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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 2947 2733 0.927 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
SiN Silicon nitride 1 Σ 1512 1138 0.753 16 17
PH phosphorus monohydride 1 Σ 2427 2276 0.938 17 18
    1 Σ 2447 2319 0.948 17 19
CP Carbon monophosphide 1 Σ 1271 1226 0.964 18 20
PN Phosphorus mononitride 1 Σ 1179 1323 1.122 19 21
P2 Phosphorus diatomic 1 Σg 726 775 1.068 20 22
OH Hydroxyl radical 1 Σ 3794 3570 0.941 21 23
LiO lithium oxide 1 Σ 791 799 1.011 22 24
BeO beryllium oxide 1 Σ 1391 1435 1.031 23 25
BO boron monoxide 1 Σ 1899 1862 0.981 24 26
CO Carbon monoxide 1 Σ 2110 2143 1.016 25 27
NaO sodium monoxide 1 Σ 474     26 28
MgO magnesium oxide 1 Σ 1009 775 0.768 27 29
SiO Silicon monoxide 1 Σ 1177 1230 1.045 28 30
HS Mercapto radical 1 Σ 2761 2599 0.942 29 31
BeS beryllium sulfide 1 Σ 990 986 0.996 30 32
BS boron sulfide 1 Σ 1207 1167 0.967 31 33
CS carbon monosulfide 1 Σ 1296 1272 0.981 32 34
SO Sulfur monoxide 1 Σ 1135 1138 1.002 33 35
    1 Σ 1012 1054 1.041 33 36
MgS magnesium sulfide 1 Σ 556 523 0.941 34 37
AlS Aluminum sulfide 1 Σ 701 610 0.871 35 38
SiS silicon monosulfide 1 Σ 744 744 1.001 36 39
S2 Sulfur diatomic 1 Σg 711 720 1.013 37 40
HF Hydrogen fluoride 1 Σ 4125 3961 0.960 38 41
LiF lithium fluoride 1 Σ 876 896 1.023 39 42
BeF Beryllium monofluoride 1 Σ 1231     40 43
CF Fluoromethylidyne 1 Σ 1317 1286 0.977 41 44
NF nitrogen fluoride 1 Σ 1160 1123 0.968 42 45
F2 Fluorine diatomic 1 Σg 1003 894 0.891 43 46
NaF sodium fluoride 1 Σ 525 529 1.007 44 47
AlF Aluminum monofluoride 1 Σ 769 793 1.031 45 48
SiF silicon monofluoride 1 Σ 830 848 1.021 46 49
SF Monosulfur monofluoride 1 Σ 839 829 0.988 47 50
HCl Hydrogen chloride 1 Σ 3044 2886 0.948 48 51
LiCl lithium chloride 1 Σ 628 634 1.010 49 52
BeCl beryllium monochloride 1 Σ 838 847 1.011 50 53
BCl boron monochloride 1 Σ 851 829 0.974 51 54
CCl carbon monochloride 1 Σ 894 866 0.969 52 55
ClO Monochlorine monoxide 1 Σ 846 843 0.995 53 56
ClF Chlorine monofluoride 1 Σ 799 773 0.967 54 57
NaCl Sodium Chloride 1 Σ 347 361 1.041 55 58
AlCl Aluminum monochloride 1 Σ 474 478 1.009 56 59
SCl sulfur monochloride 1 Σ 585 577 0.986 57 60
Cl2 Chlorine diatomic 1 Σg 573 554 0.967 58 61
BeH2 beryllium dihydride 2 Σu 2266 2159 0.953 59 62
    3 Πu 718 698 0.972 59 63
MgH2 magnesium dihydride 2 Σu 1657 1572 0.949 60 64
    3 Πu 447 440 0.983 60 65
BH2 boron dihydride 2 A1 1038 954 0.918 61 66
AlH2 aluminum dihydride 1 A1 1898 1770 0.933 62 67
    2 A1 784 760 0.969 62 68
    3 B2 1926 1807 0.938 62 69
SiH2 silicon dihydride 1 A1 2115 1996 0.944 63 70
    2 A1 1042 999 0.958 63 71
    3 B2 2114 1993 0.943 63 72
NH2 Amino radical 1 A1 3442 3219 0.935 64 73
    2 A1 1541 1497 0.972 64 74
    3 B2 3547 3301 0.931 64 75
HCN Hydrogen cyanide 1 Σ 3466 3312 0.955 65 76
    2 Σ 2021 2089 1.033 65 77
    3 Π 718 712 0.992 65 78
HNC hydrogen isocyanide 1 Σ 3819 3653 0.956 66 79
    2 Σ 2018 2029 1.006 66 80
    3 Π 484 477 0.986 66 81
HCP HCP 1 Σ 3353 3217 0.959 67 82
    2 Σ 1245 1278 1.026 67 83
    3 Π 679 674 0.994 67 84
HPO HPO 1 A' 2213 2095 0.947 68 85
    2 A' 1145 1188 1.038 68 86
    3 A' 1001 986 0.985 68 87
H2O Water 1 A1 3822 3657 0.957 69 88
    2 A1 1628 1595 0.980 69 89
    3 B2 3948 3756 0.951 69 90
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 70 91
    2 Σ 922 871 0.944 70 92
    3 Π 352 257 0.728 70 93
BeOH beryllium monohydroxide 2 A' 1248 1246 0.998 71 94
HBO Boron hydride oxide 1 Σ 2921 2850 0.976 72 95
    2 Σ 1794 1826 1.017 72 96
    3 Π 762 756 0.992 72 97
HCO Formyl radical 1 A' 2766 2434 0.880 73 98
    2 A' 1919 1868 0.973 73 99
    3 A' 1108 1081 0.976 73 100
HNO Nitrosyl hydride 1 A' 3024 2684 0.888 74 101
    2 A' 1578 1565 0.992 74 102
    3 A' 1476 1501 1.017 74 103
HO2 Hydroperoxy radical 1 A' 3659 3436 0.939 75 104
    2 A' 1450 1392 0.960 75 105
    3 A' 1223 1098 0.897 75 106
CO2 Carbon dioxide 1 Σg 1326 1333 1.005 76 107
    2 Σu 2401 2349 0.978 76 108
    3 Πu 659 667 1.012 76 109
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 77 110
    2 Σ 540 540 1.001 77 111
    3 Π 224 300 1.342 77 112
H2S Hydrogen sulfide 1 A1 2775 2615 0.942 78 113
    2 A1 1211 1183 0.977 78 114
    3 B2 2795 2626 0.940 78 115
HBS hydrogen boron sulfide 1 Σ 2864 2736 0.955 79 116
    2 Σ 1193 1172 0.983 79 117
HCF Fluoromethylene 1 A' 2881 2643 0.918 80 118
    2 A' 1456 1403 0.964 80 119
    3 A' 1226 1189 0.970 80 120
HOF Hypofluorous acid 1 A' 3760 3578 0.951 81 121
    2 A' 1404 1362 0.970 81 122
    3 A' 979 893 0.913 81 123
HOCl hypochlorous acid 1 A' 3771 3609 0.957 82 124
    2 A' 1261 1239 0.983 82 125
    3 A' 765 724 0.947 82 126
BH3 boron trihydride 2 A2" 1174 1148 0.978 83 127
    3 E' 2747 2602 0.947 83 128
    4 E' 1237 1197 0.968 83 129
AlH3 aluminum trihydride 1 A1' 1977 1900 0.961 84 130
    2 A2" 730 698 0.956 84 131
    3 E' 1978 1883 0.952 84 132
    4 E' 806 783 0.972 84 133
C2H2 Acetylene 1 Σg 3534 3374 0.955 85 134
    2 Σg 1968 1974 1.003 85 135
    3 Σu 3432 3289 0.958 85 136
    4 Πg 601 612 1.018 85 137
    5 Πu 754 730 0.968 85 138
SiH3 Silyl radical 1 A1 2264 2136 0.944 86 139
    2 A1 793 728 0.918 86 140
    3 E 2298 2185 0.951 86 141
    4 E 958 922 0.963 86 142
NH3 Ammonia 1 A1 3503 3337 0.953 87 143
    2 A1 1037 950 0.916 87 144
    3 E 3650 3444 0.944 87 145
    4 E 1669 1627 0.975 87 146
PH3 Phosphine 1 A1 2469 2323 0.941 88 147
    2 A1 1011 992 0.981 88 148
    3 E 2482 2328 0.938 88 149
    4 E 1159 1118 0.964 88 150
H2CO Formaldehyde 1 A1 2973 2782 0.936 89 151
    2 A1 1753 1746 0.996 89 152
    3 A1 1540 1500 0.974 89 153
    4 B1 1197 1167 0.975 89 154
    5 B2 3047 2843 0.933 89 155
    6 B2 1267 1249 0.986 89 156
H2O2 Hydrogen peroxide 1 A 3787 3599 0.950 90 157
    2 A 1422 1402 0.986 90 158
    3 A 927 877 0.946 90 159
    4 A 385 371 0.963 90 160
    5 B 3788 3608 0.953 90 161
    6 B 1320 1266 0.959 90 162
H2CS Thioformaldehyde 1 A1 3105 2971 0.957 91 163
    2 A1 1498 1456 0.971 91 164
    3 A1 1097 1059 0.965 91 165
    4 B1 1013 990 0.977 91 166
    5 B2 3198 3025 0.946 91 167
    6 B2 1009 991 0.982 91 168
H2S2 Disulfane 1 A 2727 2556 0.937 92 169
    2 A 909 882 0.970 92 170
    3 A 534 515 0.963 92 171
    4 A 437 417 0.955 92 172
    5 B 2729 2559 0.938 92 173
    6 B 905 878 0.970 92 174
CH4 Methane 1 A1 3069 2917 0.951 93 175
    2 E 1589 1534 0.966 93 176
    3 T2 3204 3019 0.942 93 177
    4 T2 1356 1306 0.963 93 178
SiH4 Silane 1 A1 2293 2187 0.954 94 179
    2 E 1002 975 0.973 94 180
    3 T2 2299 2191 0.953 94 181
    4 T2 947 914 0.966 94 182
CH2NH Methanimine 1 A' 3474 3263 0.939 95 183
    2 A' 3195 3024 0.947 95 184
    3 A' 3088 2914 0.944 95 185
    4 A' 1669 1638 0.982 95 186
    5 A' 1487 1452 0.977 95 187
    6 A' 1366 1344 0.984 95 188
    7 A' 1069 1058 0.990 95 189
    8 A" 1162 1127 0.970 95 190
    9 A" 1091 1061 0.972 95 191
NH2OH hydroxylamine 1 A' 3837 3650 0.951 96 192
    2 A' 3485 3294 0.945 96 193
    3 A' 1665 1605 0.964 96 194
    4 A' 1396 1353 0.969 96 195
    5 A' 1153 1115 0.968 96 196
    6 A' 935 895 0.958 96 197
    7 A" 3582 3359 0.938 96 198
    8 A" 1334 1295 0.970 96 199
    9 A" 415 386 0.930 96 200
CH3F Methyl fluoride 1 A1 3087 2930 0.949 97 201
    2 A1 1506 1464 0.972 97 202
    3 A1 1073 1049 0.978 97 203
    4 E 3190 3006 0.942 97 204
    5 E 1528 1467 0.960 97 205
    6 E 1210 1182 0.977 97 206
SiH3F monofluorosilane 1 A1 2315 2206 0.953 98 207
    2 A1 1012 990 0.978 98 208
    3 A1 865 872 1.008 98 209
    4 E 2320 2196 0.946 98 210
    5 E 992 956 0.964 98 211
    6 E 738 728 0.986 98 212
CH3Cl Methyl chloride 1 A1 3111 2966 0.954 99 213
    2 A1 1401 1355 0.967 99 214
    3 A1 764 732 0.958 99 215
    4 E 3222 3042 0.944 99 216
    5 E 1511 1455 0.963 99 217
    6 E 1050 1015 0.967 99 218
SiH3Cl chlorosilane 1 A1 2309 2201 0.953 100 219
    2 A1 970 949 0.979 100 220
    3 A1 554 551 0.995 100 221
    4 E 2321 2195 0.946 100 222
    5 E 979 954 0.975 100 223
    6 E 670 664 0.990 100 224
C2H4 Ethylene 1 Ag 3192 3026 0.948 101 225
    2 Ag 1678 1623 0.967 101 226
    3 Ag 1380 1342 0.973 101 227
    4 Au 1047 1023 0.977 101 228
    5 B1u 3173 2989 0.942 101 229
    6 B1u 1479 1444 0.976 101 230
    7 B2g 946 940 0.994 101 231
    8 B2u 3289 3105 0.944 101 232
    9 B2u 823 826 1.003 101 233
    10 B3g 3261 3086 0.946 101 234
    11 B3g 1245 1217 0.978 101 235
    12 B3u 976 949 0.973 101 236
N2H4 Hydrazine 1 A 3617 3398 0.939 102 237
    2 A 3509 3329 0.949 102 238
    3 A 1687 1642 0.973 102 239
    4 A 1339 1275 0.952 102 240
    5 A 1130 1076 0.952 102 241
    6 A 831 780 0.939 102 242
    7 A 426 377 0.884 102 243
    8 B 3621 3350 0.925 102 244
    9 B 3505 3314 0.946 102 245
    10 B 1675 1628 0.972 102 246
    11 B 1304 1275 0.978 102 247
    12 B 1002 966 0.964 102 248
CH3OH Methyl alcohol 1 A' 3855 3681 0.955 103 249
    2 A' 3182 3000 0.943 103 250
    3 A' 3053 2844 0.931 103 251
    4 A' 1536 1477 0.962 103 252
    5 A' 1492 1455 0.975 103 253
    6 A' 1372 1345 0.980 103 254
    7 A' 1089 1060 0.973 103 255
    8 A' 1057 1033 0.977 103 256
    9 A" 3124 2960 0.947 103 257
    10 A" 1526 1477 0.968 103 258
    11 A" 1184 1165 0.984 103 259
    12 A" 297 200 0.673 103 260
CH3SH Methanethiol 1 A' 3194 3000 0.939 104 261
    2 A' 3094 2931 0.947 104 262
    3 A' 2768 2597 0.938 104 263
    4 A' 1512 1475 0.975 104 264
    5 A' 1372 1335 0.973 104 265
    6 A' 1106 1074 0.971 104 266
    7 A' 811 803 0.990 104 267
    8 A' 735 708 0.963 104 268
    9 A" 3198 3000 0.938 104 269
    10 A" 1498 1430 0.955 104 270
    11 A" 991 976 0.985 104 271
CH3NH2 methyl amine 1 A' 3534 3361 0.951 105 272
    2 A' 3128 2961 0.947 105 273
    3 A' 3041 2820 0.927 105 274
    4 A' 1659 1623 0.978 105 275
    5 A' 1522 1473 0.968 105 276
    6 A' 1467 1430 0.975 105 277
    7 A' 1181 1130 0.957 105 278
    8 A' 1077 1044 0.969 105 279
    9 A' 841 780 0.928 105 280
    10 A" 3627 3427 0.945 105 281
    11 A" 3167 2985 0.942 105 282
    12 A" 1542 1485 0.963 105 283
    13 A" 1352 1335 0.987 105 284
    14 A" 977     105 285
    15 A" 298 268 0.901 105 286
CH3PH2 Methyl phosphine 1 A' 3188 3000 0.941 106 287
    2 A' 3082 2938 0.953 106 288
    3 A' 2454 2297 0.936 106 289
    4 A' 1492 1450 0.972 106 290
    5 A' 1332 1238 0.930 106 291
    6 A' 1133 1086 0.959 106 292
    7 A' 998 977 0.978 106 293
    8 A' 746 740 0.992 106 294
    9 A' 695 677 0.975 106 295
    10 A" 3174 2992 0.943 106 296
    11 A" 2463 2312 0.939 106 297
    12 A" 1499 1450 0.967 106 298
    13 A" 1047 1017 0.971 106 299
    15 A" 238 207 0.869 106 300
B2H6 Diborane 1 Ag 2666 2530 0.949 107 301
    2 Ag 2214 2088 0.943 107 302
    3 Ag 1225 1183 0.966 107 303
    4 Ag 828 790 0.954 107 304
    5 Au 869 833 0.959 107 305
    6 B1g 2746 2596 0.945 107 306
    7 B1g 951 915 0.962 107 307
    8 B1u 2046 1930 0.943 107 308
    9 B1u 1006 973 0.966 107 309
    10 B2g 1940 1760 0.907 107 310
    11 B2g 912 860 0.943 107 311
    12 B2u 2761 2609 0.945 107 312
    13 B2u 975 949 0.973 107 313
    14 B2u 371 369 0.994 107 314
    15 B3g 1072 1020 0.952 107 315
    16 B3u 2649 2520 0.951 107 316
    17 B3u 1771 1603 0.905 107 317
    18 B3u 1213 1172 0.966 107 318
C2H6 Ethane 1 A1g 3073 2954 0.961 108 319
    2 A1g 1432 1388 0.969 108 320
    3 A1g 1027 995 0.969 108 321
    4 A1u 316 289 0.914 108 322
    5 A2u 3075 2896 0.942 108 323
    6 A2u 1417 1379 0.973 108 324
    7 Eg 3147 2969 0.943 108 325
    8 Eg 1527 1468 0.962 108 326
    9 Eg 1232 1190 0.966 108 327
    10 Eu 3169 2985 0.942 108 328
    11 Eu 1526 1469 0.963 108 329
    12 Eu 829 822 0.992 108 330
CH3SiH3 methyl silane 1 A1 3074 2898 0.943 109 331
    2 A1 2274 2166 0.953 109 332
    3 A1 1296 1260 0.972 109 333
    4 A1 965 940 0.974 109 334
    5 A1 713 700 0.981 109 335
    6 A2 207 187 0.902 109 336
    7 E 3170 2982 0.941 109 337
    8 E 2275 2169 0.954 109 338
    9 E 1482 1403 0.947 109 339
    10 E 984 980 0.996 109 340
    11 E 895 868 0.970 109 341
    12 E 522 540 1.034 109 342
Si2H6 disilane 1 A1g 2270 2152 0.948 110 343
    2 A1g 942 909 0.965 110 344
    3 A1g 441 434 0.985 110 345
    4 A1u 141 131 0.927 110 346
    5 A2u 2263 2154 0.952 110 347
    6 A2u 866 844 0.974 110 348
    7 Eg 2273 2155 0.948 110 349
    8 Eg 964 929 0.964 110 350
    9 Eg 642 625 0.973 110 351
    10 Eu 2282 2179 0.955 110 352
    11 Eu 978 940 0.961 110 353
    12 Eu 371 379 1.021 110 354

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