
    3 E' 1942 1883 0.969 60 104
    4 E' 774 783 1.012 60 105
C2H2 Acetylene 1 Σg 3567 3374 0.946 61 106
    2 Σg 2060 1974 0.958 61 107
    3 Σu 3399 3289 0.968 61 108
    4 Πg 673 612 0.910 61 109
    5 Πu 773 730 0.944 61 110
SiH3 Silyl radical 1 A1 2225 2136 0.960 62 111
    2 A1 766 728 0.950 62 112
    3 E 2260 2185 0.967 62 113
    4 E 943 922 0.978 62 114
NH3 Ammonia 1 A1 3532 3337 0.945 63 115
    2 A1 1056 950 0.900 63 116
    3 E 3642 3444 0.946 63 117
    4 E 1686 1627 0.965 63 118
PH3 Phosphine 1 A1 2441 2323 0.952 64 119
    2 A1 1046 992 0.948 64 120
    3 E 2447 2328 0.951 64 121
    4 E 1179 1118 0.948 64 122
H2CO Formaldehyde 1 A1 2981 2782 0.933 65 123
    2 A1 1833 1746 0.952 65 124
    3 A1 1559 1500 0.962 65 125
    4 B1 1215 1167 0.960 65 126
    5 B2 3013 2843 0.943 65 127
    6 B2 1281 1249 0.975 65 128
H2O2 Hydrogen peroxide 1 A 3850 3599 0.935 66 129
    2 A 1461 1402 0.960 66 130
    3 A 970 877 0.904 66 131
    4 A 398 371 0.932 66 132
    5 B 3849 3608 0.937 66 133
    6 B 1351 1266 0.937 66 134
H2CS Thioformaldehyde 1 A1 3149 2971 0.943 67 135
    2 A1 1522 1456 0.957 67 136
    3 A1 1107 1059 0.957 67 137
    4 B1 1044 990 0.948 67 138
    5 B2 3190 3025 0.948 67 139
    6 B2 1002 991 0.989 67 140
CF2O Carbonic difluoride 1 A1 2021 1928 0.954 68 141
    2 A1 1008 965 0.957 68 142
    3 A1 597 584 0.979 68 143
    4 B1 809 774 0.957 68 144
    5 B2 1308 1249 0.955 68 145
    6 B2 634 626 0.987 68 146
BF3 Borane, trifluoro- 1 A1' 911 888 0.975 69 147
    2 A2" 711 691 0.973 69 148
    3 E' 1502 1449 0.965 69 149
    4 E' 487 480 0.987 69 150
NF3 Nitrogen trifluoride 1 A1 1098 1032 0.940 70 151
    2 A1 689 647 0.939 70 152
    3 E 1004 907 0.903 70 153
    4 E 526 492 0.935 70 154
AlF3 Aluminum trifluoride 1 A1' 707 690 0.976 71 155
    2 A2" 313 297 0.948 71 156
    3 E' 973 935 0.961 71 157
    4 E' 229 263 1.150 71 158
PF3 Phosphorus trifluoride 1 A1 921 892 0.969 72 159
    2 A1 495 487 0.985 72 160
    3 E 886 860 0.971 72 161
    4 E 354 344 0.970 72 162
ClNO2 Nitryl chloride 1 A1 1375 1267 0.922 73 163
    2 A1 842 793 0.941 73 164
    3 A1 439 364 0.829 73 165
    4 B1 706 652 0.923 73 166
    5 B2 1777 1684 0.947 73 167
    6 B2 439 408 0.929 73 168
ClF3 Chlorine trifluoride 1 A1 818 752 0.919 74 169
    2 A1 573 529 0.923 74 170
    3 A1 350 328 0.938 74 171
    4 B1 339 328 0.969 74 172
    5 B2 734 702 0.957 74 173
    6 B2 457 442 0.968 74 174
CCl2O Phosgene 1 A1 1907 1827 0.958 75 175
    2 A1 593 567 0.956 75 176
    3 A1 309 285 0.922 75 177
    4 B1 607 580 0.955 75 178
    5 B2 896 849 0.948 75 179
    6 B2 460 440 0.956 75 180
PCl3 Phosphorus trichloride 1 A1 531 504 0.948 76 181
    2 A1 266 252 0.948 76 182
    3 E 525 482 0.919 76 183
    4 E 193 198 1.028 76 184
CH4 Methane 1 A1 3059 2917 0.953 77 185
    2 E 1595 1534 0.962 77 186
    3 T2 3161 3019 0.955 77 187
    4 T2 1369 1306 0.954 77 188
CH2NH Methanimine 1 A' 3501 3263 0.932 78 189
    2 A' 3170 3024 0.954 78 190
    3 A' 3095 2914 0.942 78 191
    4 A' 1725 1638 0.949 78 192
    5 A' 1507 1452 0.963 78 193
    6 A' 1395 1344 0.964 78 194
    7 A' 1081 1058 0.979 78 195
    8 A" 1171 1127 0.962 78 196
    9 A" 1101 1061 0.964 78 197
NH2OH hydroxylamine 1 A' 3896 3650 0.937 79 198
    2 A' 3519 3294 0.936 79 199
    3 A' 1691 1605 0.949 79 200
    4 A' 1426 1353 0.949 79 201
    5 A' 1161 1115 0.961 79 202
    6 A' 973 895 0.920 79 203
    7 A" 3584 3359 0.937 79 204
    8 A" 1352 1295 0.957 79 205
    9 A" 422 386 0.915 79 206
CH2CO Ketene 1 A1 3243 3070 0.947 80 207
    2 A1 2243 2152 0.960 80 208
    3 A1 1455 1388 0.954 80 209
    4 A1 1188 1118 0.941 80 210
    5 B1 631 588 0.932 80 211
    6 B1 566 528 0.932 80 212
    7 B2 3318 3166 0.954 80 213
    8 B2 1024 977 0.954 80 214
    9 B2 455 433 0.952 80 215
HCOOH Formic acid 1 A' 3822 3570 0.934 81 216
    2 A' 3125 2943 0.942 81 217
    3 A' 1864 1770 0.950 81 218
    4 A' 1435 1387 0.966 81 219
    5 A' 1340 1229 0.917 81 220
    6 A' 1168 1105 0.946 81 221
    7 A' 646 625 0.968 81 222
    8 A" 1095 1033 0.944 81 223
    9 A" 672 638 0.949 81 224
HNO3 Nitric acid 1 A' 3801 3550 0.934 82 225
    2 A' 1813 1708 0.942 82 226
    3 A' 1414 1331 0.941 82 227
    4 A' 1379 1325 0.961 82 228
    5 A' 972 879 0.905 82 229
    6 A' 705 647 0.918 82 230
    7 A' 618 579 0.937 82 231
    8 A" 825 762 0.924 82 232
    9 A" 494 456 0.923 82 233
CH3F Methyl fluoride 1 A1 3051 2930 0.960 83 234
    2 A1 1525 1464 0.960 83 235
    3 A1 1072 1049 0.979 83 236
    4 E 3115 3006 0.965 83 237
    5 E 1545 1467 0.950 83 238
    6 E 1226 1182 0.964 83 239
CH2F2 Methane, difluoro- 1 A1 3117 2948 0.946 84 240
    2 A1 1590 1508 0.948 84 241
    3 A1 1157 1111 0.960 84 242
    4 A1 544 529 0.972 84 243
    5 A2 1308 1262 0.964 84 244
    6 B1 3168 3014 0.951 84 245
    7 B1 1219 1178 0.967 84 246
    8 B2 1498 1435 0.958 84 247
    9 B2 1150 1090 0.948 84 248
CHF3 Methane, trifluoro- 1 A1 3199 3036 0.949 85 249
    2 A1 1182 1117 0.945 85 250
    3 A1 719 700 0.973 85 251
    4 E 1444 1372 0.950 85 252
    5 E 1215 1152 0.948 85 253
    6 E 521 507 0.973 85 254
SiH3F monofluorosilane 1 A1 2290 2206 0.963 86 255
    2 A1 1005 990 0.985 86 256
    3 A1 889 872 0.981 86 257
    4 E 2292 2196 0.958 86 258
    5 E 998 956 0.958 86 259
    6 E 748 728 0.973 86 260
SiH3Cl chlorosilane 1 A1 2282 2201 0.964 87 261
    2 A1 957 949 0.992 87 262
    3 A1 557 551 0.989 87 263
    4 E 2292 2195 0.958 87 264
    5 E 981 954 0.972 87 265
    6 E 673 664 0.986 87 266
CH2Cl2 Methylene chloride 1 A1 3184 2999 0.942 88 267
    2 A1 1512 1467 0.970 88 268
    3 A1 742 717 0.967 88 269
    4 A1 291 282 0.968 88 270
    5 A2 1213 1153 0.950 88 271
    6 B1 3227 3040 0.942 88 272
    7 B1 926 898 0.970 88 273
    8 B2 1325 1268 0.957 88 274
    9 B2 806 758 0.940 88 275
SiH2Cl2 dichlorosilane 1 A1 2310 2224 0.963 89 276
    2 A1 965 954 0.988 89 277
    3 A1 537 527 0.981 89 278
    4 A1 188 188 1.001 89 279
    5 A2 725 710 0.979 89 280
    6 B1 2324 2237 0.963 89 281
    7 B1 605 602 0.995 89 282
    8 B2 885 876 0.990 89 283
    9 B2 601 590 0.982 89 284
CHCl3 Chloroform 1 A1 3244 3034 0.935 90 285
    2 A1 697 680 0.975 90 286
    3 A1 380 366 0.963 90 287
    4 E 1285 1220 0.949 90 288
    5 E 825 774 0.938 90 289
    6 E 270 260 0.964 90 290
SiHCl3 Trichlorosilane 1 A1 2347 2261 0.963 91 291
    2 A1 505 499 0.988 91 292
    3 A1 251 254 1.011 91 293
    4 E 814 811 0.996 91 294
    5 E 615 600 0.975 91 295
    6 E 175 176 1.007 91 296
C2H4 Ethylene 1 Ag 3196 3026 0.947 92 297
    2 Ag 1712 1623 0.948 92 298
    3 Ag 1391 1342 0.965 92 299
    4 Au 1029 1023 0.994 92 300
    5 B1u 3160 2989 0.946 92 301
    6 B1u 1494 1444 0.966 92 302
    7 B2g 960 940 0.979 92 303
    8 B2u 3255 3105 0.954 92 304
    9 B2u 819 826 1.008 92 305
    10 B3g 3221 3086 0.958 92 306
    11 B3g 1256 1217 0.969 92 307
    12 B3u 985 949 0.964 92 308
C4H2 Diacetylene 6 Πg 660 627 0.950 93 309
    7 Πg 540 482 0.892 93 310
    8 Πu 678 630 0.929 93 311
    9 Πu 240 231 0.962 93 312
N2H4 Hydrazine 1 A 3617 3398 0.939 94 313
    2 A 3539 3329 0.941 94 314
    3 A 1716 1642 0.957 94 315
    4 A 1362 1275 0.936 94 316
    5 A 1140 1076 0.944 94 317
    6 A 856 780 0.911 94 318
    7 A 441 377 0.855 94 319
    8 B 3623 3350 0.925 94 320
    9 B 3527 3314 0.940 94 321
    10 B 1702 1628 0.956 94 322
    11 B 1325 1275 0.962 94 323
    12 B 1016 966 0.951 94 324
CH3OH Methyl alcohol 1 A' 3910 3681 0.941 95 325
    2 A' 3146 3000 0.954 95 326
    3 A' 3050 2844 0.933 95 327
    4 A' 1548 1477 0.954 95 328
    5 A' 1509 1455 0.965 95 329
    6 A' 1399 1345 0.962 95 330
    7 A' 1106 1060 0.958 95 331
    8 A' 1081 1033 0.956 95 332
    9 A" 3089 2960 0.958 95 333
    10 A" 1538 1477 0.960 95 334
    11 A" 1205 1165 0.967 95 335
    12 A" 291 200 0.686 95 336
CHONH2 formamide 1 A' 3788 3564 0.941 96 337
    2 A' 3656 3439 0.941 96 338
    3 A' 3032 2854 0.941 96 339
    4 A' 1839 1754 0.954 96 340
    5 A' 1654 1577 0.954 96 341
    6 A' 1447 1390 0.961 96 342
    7 A' 1293 1258 0.973 96 343
    8 A' 1068 1046 0.979 96 344
    9 A' 572 581 1.016 96 345
    10 A" 1087 1021 0.939 96 346
    11 A" 635 603 0.949 96 347
    12 A" 103 289 2.797 96 348
CH3SH Methanethiol 1 A' 3165 3000 0.948 97 349
    2 A' 3100 2931 0.945 97 350
    3 A' 2733 2597 0.950 97 351
    4 A' 1527 1475 0.966 97 352
    5 A' 1389 1335 0.961 97 353
    6 A' 1119 1074 0.960 97 354
    7 A' 816 803 0.984 97 355
    8 A' 740 708 0.957 97 356
    9 A" 3169 3000 0.947 97 357
    10 A" 1512 1430 0.946 97 358
    11 A" 997 976 0.979 97 359
CH2CHF Ethene, fluoro- 1 A' 3288 3115 0.947 98 360
    2 A' 3251 3080 0.947 98 361
    3 A' 3205 3052 0.952 98 362
    4 A' 1745 1654 0.948 98 363
    5 A' 1437 1380 0.960 98 364
    6 A' 1346 1306 0.970 98 365
    7 A' 1196 1156 0.966 98 366
    8 A' 955 929 0.973 98 367
    9 A' 485 483 0.996 98 368
    10 A" 974 940 0.965 98 369
    11 A" 909 863 0.950 98 370
    12 A" 739 711 0.962 98 371
CH2CF2 Ethene, 1,1-difluoro- 1 A1 3252 3070 0.944 99 372
    2 A1 1824 1728 0.948 99 373
    3 A1 1444 1360 0.942 99 374
    4 A1 962 926 0.963 99 375
    5 A1 561 550 0.981 99 376
    6 A2 736 714 0.970 99 377
    7 B1 869 803 0.924 99 378
    8 B1 648 611 0.943 99 379
    9 B2 3323 3154 0.949 99 380
    10 B2 1363 1302 0.955 99 381
    11 B2 988 955 0.966 99 382
    12 B2 443 438 0.989 99 383
C2H3Cl Ethene, chloro- 1 A' 3273 3121 0.953 100 384
    2 A' 3256 3086 0.948 100 385
    3 A' 3195 3030 0.948 100 386
    4 A' 1702 1608 0.945 100 387
    5 A' 1431 1368 0.956 100 388
    6 A' 1324 1279 0.966 100 389
    7 A' 1059 1030 0.972 100 390
    8 A' 742 720 0.970 100 391
    9 A' 401 395 0.984 100 392
    10 A" 995 941 0.945 100 393
    11 A" 952 896 0.942 100 394
    12 A" 650 620 0.953 100 395
CH2CCl2 Ethene, 1,1-dichloro- 1 A1 3224 3035 0.941 101 396
    2 A1 1718 1627 0.947 101 397
    3 A1 1438 1400 0.974 101 398
    4 A1 624 603 0.967 101 399
    5 A1 304 299 0.985 101 400
    6 A2 724 686 0.948 101 401
    7 B1 942 875 0.928 101 402
    8 B1 485 460 0.949 101 403
    9 B2 3289 3130 0.952 101 404
    10 B2 1147 1095 0.955 101 405
    11 B2 828 800 0.966 101 406
    12 B2 382 372 0.974 101 407
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1 A1 3283 3077 0.937 102 408
    2 A1 1701 1587 0.933 102 409
    3 A1 1228 1179 0.960 102 410
    4 A1 742 711 0.958 102 411
    5 A1 171 173 1.013 102 412
    6 A2 934 876 0.938 102 413
    7 A2 428 406 0.949 102 414
    8 B1 741 697 0.941 102 415
    9 B2 3235 3072 0.950 102 416
    10 B2 1346 1303 0.968 102 417
    11 B2 885 857 0.968 102 418
    12 B2 586 571 0.974 102 419
CH3NH2 methyl amine 1 A' 3557 3361 0.945 103 420
    2 A' 3102 2961 0.954 103 421
    3 A' 3030 2820 0.931 103 422
    4 A' 1686 1623 0.962 103 423
    5 A' 1534 1473 0.960 103 424
    6 A' 1481 1430 0.965 103 425
    7 A' 1199 1130 0.942 103 426
    8 A' 1088 1044 0.959 103 427
    9 A' 855 780 0.912 103 428
    10 A" 3623 3427 0.946 103 429
    11 A" 3129 2985 0.954 103 430
    12 A" 1553 1485 0.956 103 431
    13 A" 1372 1335 0.973 103 432
    14 A" 984     103 433
    15 A" 291 268 0.922 103 434
CH3PH2 Methyl phosphine 1 A' 3158 3000 0.950 104 435
    2 A' 3089 2938 0.951 104 436
    3 A' 2425 2297 0.947 104 437
    4 A' 1509 1450 0.961 104 438
    5 A' 1353 1238 0.915 104 439
    6 A' 1153 1086 0.942 104 440
    7 A' 1014 977 0.964 104 441
    8 A' 756 740 0.979 104 442
    9 A' 704 677 0.962 104 443
    10 A" 3143 2992 0.952 104 444
    11 A" 2429 2312 0.952 104 445
    12 A" 1514 1450 0.958 104 446
    13 A" 1058 1017 0.962 104 447
    15 A" 245 207 0.846 104 448
CH3ONO Methyl nitrite 1 A' 3194 3037 0.951 105 449
    2 A' 3096 2950 0.953 105 450
    3 A' 1720 1613 0.938 105 451
    4 A' 1529 1454 0.951 105 452
    5 A' 1479 1408 0.952 105 453
    6 A' 1223 1239 1.013 105 454
    7 A' 1071 991 0.926 105 455
    8 A' 901 838 0.930 105 456
    9 A' 749 627 0.837 105 457
    10 A' 378 346 0.916 105 458
    11 A" 3157 2991 0.947 105 459
    12 A" 1523 1438 0.945 105 460
    13 A" 1190 1143 0.960 105 461
    14 A" 360     105 462
    15 A" 230 186 0.808 105 463
C2H4S Thiirane 1 A1 3181 3014 0.947 106 464
    2 A1 1527 1457 0.954 106 465
    5 A1 664 627 0.945 106 466
    11 B1 843 824 0.978 106 467
    12 B2 3174 3013 0.949 106 468
    14 B2 1094 1051 0.961 106 469
C2H6 Ethane 1 A1g 3067 2954 0.963 107 470
    2 A1g 1455 1388 0.954 107 471
    3 A1g 1028 995 0.968 107 472
    4 A1u 304 289 0.952 107 473
    5 A2u 3065 2896 0.945 107 474
    6 A2u 1431 1379 0.964 107 475
    7 Eg 3108 2969 0.955 107 476
    8 Eg 1537 1468 0.955 107 477
    9 Eg 1248 1190 0.954 107 478
    10 Eu 3129 2985 0.954 107 479
    11 Eu 1535 1469 0.957 107 480
    12 Eu 834 822 0.986 107 481
CH3CH2OH Ethanol 1 A' 3904 3653 0.936 108 482
    2 A' 3133 2984 0.952 108 483
    3 A' 3072 2939 0.957 108 484
    4 A' 3036 2900 0.955 108 485
    5 A' 1562 1490 0.954 108 486
    6 A' 1533 1464 0.955 108 487
    7 A' 1489 1412 0.948 108 488
    8 A' 1428 1371 0.960 108 489
    9 A' 1299 1256 0.967 108 490
    10 A' 1139 1091 0.958 108 491
    11 A' 1068 1028 0.962 108 492
    12 A' 923 888 0.962 108 493
    13 A' 422 417 0.987 108 494
    14 A" 3138 2991 0.953 108 495
    15 A" 3056 2910 0.952 108 496
    16 A" 1517 1446 0.953 108 497
    17 A" 1333 1275 0.956 108 498
    18 A" 1209 1161 0.960 108 499
    19 A" 829 812 0.980 108 500
    20 A" 281 251 0.892 108 501
    21 A" 236 200 0.848 108 502
CH3OCH3 Dimethyl ether 1 A1 3146 2996 0.952 109 503
    2 A1 3026 2817 0.931 109 504
    3 A1 1547 1464 0.946 109 505
    4 A1 1517 1452 0.957 109 506
    5 A1 1298 1244 0.959 109 507
    6 A1 979 928 0.948 109 508
    7 A1 425 418 0.983 109 509
    8 A2 3057 2952 0.966 109 510
    9 A2 1521 1464 0.962 109 511
    10 A2 1190 1150 0.966 109 512
    11 A2 190 203 1.067 109 513
    12 B1 3052 2925 0.958 109 514
    13 B1 1533 1464 0.955 109 515
    14 B1 1225 1179 0.962 109 516
    15 B1 252 242 0.959 109 517
    16 B2 3143 2996 0.953 109 518
    17 B2 3017 2817 0.934 109 519
    18 B2 1529 1464 0.957 109 520
    19 B2 1482 1452 0.979 109 521
    20 B2 1241 1227 0.989 109 522
    21 B2 1148 1102 0.960 109 523

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.

40 450 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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