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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.953 ± 0.033 117 358 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4518 4161 0.921 1 1
LiH Lithium Hydride 1 Σ 1416 1360 0.961 2 2
Li2 Lithium diatomic 1 Σg 341 346 1.017 3 3
NaH sodium hydride 1 Σ 1162 1133 0.975 4 4
Na2 Sodium diatomic 1 Σg 155 158 1.014 5 5
BeH beryllium monohydride 1 Σ 2099 1987 0.946 6 6
MgH magnesium monohydride 1 Σ 1551 1432 0.923 7 7
BH Boron monohydride 1 Σ 2430 2269 0.934 8 8
AlH aluminum monohydride 1 Σ 1704 1625 0.954 9 9
CH Methylidyne 1 Σ 2944 2733 0.928 10 10
    1 Σ 3205     10 11
C2 Carbon diatomic 1 Σg 1876 1827 0.974 11 12
SiH Silylidyne 1 Σ 2091 1971 0.943 12 13
NH Imidogen 1 Σ 3394 3126 0.921 13 14
CN Cyano radical 1 Σ 2896 2042 0.705 14 15
N2 Nitrogen diatomic 1 Σg 2188 2330 1.065 15 16
    1 Σg 1727 1733 1.004 15 17
SiN Silicon nitride 1 Σ 1512 1138 0.753 16 18
PH phosphorus monohydride 1 Σ 2427 2276 0.938 17 19
    1 Σ 2447 2319 0.948 17 20
CP Carbon monophosphide 1 Σ 1271 1226 0.964 18 21
PN Phosphorus mononitride 1 Σ 1179 1323 1.122 19 22
P2 Phosphorus diatomic 1 Σg 726 775 1.068 20 23
OH Hydroxyl radical 1 Σ 3794 3570 0.941 21 24
LiO lithium oxide 1 Σ 791 799 1.011 22 25
BeO beryllium oxide 1 Σ 1391 1435 1.031 23 26
BO boron monoxide 1 Σ 1899 1862 0.981 24 27
CO Carbon monoxide 1 Σ 2110 2143 1.016 25 28
    1 Σ 2525     25 29
NaO sodium monoxide 1 Σ 474     26 30
MgO magnesium oxide 1 Σ 1009 775 0.768 27 31
SiO Silicon monoxide 1 Σ 1177 1230 1.044 28 32
HS Mercapto radical 1 Σ 2761 2599 0.942 29 33
BeS beryllium sulfide 1 Σ 990 986 0.996 30 34
BS boron sulfide 1 Σ 1207 1167 0.967 31 35
CS carbon monosulfide 1 Σ 1296 1272 0.981 32 36
SO Sulfur monoxide 1 Σ 1135 1138 1.002 33 37
    1 Σ 1012 1054 1.041 33 38
MgS magnesium sulfide 1 Σ 556 523 0.941 34 39
AlS Aluminum sulfide 1 Σ 701 610 0.871 35 40
SiS silicon monosulfide 1 Σ 744 744 1.000 36 41
S2 Sulfur diatomic 1 Σg 711 720 1.013 37 42
HF Hydrogen fluoride 1 Σ 4125 3961 0.960 38 43
LiF lithium fluoride 1 Σ 876 896 1.023 39 44
BeF Beryllium monofluoride 1 Σ 1231     40 45
CF Fluoromethylidyne 1 Σ 1317 1286 0.977 41 46
NF nitrogen fluoride 1 Σ 1160 1123 0.968 42 47
F2 Fluorine diatomic 1 Σg 1003 894 0.891 43 48
NaF sodium fluoride 1 Σ 525 529 1.007 44 49
AlF Aluminum monofluoride 1 Σ 769 793 1.031 45 50
SiF silicon monofluoride 1 Σ 830 848 1.021 46 51
SF Monosulfur monofluoride 1 Σ 839 829 0.988 47 52
HCl Hydrogen chloride 1 Σ 3044 2886 0.948 48 53
LiCl lithium chloride 1 Σ 628 634 1.010 49 54
BeCl beryllium monochloride 1 Σ 838 847 1.011 50 55
BCl boron monochloride 1 Σ 851 829 0.974 51 56
CCl carbon monochloride 1 Σ 894 866 0.969 52 57
ClO Monochlorine monoxide 1 Σ 846 843 0.995 53 58
ClF Chlorine monofluoride 1 Σ 799 773 0.967 54 59
NaCl Sodium Chloride 1 Σ 347 361 1.041 55 60
AlCl Aluminum monochloride 1 Σ 474 478 1.009 56 61
SiCl Clorosilylidyne 1 Σ 531 531 1.001 57 62
SCl sulfur monochloride 1 Σ 585 577 0.986 58 63
Cl2 Chlorine diatomic 1 Σg 573 554 0.967 59 64
BeH2 beryllium dihydride 2 Σu 2266 2159 0.953 60 65
    3 Πu 718 698 0.972 60 66
MgH2 magnesium dihydride 2 Σu 1657 1572 0.949 61 67
    3 Πu 447 440 0.983 61 68
BH2 boron dihydride 2 A1 1038 954 0.918 62 69
AlH2 aluminum dihydride 1 A1 1898 1770 0.933 63 70
    2 A1 784 760 0.969 63 71
    3 B2 1926 1807 0.938 63 72
SiH2 silicon dihydride 1 A1 2115 1996 0.944 64 73
    2 A1 1042 999 0.958 64 74
    3 B2 2114 1993 0.943 64 75
NH2 Amino radical 1 A1 3442 3219 0.935 65 76
    2 A1 1541 1497 0.972 65 77
    3 B2 3547 3301 0.931 65 78
HCN Hydrogen cyanide 1 Σ 3466 3312 0.955 66 79
    2 Σ 2021 2089 1.033 66 80
    3 Π 718 712 0.992 66 81
HNC hydrogen isocyanide 1 Σ 3819 3653 0.956 67 82
    2 Σ 2018 2029 1.006 67 83
    3 Π 484 477 0.986 67 84
HCP Phosphaethyne 1 Σ 3353 3217 0.959 68 85
    2 Σ 1245 1278 1.026 68 86
    3 Π 679 674 0.994 68 87
HPO Hydrogen phosphorus oxide 1 A' 2213 2095 0.947 69 88
    2 A' 1145 1188 1.038 69 89
    3 A' 1001 986 0.985 69 90
H2O Water 1 A1 3822 3657 0.957 70 91
    2 A1 1628 1595 0.980 70 92
    3 B2 3948 3756 0.951 70 93
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 71 94
    2 Σ 922 871 0.944 71 95
    3 Π 352 257 0.728 71 96
BeOH beryllium monohydroxide 2 A' 1248 1246 0.998 72 97
HBO Boron hydride oxide 1 Σ 2921 2850 0.976 73 98
    2 Σ 1794 1826 1.017 73 99
    3 Π 762 756 0.992 73 100
HCO Formyl radical 1 A' 2766 2434 0.880 74 101
    2 A' 1919 1868 0.973 74 102
    3 A' 1108 1081 0.976 74 103
HNO Nitrosyl hydride 1 A' 3031 2684 0.885 75 104
    2 A' 1578 1565 0.992 75 105
    3 A' 1476 1501 1.017 75 106
HO2 Hydroperoxy radical 1 A' 3659 3436 0.939 76 107
    2 A' 1450 1392 0.960 76 108
    3 A' 1223 1098 0.897 76 109
CO2 Carbon dioxide 1 Σg 1326 1333 1.005 77 110
    2 Σu 2401 2349 0.978 77 111
    3 Πu 659 667 1.012 77 112
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 78 113
    2 Σ 540 540 1.001 78 114
    3 Π 224 300 1.342 78 115
H2S Hydrogen sulfide 1 A1 2775 2615 0.942 79 116
    2 A1 1211 1183 0.977 79 117
    3 B2 2795 2626 0.940 79 118
HBS hydrogen boron sulfide 1 Σ 2864 2736 0.955 80 119
    2 Σ 1193 1172 0.982 80 120
HCF Fluoromethylene 1 A' 2881 2643 0.918 81 121
    2 A' 1456 1403 0.964 81 122
    3 A' 1226 1189 0.970 81 123
HOF Hypofluorous acid 1 A' 3763 3578 0.951 82 124
    2 A' 1405 1362 0.970 82 125
    3 A' 981 893 0.911 82 126
HOCl hypochlorous acid 1 A' 3771 3609 0.957 83 127
    2 A' 1261 1239 0.983 83 128
    3 A' 765 724 0.947 83 129
BH3 boron trihydride 2 A2" 1174 1148 0.978 84 130
    3 E' 2747 2602 0.947 84 131
    4 E' 1237 1197 0.968 84 132
AlH3 aluminum trihydride 1 A1' 1977 1900 0.961 85 133
    2 A2" 730 698 0.956 85 134
    3 E' 1978 1883 0.952 85 135
    4 E' 806 783 0.972 85 136
C2H2 Acetylene 1 Σg 3534 3374 0.955 86 137
    2 Σg 1968 1974 1.003 86 138
    3 Σu 3432 3289 0.958 86 139
    4 Πg 601 612 1.018 86 140
    5 Πu 754 730 0.968 86 141
SiH3 Silyl radical 1 A1 2264 2136 0.944 87 142
    2 A1 793 728 0.918 87 143
    3 E 2298 2185 0.951 87 144
    4 E 958 922 0.963 87 145
NH3 Ammonia 1 A1 3503 3337 0.953 88 146
    2 A1 1037 950 0.916 88 147
    3 E 3650 3444 0.944 88 148
    4 E 1669 1627 0.975 88 149
PH3 Phosphine 1 A1 2469 2323 0.941 89 150
    2 A1 1011 992 0.981 89 151
    3 E 2482 2328 0.938 89 152
    4 E 1159 1118 0.964 89 153
H2CO Formaldehyde 1 A1 2973 2782 0.936 90 154
    2 A1 1753 1746 0.996 90 155
    3 A1 1540 1500 0.974 90 156
    4 B1 1197 1167 0.975 90 157
    5 B2 3047 2843 0.933 90 158
    6 B2 1267 1249 0.986 90 159
H2O2 Hydrogen peroxide 1 A 3787 3599 0.950 91 160
    2 A 1422 1402 0.986 91 161
    3 A 927 877 0.946 91 162
    4 A 385 371 0.963 91 163
    5 B 3788 3608 0.953 91 164
    6 B 1320 1266 0.959 91 165
H2CS Thioformaldehyde 1 A1 3105 2971 0.957 92 166
    2 A1 1498 1456 0.971 92 167
    3 A1 1097 1059 0.965 92 168
    4 B1 1013 990 0.977 92 169
    5 B2 3198 3025 0.946 92 170
    6 B2 1009 991 0.982 92 171
H2S2 Disulfane 1 A 2727 2556 0.937 93 172
    2 A 909 882 0.970 93 173
    3 A 534 515 0.963 93 174
    4 A 437 417 0.955 93 175
    5 B 2729 2559 0.938 93 176
    6 B 905 878 0.970 93 177
CH4 Methane 1 A1 3069 2917 0.951 94 178
    2 E 1589 1534 0.966 94 179
    3 T2 3204 3019 0.942 94 180
    4 T2 1356 1306 0.963 94 181
SiH4 Silane 1 A1 2293 2187 0.954 95 182
    2 E 1002 975 0.973 95 183
    3 T2 2299 2191 0.953 95 184
    4 T2 947 914 0.966 95 185
CH2NH Methanimine 1 A' 3474 3263 0.939 96 186
    2 A' 3195 3024 0.947 96 187
    3 A' 3088 2914 0.944 96 188
    4 A' 1669 1638 0.982 96 189
    5 A' 1487 1452 0.977 96 190
    6 A' 1366 1344 0.984 96 191
    7 A' 1069 1058 0.990 96 192
    8 A" 1162 1127 0.970 96 193
    9 A" 1091 1061 0.972 96 194
NH2OH hydroxylamine 1 A' 3838 3650 0.951 97 195
    2 A' 3485 3294 0.945 97 196
    3 A' 1665 1605 0.964 97 197
    4 A' 1396 1353 0.969 97 198
    5 A' 1153 1115 0.968 97 199
    6 A' 935 895 0.958 97 200
    7 A" 3582 3359 0.938 97 201
    8 A" 1334 1295 0.970 97 202
    9 A" 413 386 0.934 97 203
CH3F Methyl fluoride 1 A1 3087 2930 0.949 98 204
    2 A1 1506 1464 0.972 98 205
    3 A1 1073 1049 0.978 98 206
    4 E 3190 3006 0.942 98 207
    5 E 1528 1467 0.960 98 208
    6 E 1210 1182 0.977 98 209
SiH3F monofluorosilane 1 A1 2316 2206 0.953 99 210
    2 A1 1012 990 0.979 99 211
    3 A1 865 872 1.008 99 212
    4 E 2321 2196 0.946 99 213
    5 E 991 956 0.964 99 214
    6 E 738 728 0.986 99 215
CH3Cl Methyl chloride 1 A1 3111 2966 0.954 100 216
    2 A1 1401 1355 0.967 100 217
    3 A1 764 732 0.958 100 218
    4 E 3222 3042 0.944 100 219
    5 E 1511 1455 0.963 100 220
    6 E 1050 1015 0.967 100 221
SiH3Cl chlorosilane 1 A1 2309 2201 0.953 101 222
    2 A1 970 949 0.979 101 223
    3 A1 554 551 0.995 101 224
    4 E 2321 2195 0.946 101 225
    5 E 979 954 0.975 101 226
    6 E 670 664 0.990 101 227
C2H4 Ethylene 1 Ag 3192 3026 0.948 102 228
    2 Ag 1678 1623 0.967 102 229
    3 Ag 1380 1342 0.973 102 230
    4 Au 1047 1023 0.977 102 231
    5 B1u 3173 2989 0.942 102 232
    6 B1u 1479 1444 0.976 102 233
    7 B2g 946 940 0.994 102 234
    8 B2u 3289 3105 0.944 102 235
    9 B2u 823 826 1.003 102 236
    10 B3g 3261 3086 0.946 102 237
    11 B3g 1245 1217 0.978 102 238
    12 B3u 976 949 0.973 102 239
N2H4 Hydrazine 1 A 3617 3398 0.939 103 240
    2 A 3509 3329 0.949 103 241
    3 A 1687 1642 0.973 103 242
    4 A 1339 1275 0.952 103 243
    5 A 1130 1076 0.952 103 244
    6 A 831 780 0.939 103 245
    7 A 426 377 0.884 103 246
    8 B 3621 3350 0.925 103 247
    9 B 3505 3314 0.946 103 248
    10 B 1675 1628 0.972 103 249
    11 B 1304 1275 0.978 103 250
    12 B 1002 966 0.964 103 251
CH3OH Methyl alcohol 1 A' 3855 3681 0.955 104 252
    2 A' 3182 3000 0.943 104 253
    3 A' 3053 2844 0.931 104 254
    4 A' 1536 1477 0.962 104 255
    5 A' 1492 1455 0.975 104 256
    6 A' 1372 1345 0.980 104 257
    7 A' 1089 1060 0.973 104 258
    8 A' 1057 1033 0.977 104 259
    9 A" 3124 2960 0.947 104 260
    10 A" 1526 1477 0.968 104 261
    11 A" 1184 1165 0.984 104 262
    12 A" 297 200 0.673 104 263
CH3SH Methanethiol 1 A' 3194 3000 0.939 105 264
    2 A' 3094 2931 0.947 105 265
    3 A' 2768 2597 0.938 105 266
    4 A' 1512 1475 0.975 105 267
    5 A' 1372 1335 0.973 105 268
    6 A' 1106 1074 0.971 105 269
    7 A' 811 803 0.990 105 270
    8 A' 735 708 0.963 105 271
    9 A" 3198 3000 0.938 105 272
    10 A" 1498 1430 0.955 105 273
    11 A" 991 976 0.985 105 274
CH3NH2 methyl amine 1 A' 3535 3361 0.951 106 275
    2 A' 3128 2961 0.946 106 276
    3 A' 3041 2820 0.927 106 277
    4 A' 1659 1623 0.978 106 278
    5 A' 1522 1473 0.968 106 279
    6 A' 1467 1430 0.975 106 280
    7 A' 1181 1130 0.957 106 281
    8 A' 1077 1044 0.970 106 282
    9 A' 840 780 0.929 106 283
    10 A" 3628 3427 0.945 106 284
    11 A" 3168 2985 0.942 106 285
    12 A" 1542 1485 0.963 106 286
    13 A" 1352 1335 0.987 106 287
    14 A" 977     106 288
    15 A" 296 268 0.905 106 289
CH3PH2 Methyl phosphine 1 A' 3188 3000 0.941 107 290
    2 A' 3082 2938 0.953 107 291
    3 A' 2454 2297 0.936 107 292
    4 A' 1492 1450 0.972 107 293
    5 A' 1332 1238 0.930 107 294
    6 A' 1133 1086 0.959 107 295
    7 A' 998 977 0.978 107 296
    8 A' 746 740 0.992 107 297
    9 A' 695 677 0.975 107 298
    10 A" 3174 2992 0.943 107 299
    11 A" 2463 2312 0.939 107 300
    12 A" 1499 1450 0.967 107 301
    13 A" 1047 1017 0.971 107 302
    15 A" 238 207 0.869 107 303
B2H6 Diborane 1 Ag 2666 2530 0.949 108 304
    2 Ag 2214 2088 0.943 108 305
    3 Ag 1225 1183 0.966 108 306
    4 Ag 828 790 0.954 108 307
    5 Au 869 833 0.959 108 308
    6 B1g 2746 2596 0.945 108 309
    7 B1g 951 915 0.962 108 310
    8 B1u 2046 1930 0.943 108 311
    9 B1u 1006 973 0.966 108 312
    10 B2g 1940 1760 0.907 108 313
    11 B2g 912 860 0.943 108 314
    12 B2u 2761 2609 0.945 108 315
    13 B2u 975 949 0.973 108 316
    14 B2u 371 369 0.994 108 317
    15 B3g 1072 1020 0.952 108 318
    16 B3u 2649 2520 0.951 108 319
    17 B3u 1771 1603 0.905 108 320
    18 B3u 1213 1172 0.966 108 321
C2H6 Ethane 1 A1g 3073 2954 0.961 109 322
    2 A1g 1432 1388 0.969 109 323
    3 A1g 1027 995 0.969 109 324
    4 A1u 316 289 0.914 109 325
    5 A2u 3075 2896 0.942 109 326
    6 A2u 1417 1379 0.973 109 327
    7 Eg 3147 2969 0.943 109 328
    8 Eg 1527 1468 0.962 109 329
    9 Eg 1232 1190 0.966 109 330
    10 Eu 3169 2985 0.942 109 331
    11 Eu 1526 1469 0.963 109 332
    12 Eu 829 822 0.992 109 333
CH3SiH3 methyl silane 1 A1 3074 2898 0.943 110 334
    2 A1 2274 2166 0.953 110 335
    3 A1 1296 1260 0.972 110 336
    4 A1 965 940 0.974 110 337
    5 A1 713 700 0.981 110 338
    6 A2 207 187 0.902 110 339
    7 E 3170 2982 0.941 110 340
    8 E 2275 2169 0.954 110 341
    9 E 1482 1403 0.947 110 342
    10 E 984 980 0.996 110 343
    11 E 895 868 0.970 110 344
    12 E 522 540 1.034 110 345
Si2H6 disilane 1 A1g 2270 2152 0.948 111 346
    2 A1g 942 909 0.965 111 347
    3 A1g 441 434 0.985 111 348
    4 A1u 141 131 0.927 111 349
    5 A2u 2263 2154 0.952 111 350
    6 A2u 866 844 0.974 111 351
    7 Eg 2273 2155 0.948 111 352
    8 Eg 964 929 0.964 111 353
    9 Eg 642 625 0.973 111 354
    10 Eu 2282 2179 0.955 111 355
    11 Eu 978 940 0.961 111 356
    12 Eu 371 379 1.021 111 357

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.

40 250 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