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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 4401 0.974 1 1
LiH Lithium Hydride 1 Σ 1416 1405 0.993 2 2
Li2 Lithium diatomic 1 Σg 341 351 1.032 3 3
NaH sodium hydride 1 Σ 1162 1172 1.009 4 4
Na2 Sodium diatomic 1 Σg 155 159 1.024 5 5
BeH beryllium monohydride 1 Σ 2099 2061 0.982 6 6
BH Boron monohydride 1 Σ 2430 2367 0.974 7 7
AlH aluminum monohydride 1 Σ 1704 1682 0.987 8 8
CH Methylidyne 1 Σ 2947 2861 0.971 9 9
    1 Σ 3205 3145 0.981 9 10
C2 Carbon diatomic 1 Σg 1876 1855 0.989 10 11
SiH Silylidyne 1 Σ 2091 2043 0.977 11 12
NH Imidogen 1 Σ 3394 3283 0.967 12 13
    1 Σ 3408 3314 0.972 12 14
CN Cyano radical 1 Σ 2896 2069 0.714 13 15
N2 Nitrogen diatomic 1 Σg 2187 2359 1.079 14 16
SiN Silicon nitride 1 Σ 1512 1151 0.762 15 17
PH phosphorus monohydride 1 Σ 2427 2364 0.974 16 18
    1 Σ 2447 2415 0.987 16 19
CP Carbon monophosphide 1 Σ 1271 1240 0.975 17 20
PN Phosphorus mononitride 1 Σ 1179 1337 1.134 18 21
P2 Phosphorus diatomic 1 Σg 726 781 1.076 19 22
OH Hydroxyl radical 1 Σ 3794 3738 0.985 20 23
LiO lithium oxide 1 Σ 791 815 1.030 21 24
BeO beryllium oxide 1 Σ 1391 1457 1.047 22 25
BO boron monoxide 1 Σ 1899 1885 0.993 23 26
CO Carbon monoxide 1 Σ 2110 2170 1.029 24 27
NaO sodium monoxide 1 Σ 474 492 1.039 25 28
MgO magnesium oxide 1 Σ 1009 785 0.778 26 29
SiO Silicon monoxide 1 Σ 1177 1242 1.055 27 30
HS Mercapto radical 1 Σ 2761 2696 0.977 28 31
BeS beryllium sulfide 1 Σ 990 998 1.008 29 32
BS boron sulfide 1 Σ 1207 1180 0.978 30 33
CS carbon monosulfide 1 Σ 1296 1285 0.991 31 34
SO Sulfur monoxide 1 Σ 1135 1151 1.014 32 35
    1 Σ 1012 1069 1.055 32 36
MgS magnesium sulfide 1 Σ 556 529 0.950 33 37
AlS Aluminum sulfide 1 Σ 701 617 0.881 34 38
SiS silicon monosulfide 1 Σ 744 750 1.008 35 39
S2 Sulfur diatomic 1 Σg 711 726 1.021 36 40
HF Hydrogen fluoride 1 Σ 4123 4138 1.004 37 41
LiF lithium fluoride 1 Σ 876 911 1.039 38 42
BeF Beryllium monofluoride 1 Σ 1231 1247 1.013 39 43
CF Fluoromethylidyne 1 Σ 1317 1308 0.993 40 44
NF nitrogen fluoride 1 Σ 1160 1141 0.984 41 45
F2 Fluorine diatomic 1 Σg 1003 917 0.914 42 46
NaF sodium fluoride 1 Σ 525 536 1.021 43 47
AlF Aluminum monofluoride 1 Σ 769 802 1.043 44 48
SiF silicon monofluoride 1 Σ 830 857 1.032 45 49
SF Monosulfur monofluoride 1 Σ 839 838 0.998 46 50
HCl Hydrogen chloride 1 Σ 3044 2991 0.982 47 51
LiCl lithium chloride 1 Σ 628 643 1.024 48 52
BeCl beryllium monochloride 1 Σ 838 847 1.011 49 53
BCl boron monochloride 1 Σ 851 840 0.987 50 54
CCl carbon monochloride 1 Σ 894 877 0.981 51 55
ClO Monochlorine monoxide 1 Σ 846 854 1.009 52 56
ClF Chlorine monofluoride 1 Σ 799 783 0.980 53 57
NaCl Sodium Chloride 1 Σ 347 365 1.051 54 58
AlCl Aluminum monochloride 1 Σ 474 482 1.017 55 59
SCl sulfur monochloride 1 Σ 585 577 0.986 56 60
Cl2 Chlorine diatomic 1 Σg 573 560 0.976 57 61
BeH2 beryllium dihydride 2 Σu 2266 2159 0.953 58 62
    3 Πu 718 698 0.972 58 63
MgH2 magnesium dihydride 2 Σu 1657 1572 0.949 59 64
    3 Πu 447 440 0.983 59 65
BH2 boron dihydride 2 A1 1038 954 0.918 60 66
AlH2 aluminum dihydride 1 A1 1898 1770 0.933 61 67
    2 A1 784 760 0.969 61 68
    3 B2 1926 1807 0.938 61 69
SiH2 silicon dihydride 1 A1 2115 1996 0.944 62 70
    2 A1 1042 999 0.958 62 71
    3 B2 2114 1993 0.943 62 72
NH2 Amino radical 1 A1 3438 3219 0.937 63 73
    2 A1 1542 1497 0.971 63 74
    3 B2 3543 3301 0.932 63 75
HCN Hydrogen cyanide 1 Σ 3463 3312 0.956 64 76
    2 Σ 2022 2089 1.033 64 77
    3 Π 720 712 0.989 64 78
HNC hydrogen isocyanide 1 Σ 3819 3653 0.956 65 79
    2 Σ 2018 2029 1.006 65 80
    3 Π 484 477 0.986 65 81
HCP HCP 1 Σ 3353 3217 0.959 66 82
    2 Σ 1245 1278 1.026 66 83
    3 Π 679 674 0.994 66 84
HPO HPO 1 A' 2213 2095 0.947 67 85
    2 A' 1145 1188 1.038 67 86
    3 A' 1001 986 0.985 67 87
H2O Water 1 A1 3822 3657 0.957 68 88
    2 A1 1628 1595 0.979 68 89
    3 B2 3948 3756 0.951 68 90
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 69 91
    2 Σ 922 871 0.944 69 92
    3 Π 352 257 0.728 69 93
HBO Boron hydride oxide 1 Σ 2921 2850 0.976 70 94
    2 Σ 1794 1826 1.017 70 95
    3 Π 762 756 0.992 70 96
HCO Formyl radical 1 A' 2766 2434 0.880 71 97
    2 A' 1919 1868 0.973 71 98
    3 A' 1108 1081 0.976 71 99
HNO Nitrosyl hydride 1 A' 3024 2684 0.888 72 100
    2 A' 1578 1565 0.992 72 101
    3 A' 1476 1501 1.017 72 102
HO2 Hydroperoxy radical 1 A' 3659 3436 0.939 73 103
    2 A' 1450 1392 0.960 73 104
    3 A' 1223 1098 0.897 73 105
CO2 Carbon dioxide 1 Σg 1326 1333 1.005 74 106
    2 Σu 2401 2349 0.978 74 107
    3 Πu 659 667 1.012 74 108
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 75 109
    2 Σ 540 540 1.001 75 110
    3 Π 224 300 1.342 75 111
H2S Hydrogen sulfide 1 A1 2774 2615 0.943 76 112
    2 A1 1211 1183 0.977 76 113
    3 B2 2794 2626 0.940 76 114
HBS hydrogen boron sulfide 1 Σ 2864 2736 0.955 77 115
    2 Σ 1193 1172 0.983 77 116
HCF Fluoromethylene 1 A' 2881 2643 0.918 78 117
    2 A' 1456 1403 0.964 78 118
    3 A' 1226 1189 0.970 78 119
HOF Hypofluorous acid 1 A' 3760 3537 0.941 79 120
    2 A' 1404 1393 0.992 79 121
    3 A' 979 886 0.905 79 122
HOCl hypochlorous acid 1 A' 3768 3609 0.958 80 123
    2 A' 1262 1239 0.982 80 124
    3 A' 766 724 0.946 80 125
BH3 boron trihydride 2 A2" 1174 1148 0.978 81 126
    3 E' 2747 2602 0.947 81 127
    4 E' 1237 1197 0.968 81 128
AlH3 aluminum trihydride 1 A1' 1977 1900 0.961 82 129
    2 A2" 730 698 0.956 82 130
    3 E' 1978 1883 0.952 82 131
    4 E' 806 783 0.972 82 132
C2H2 Acetylene 1 Σg 3534 3374 0.955 83 133
    2 Σg 1968 1974 1.003 83 134
    3 Σu 3432 3289 0.958 83 135
    4 Π 601 612 1.018 83 136
    5 Πu 754 730 0.968 83 137
SiH3 Silyl radical 1 A1 2264 2136 0.944 84 138
    2 A1 793 728 0.918 84 139
    3 E 2298 2185 0.951 84 140
    4 E 958 922 0.963 84 141
NH3 Ammonia 1 A1 3503 3337 0.953 85 142
    2 A1 1038 950 0.916 85 143
    3 E 3650 3444 0.943 85 144
    4 E 1669 1627 0.975 85 145
PH3 Phosphine 1 A1 2470 2323 0.940 86 146
    2 A1 1011 992 0.981 86 147
    3 E 2483 2328 0.938 86 148
    4 E 1159 1118 0.965 86 149
H2CO Formaldehyde 1 A1 2972 2782 0.936 87 150
    2 A1 1753 1746 0.996 87 151
    3 A1 1540 1500 0.974 87 152
    4 B1 1197 1167 0.975 87 153
    5 B2 3046 2843 0.933 87 154
    6 B2 1267 1249 0.986 87 155
H2O2 Hydrogen peroxide 1 A 3787 3599 0.950 88 156
    2 A 1422 1402 0.986 88 157
    3 A 926 877 0.947 88 158
    4 A 385 371 0.962 88 159
    5 B 3787 3608 0.953 88 160
    6 B 1320 1266 0.959 88 161
H2CS Thioformaldehyde 1 A1 3105 2971 0.957 89 162
    2 A1 1498 1456 0.971 89 163
    3 A1 1097 1059 0.965 89 164
    4 B1 1013 990 0.977 89 165
    5 B2 3198 3025 0.946 89 166
    6 B2 1009 991 0.982 89 167
H2S2 Disulfane 1 A 2727 2556 0.937 90 168
    2 A 909 882 0.970 90 169
    3 A 534 515 0.963 90 170
    4 A 437 417 0.955 90 171
    5 B 2729 2559 0.938 90 172
    6 B 905 878 0.970 90 173
CH4 Methane 1 A1 3068 2917 0.951 91 174
    2 E 1589 1534 0.966 91 175
    3 T2 3204 3019 0.942 91 176
    4 T2 1356 1306 0.963 91 177
SiH4 Silane 1 A1 2296 2187 0.953 92 178
    2 E 1002 975 0.973 92 179
    3 T2 2301 2191 0.952 92 180
    4 T2 946 914 0.966 92 181
CH2NH Methanimine 1 A' 3474 3263 0.939 93 182
    2 A' 3195 3024 0.947 93 183
    3 A' 3088 2914 0.944 93 184
    4 A' 1669 1638 0.982 93 185
    5 A' 1487 1452 0.977 93 186
    6 A' 1366 1344 0.984 93 187
    7 A' 1069 1058 0.990 93 188
    8 A" 1162 1127 0.970 93 189
    9 A" 1091 1061 0.972 93 190
NH2OH hydroxylamine 1 A' 3837 3650 0.951 94 191
    2 A' 3485 3294 0.945 94 192
    3 A' 1665 1605 0.964 94 193
    4 A' 1396 1353 0.969 94 194
    5 A' 1153 1115 0.968 94 195
    6 A' 935 895 0.958 94 196
    7 A" 3582 3359 0.938 94 197
    8 A" 1334 1295 0.970 94 198
    9 A" 415 386 0.930 94 199
CH3F Methyl fluoride 1 A1 3087 2930 0.949 95 200
    2 A1 1506 1464 0.972 95 201
    3 A1 1073 1049 0.978 95 202
    4 E 3189 3006 0.943 95 203
    5 E 1528 1467 0.960 95 204
    6 E 1210 1182 0.977 95 205
SiH3F monofluorosilane 1 A1 2315 2206 0.953 96 206
    2 A1 1012 990 0.978 96 207
    3 A1 865 872 1.008 96 208
    4 E 2320 2196 0.946 96 209
    5 E 992 956 0.964 96 210
    6 E 738 728 0.986 96 211
CH3Cl Methyl chloride 1 A1 3111 2966 0.953 97 212
    2 A1 1401 1355 0.967 97 213
    3 A1 763 732 0.959 97 214
    4 E 3223 3042 0.944 97 215
    5 E 1511 1455 0.963 97 216
    6 E 1050 1015 0.967 97 217
SiH3Cl chlorosilane 1 A1 2306 2201 0.955 98 218
    2 A1 970 949 0.978 98 219
    3 A1 553 551 0.996 98 220
    4 E 2318 2195 0.947 98 221
    5 E 979 954 0.974 98 222
    6 E 672 664 0.988 98 223
C2H4 Ethylene 1 Ag 3192 3026 0.948 99 224
    2 Ag 1678 1623 0.967 99 225
    3 Ag 1380 1342 0.973 99 226
    4 Au 1047 1023 0.977 99 227
    5 B1u 3173 2989 0.942 99 228
    6 B1u 1479 1444 0.976 99 229
    7 B2g 946 940 0.993 99 230
    8 B2u 3288 3105 0.944 99 231
    9 B2u 823 826 1.003 99 232
    10 B3g 3261 3086 0.946 99 233
    11 B3g 1245 1217 0.978 99 234
    12 B3u 976 949 0.973 99 235
N2H4 Hydrazine 1 A 3617 3398 0.939 100 236
    2 A 3509 3329 0.949 100 237
    3 A 1687 1642 0.973 100 238
    4 A 1339 1275 0.952 100 239
    5 A 1130 1076 0.952 100 240
    6 A 831 780 0.939 100 241
    7 A 426 377 0.884 100 242
    8 B 3621 3350 0.925 100 243
    9 B 3505 3314 0.946 100 244
    10 B 1675 1628 0.972 100 245
    11 B 1304 1275 0.978 100 246
    12 B 1002 966 0.964 100 247
CH3OH Methyl alcohol 1 A' 3855 3681 0.955 101 248
    2 A' 3182 3000 0.943 101 249
    3 A' 3053 2844 0.931 101 250
    4 A' 1536 1477 0.962 101 251
    5 A' 1492 1455 0.975 101 252
    6 A' 1372 1345 0.980 101 253
    7 A' 1089 1060 0.973 101 254
    8 A' 1057 1033 0.977 101 255
    9 A" 3124 2960 0.947 101 256
    10 A" 1526 1477 0.968 101 257
    11 A" 1184 1165 0.984 101 258
    12 A" 297 200 0.673 101 259
CH3SH Methanethiol 1 A' 3193 3000 0.940 102 260
    2 A' 3092 2931 0.948 102 261
    3 A' 2765 2597 0.939 102 262
    4 A' 1513 1475 0.975 102 263
    5 A' 1372 1335 0.973 102 264
    6 A' 1106 1074 0.971 102 265
    7 A' 812 803 0.989 102 266
    8 A' 736 708 0.962 102 267
    9 A" 3195 3000 0.939 102 268
    10 A" 1498 1430 0.955 102 269
    11 A" 991 976 0.985 102 270
CH3NH2 methyl amine 1 A' 3534 3361 0.951 103 271
    2 A' 3128 2961 0.947 103 272
    3 A' 3041 2820 0.927 103 273
    4 A' 1659 1623 0.978 103 274
    5 A' 1522 1473 0.968 103 275
    6 A' 1467 1430 0.975 103 276
    7 A' 1181 1130 0.957 103 277
    8 A' 1077 1044 0.969 103 278
    9 A' 841 780 0.928 103 279
    10 A" 3627 3427 0.945 103 280
    11 A" 3167 2985 0.942 103 281
    12 A" 1542 1485 0.963 103 282
    13 A" 1352 1335 0.987 103 283
    14 A" 977     103 284
    15 A" 298 268 0.901 103 285
CH3PH2 Methyl phosphine 1 A' 3188 3000 0.941 104 286
    2 A' 3082 2938 0.953 104 287
    3 A' 2454 2297 0.936 104 288
    4 A' 1492 1450 0.972 104 289
    5 A' 1332 1238 0.930 104 290
    6 A' 1133 1086 0.959 104 291
    7 A' 998 977 0.978 104 292
    8 A' 746 740 0.992 104 293
    9 A' 695 677 0.975 104 294
    10 A" 3174 2992 0.943 104 295
    11 A" 2463 2312 0.939 104 296
    12 A" 1499 1450 0.967 104 297
    13 A" 1047 1017 0.971 104 298
    15 A" 238 207 0.869 104 299
B2H6 Diborane 1 Ag 2669 2524 0.946 105 300
    2 Ag 2214 2104 0.950 105 301
    3 Ag 1224 1180 0.964 105 302
    4 Ag 828 794 0.959 105 303
    5 Au 868 833 0.960 105 304
    6 B1g 2750 2591 0.942 105 305
    7 B1g 950 915 0.963 105 306
    8 B1u 2046 1915 0.936 105 307
    9 B1u 1005 973 0.968 105 308
    10 B2g 1940 1768 0.911 105 309
    11 B2g 911 850 0.933 105 310
    12 B2u 2764 2612 0.945 105 311
    13 B2u 975 950 0.974 105 312
    14 B2u 368 368 1.000 105 313
    15 B3g 1071 1012 0.944 105 314
    16 B3u 2652 2525 0.952 105 315
    17 B3u 1772 1602 0.904 105 316
    18 B3u 1213 1177 0.971 105 317
C2H6 Ethane 1 A1g 3073 2954 0.961 106 318
    2 A1g 1432 1388 0.969 106 319
    3 A1g 1027 995 0.969 106 320
    4 A1u 316 289 0.914 106 321
    5 A2u 3075 2896 0.942 106 322
    6 A2u 1417 1379 0.973 106 323
    7 Eg 3147 2969 0.943 106 324
    8 Eg 1527 1468 0.962 106 325
    9 Eg 1232 1190 0.966 106 326
    10 Eu 3169 2985 0.942 106 327
    11 Eu 1526 1469 0.963 106 328
    12 Eu 829 822 0.992 106 329
CH3SiH3 methyl silane 1 A1 3074 2898 0.943 107 330
    2 A1 2274 2166 0.953 107 331
    3 A1 1296 1260 0.972 107 332
    4 A1 965 940 0.974 107 333
    5 A1 713 700 0.981 107 334
    6 A2 207 187 0.902 107 335
    7 E 3170 2982 0.941 107 336
    8 E 2275 2169 0.954 107 337
    9 E 1482 1403 0.947 107 338
    10 E 984 980 0.996 107 339
    11 E 895 868 0.970 107 340
    12 E 522 540 1.034 107 341
Si2H6 disilane 1 A1g 2270 2152 0.948 108 342
    2 A1g 942 909 0.965 108 343
    3 A1g 441 434 0.985 108 344
    4 A1u 141 131 0.927 108 345
    5 A2u 2263 2154 0.952 108 346
    6 A2u 866 844 0.974 108 347
    7 Eg 2273 2155 0.948 108 348
    8 Eg 964 929 0.964 108 349
    9 Eg 642 625 0.973 108 350
    10 Eu 2282 2179 0.955 108 351
    11 Eu 978 940 0.961 108 352
    12 Eu 371 379 1.021 108 353

How do we calculate the scaling factor? 2015 08 03 12:34

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