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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.948 ± 0.030 107 371 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4519 4161 0.921 1 1
LiH Lithium Hydride 1 Σ 1426 1360 0.954 2 2
Li2 Lithium diatomic 1 Σg 343 346 1.008 3 3
NaH sodium hydride 1 Σ 1154 1133 0.982 4 4
Na2 Sodium diatomic 1 Σg 156 158 1.010 5 5
BeH beryllium monohydride 1 Σ 2115 1987 0.939 6 6
MgH magnesium monohydride 1 Σ 1560 1432 0.918 7 7
BH Boron monohydride 1 Σ 2437 2269 0.931 8 8
AlH aluminum monohydride 1 Σ 1725 1625 0.942 9 9
CH Methylidyne 1 Σ 2952 2733 0.926 10 10
    1 Σ 3213     10 11
C2 Carbon diatomic 1 Σg 1887 1827 0.968 11 12
SiH Silylidyne 1 Σ 2104 1971 0.937 12 13
Si2 Silicon diatomic 1 Σg 522 507 0.970 13 14
NH Imidogen 1 Σ 3405 3126 0.918 14 15
CN Cyano radical 1 Σ 2917 2042 0.700 15 16
N2 Nitrogen diatomic 1 Σg 2205 2330 1.057 16 17
    1 Σg 1747 1733 0.992 16 18
SiN Silicon nitride 1 Σ 1540 1138 0.739 17 19
PH phosphorus monohydride 1 Σ 2436 2276 0.934 18 20
    1 Σ 2457 2319 0.944 18 21
CP Carbon monophosphide 1 Σ 1310 1226 0.936 19 22
PN Phosphorus mononitride 1 Σ 1200 1323 1.103 20 23
P2 Phosphorus diatomic 1 Σg 737 775 1.051 21 24
OH Hydroxyl radical 1 Σ 3823 3570 0.934 22 25
LiO lithium oxide 1 Σ 809 799 0.988 23 26
BeO beryllium oxide 1 Σ 1415 1435 1.014 24 27
BO boron monoxide 1 Σ 1918 1862 0.971 25 28
CO Carbon monoxide 1 Σ 2129 2143 1.007 26 29
    1 Σ 2536     26 30
NaO sodium monoxide 1 Σ 481     27 31
MgO magnesium oxide 1 Σ 1022 775 0.758 28 32
SiO Silicon monoxide 1 Σ 1198 1230 1.027 29 33
HS Mercapto radical 1 Σ 2767 2599 0.939 30 34
BeS beryllium sulfide 1 Σ 1001 986 0.984 31 35
BS boron sulfide 1 Σ 1217 1167 0.959 32 36
CS carbon monosulfide 1 Σ 1304 1272 0.975 33 37
SO Sulfur monoxide 1 Σ 1148 1138 0.991 34 38
    1 Σ 1032 1054 1.022 34 39
MgS magnesium sulfide 1 Σ 562 523 0.932 35 40
AlS Aluminum sulfide 1 Σ 707 610 0.863 36 41
SiS silicon monosulfide 1 Σ 753 744 0.988 37 42
S2 Sulfur diatomic 1 Σg 723 720 0.995 38 43
HF Hydrogen fluoride 1 Σ 4159 3961 0.953 39 44
LiF lithium fluoride 1 Σ 898 896 0.998 40 45
BeF Beryllium monofluoride 1 Σ 1253     41 46
CF Fluoromethylidyne 1 Σ 1331 1286 0.966 42 47
NF nitrogen fluoride 1 Σ 1181 1123 0.952 43 48
F2 Fluorine diatomic 1 Σg 1007 894 0.888 44 49
NaF sodium fluoride 1 Σ 531 529 0.995 45 50
MgF Magnesium monofluoride 1 Σ 712     46 51
AlF Aluminum monofluoride 1 Σ 794 793 0.998 47 52
SiF silicon monofluoride 1 Σ 853 848 0.994 48 53
PF phosphorus monofluoride 1 Σ 850 838 0.986 49 54
SF Monosulfur monofluoride 1 Σ 851 829 0.973 50 55
HCl Hydrogen chloride 1 Σ 3047 2886 0.947 51 56
LiCl lithium chloride 1 Σ 635 634 0.998 52 57
BeCl beryllium monochloride 1 Σ 846 847 1.001 53 58
BCl boron monochloride 1 Σ 857 829 0.967 54 59
CCl carbon monochloride 1 Σ 904 866 0.958 55 60
ClF Chlorine monofluoride 1 Σ 808 773 0.957 56 61
NaCl Sodium Chloride 1 Σ 352 361 1.026 57 62
MgCl magnesium monochloride 1 Σ 464     58 63
AlCl Aluminum monochloride 1 Σ 482 478 0.991 59 64
SiCl Clorosilylidyne 1 Σ 539 531 0.986 60 65
PCl phosphorus chloride 1 Σ 559 547 0.979 61 66
SCl sulfur monochloride 1 Σ 595 577 0.970 62 67
Cl2 Chlorine diatomic 1 Σg 583 554 0.951 63 68
BeH2 beryllium dihydride 2 Σu 2285 2159 0.945 64 69
    3 Πu 724 698 0.964 64 70
MgH2 magnesium dihydride 2 Σu 1664 1572 0.945 65 71
    3 Πu 446 440 0.985 65 72
SiH2 silicon dihydride 1 A1 2131 1996 0.937 66 73
    2 A1 1047 999 0.954 66 74
    3 B2 2129 1993 0.936 66 75
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 67 76
    2 Σ 2037 2089 1.026 67 77
    3 Π 722 712 0.986 67 78
H2O Water 1 A1 3855 3657 0.949 68 79
    2 A1 1643 1595 0.971 68 80
    3 B2 3978 3756 0.944 68 81
HBO Boron hydride oxide 1 Σ 2931 2850 0.972 69 82
    2 Σ 1812 1826 1.007 69 83
    3 Π 764 756 0.989 69 84
HO2 Hydroperoxy radical 1 A' 3690 3436 0.931 70 85
    2 A' 1460 1392 0.953 70 86
    3 A' 1240 1098 0.885 70 87
CO2 Carbon dioxide 1 Σg 1335 1333 0.999 71 88
    2 Σu 2421 2349 0.970 71 89
    3 Πu 664 667 1.004 71 90
N2O Nitrous oxide 1 Σ 2243 2224 0.992 72 91
    2 Σ 1300 1285 0.988 72 92
    3 Π 594 589 0.992 72 93
H2S Hydrogen sulfide 1 A1 2780 2615 0.941 73 94
    2 A1 1214 1183 0.974 73 95
    3 B2 2799 2626 0.938 73 96
SO2 Sulfur dioxide 1 A1 1123 1151 1.025 74 97
    2 A1 506 518 1.024 74 98
    3 B2 1340 1362 1.016 74 99
BH3 boron trihydride 2 A2" 1176 1148 0.976 75 100
    3 E' 2749 2602 0.946 75 101
    4 E' 1241 1197 0.965 75 102
AlH3 aluminum trihydride 1 A1' 1994 1900 0.953 76 103
    2 A2" 730 698 0.956 76 104
    3 E' 1994 1883 0.944 76 105
    4 E' 817 783 0.959 76 106
C2H2 Acetylene 1 Σg 3531 3374 0.955 77 107
    2 Σg 1978 1974 0.998 77 108
    3 Σu 3444 3289 0.955 77 109
    4 Πg 600 612 1.019 77 110
    5 Πu 752 730 0.971 77 111
SiH3 Silyl radical 1 A1 2280 2136 0.937 78 112
    2 A1 798 728 0.912 78 113
    3 E 2311 2185 0.946 78 114
    4 E 964 922 0.956 78 115
NH3 Ammonia 1 A1 3518 3337 0.948 79 116
    2 A1 1063 950 0.894 79 117
    3 E 3664 3444 0.940 79 118
    4 E 1676 1627 0.971 79 119
C2N2 Cyanogen 1 Σg 2251 2330 1.035 80 120
    2 Σg 863 846 0.981 80 121
    3 Σu 2064 2158 1.046 80 122
    4 Πg 513 503 0.981 80 123
    5 Πu 237 234 0.989 80 124
PH3 Phosphine 1 A1 2480 2323 0.937 81 125
    2 A1 1015 992 0.978 81 126
    3 E 2491 2328 0.934 81 127
    4 E 1161 1118 0.963 81 128
P4 Phosphorus tetramer 1 A1 619 601 0.971 82 129
    2 E 370 361 0.974 82 130
    3 T2 468 467 0.997 82 131
H2CO Formaldehyde 1 A1 2975 2782 0.935 83 132
    2 A1 1769 1746 0.987 83 133
    3 A1 1548 1500 0.969 83 134
    4 B1 1206 1167 0.968 83 135
    5 B2 3051 2843 0.932 83 136
    6 B2 1277 1249 0.978 83 137
H2O2 Hydrogen peroxide 1 A 3818 3599 0.943 84 138
    2 A 1435 1402 0.977 84 139
    3 A 936 877 0.937 84 140
    4 A 384 371 0.965 84 141
    5 B 3817 3608 0.945 84 142
    6 B 1330 1266 0.952 84 143
H2CS Thioformaldehyde 1 A1 3111 2971 0.955 85 144
    2 A1 1500 1456 0.970 85 145
    3 A1 1103 1059 0.960 85 146
    4 B1 1023 990 0.968 85 147
    5 B2 3207 3025 0.943 85 148
    6 B2 1012 991 0.979 85 149
H2S2 Disulfane 1 A 2732 2556 0.936 86 150
    2 A 914 882 0.965 86 151
    3 A 542 515 0.949 86 152
    4 A 447 417 0.933 86 153
    5 B 2734 2559 0.936 86 154
    6 B 911 878 0.964 86 155
BF3 Borane, trifluoro- 1 A1' 892 888 0.995 87 156
    2 A2" 695 691 0.994 87 157
    3 E' 1471 1449 0.985 87 158
    4 E' 480 480 1.000 87 159
AlF3 Aluminum trifluoride 1 A1' 695 690 0.993 88 160
    2 A2" 297 297 1.000 88 161
    3 E' 960 935 0.974 88 162
    4 E' 247 263 1.065 88 163
CH4 Methane 1 A1 3077 2917 0.948 89 164
    2 E 1586 1534 0.968 89 165
    3 T2 3215 3019 0.939 89 166
    4 T2 1351 1306 0.967 89 167
SiH4 Silane 1 A1 2305 2187 0.949 90 168
    2 E 1004 975 0.972 90 169
    3 T2 2308 2191 0.949 90 170
    4 T2 951 914 0.961 90 171
NH2OH hydroxylamine 1 A' 3868 3650 0.944 91 172
    2 A' 3499 3294 0.941 91 173
    3 A' 1672 1605 0.959 91 174
    4 A' 1408 1353 0.961 91 175
    5 A' 1161 1115 0.961 91 176
    6 A' 952 895 0.940 91 177
    7 A" 3595 3359 0.934 91 178
    8 A" 1341 1295 0.965 91 179
    9 A" 415 386 0.930 91 180
HCOOH Formic acid 1 A' 3764 3570 0.948 92 181
    2 A' 3130 2943 0.940 92 182
    3 A' 1809 1770 0.978 92 183
    4 A' 1415 1387 0.980 92 184
    5 A' 1312 1229 0.937 92 185
    6 A' 1136 1105 0.973 92 186
    7 A' 630 625 0.992 92 187
    8 A" 1066 1033 0.969 92 188
    9 A" 683 638 0.934 92 189
CH3F Methyl fluoride 1 A1 3093 2930 0.947 93 190
    2 A1 1509 1464 0.970 93 191
    3 A1 1088 1049 0.965 93 192
    4 E 3196 3006 0.941 93 193
    5 E 1525 1467 0.962 93 194
    6 E 1217 1182 0.971 93 195
CH3Cl Methyl chloride 1 A1 3116 2966 0.952 94 196
    2 A1 1396 1355 0.971 94 197
    3 A1 771 732 0.949 94 198
    4 E 3230 3042 0.942 94 199
    5 E 1505 1455 0.966 94 200
    6 E 1046 1015 0.970 94 201
SiH2Cl2 dichlorosilane 1 A1 2344 2224 0.949 95 202
    2 A1 985 954 0.969 95 203
    3 A1 541 527 0.974 95 204
    4 A1 189 188 0.993 95 205
    5 A2 729 710 0.973 95 206
    6 B1 2356 2237 0.949 95 207
    7 B1 612 602 0.984 95 208
    8 B2 899 876 0.974 95 209
    9 B2 603 590 0.979 95 210
C2H4 Ethylene 1 Ag 3197 3026 0.947 96 211
    2 Ag 1683 1623 0.964 96 212
    3 Ag 1383 1342 0.971 96 213
    4 Au 1076 1023 0.951 96 214
    5 B1u 3181 2989 0.940 96 215
    6 B1u 1482 1444 0.974 96 216
    7 B2g 964 940 0.975 96 217
    8 B2u 3296 3105 0.942 96 218
    9 B2u 828 826 0.998 96 219
    10 B3g 3271 3086 0.944 96 220
    11 B3g 1247 1217 0.976 96 221
    12 B3u 981 949 0.967 96 222
N2H4 Hydrazine 1 A 3633 3398 0.935 97 223
    2 A 3525 3329 0.944 97 224
    3 A 1691 1642 0.971 97 225
    4 A 1346 1275 0.947 97 226
    5 A 1142 1076 0.942 97 227
    6 A 843 780 0.925 97 228
    7 A 432 377 0.873 97 229
    8 B 3636 3350 0.921 97 230
    9 B 3521 3314 0.941 97 231
    10 B 1679 1628 0.970 97 232
    11 B 1310 1275 0.973 97 233
    12 B 1013 966 0.953 97 234
CH3OH Methyl alcohol 1 A' 3887 3681 0.947 98 235
    2 A' 3190 3000 0.940 98 236
    3 A' 3059 2844 0.930 98 237
    4 A' 1536 1477 0.962 98 238
    5 A' 1495 1455 0.973 98 239
    6 A' 1381 1345 0.974 98 240
    7 A' 1099 1060 0.964 98 241
    8 A' 1066 1033 0.969 98 242
    9 A" 3130 2960 0.946 98 243
    10 A" 1523 1477 0.970 98 244
    11 A" 1189 1165 0.980 98 245
    12 A" 301 200 0.665 98 246
CHONH2 formamide 1 A' 3782 3564 0.942 99 247
    2 A' 3630 3439 0.947 99 248
    3 A' 3023 2854 0.944 99 249
    4 A' 1800 1754 0.974 99 250
    5 A' 1619 1577 0.974 99 251
    6 A' 1429 1390 0.973 99 252
    7 A' 1285 1258 0.979 99 253
    8 A' 1057 1046 0.990 99 254
    9 A' 566 581 1.026 99 255
    10 A" 1053 1021 0.970 99 256
    11 A" 644 603 0.936 99 257
    12 A" 157 289 1.839 99 258
CH3SH Methanethiol 1 A' 3201 3000 0.937 100 259
    2 A' 3099 2931 0.946 100 260
    3 A' 2774 2597 0.936 100 261
    4 A' 1507 1475 0.979 100 262
    5 A' 1369 1335 0.975 100 263
    6 A' 1106 1074 0.971 100 264
    7 A' 812 803 0.989 100 265
    8 A' 740 708 0.956 100 266
    9 A" 3205 3000 0.936 100 267
    10 A" 1493 1430 0.958 100 268
    11 A" 987 976 0.988 100 269
CH3NH2 methyl amine 1 A' 3549 3361 0.947 101 270
    2 A' 3136 2961 0.944 101 271
    3 A' 3046 2820 0.926 101 272
    4 A' 1665 1623 0.975 101 273
    5 A' 1522 1473 0.968 101 274
    6 A' 1468 1430 0.974 101 275
    7 A' 1188 1130 0.952 101 276
    8 A' 1085 1044 0.962 101 277
    9 A' 853 780 0.915 101 278
    10 A" 3642 3427 0.941 101 279
    11 A" 3175 2985 0.940 101 280
    12 A" 1540 1485 0.964 101 281
    13 A" 1357 1335 0.984 101 282
    14 A" 982     101 283
    15 A" 307 268 0.874 101 284
C2H4S Thiirane 1 A1 3174 3014 0.949 102 285
    2 A1 1503 1457 0.969 102 286
    5 A1 660 627 0.951 102 287
    11 B1 837 824 0.984 102 288
    12 B2 3173 3013 0.950 102 289
    14 B2 1072 1051 0.980 102 290
C2H6 Ethane 1 A1g 3081 2954 0.959 103 291
    2 A1g 1431 1388 0.970 103 292
    3 A1g 1030 995 0.966 103 293
    4 A1u 313 289 0.923 103 294
    5 A2u 3083 2896 0.939 103 295
    6 A2u 1412 1379 0.976 103 296
    7 Eg 3157 2969 0.940 103 297
    8 Eg 1523 1468 0.964 103 298
    9 Eg 1230 1190 0.968 103 299
    10 Eu 3179 2985 0.939 103 300
    11 Eu 1522 1469 0.965 103 301
    12 Eu 827 822 0.994 103 302
C3H5 Allyl radical 1 A1 3319 3114 0.938 104 303
    2 A1 3212 3048 0.949 104 304
    4 A1 1553 1488 0.958 104 305
    5 A1 1315 1245 0.947 104 306
    6 A1 1071 1066 0.996 104 307
    7 A1 434 427 0.984 104 308
    9 A2 599 549 0.916 104 309
    10 B1 1078 968 0.898 104 310
    11 B1 871 802 0.920 104 311
    12 B1 564 518 0.918 104 312
    13 B2 3317 3105 0.936 104 313
    14 B2 3203 3016 0.942 104 314
    15 B2 1514 1463 0.966 104 315
    16 B2 1427 1389 0.973 104 316
    17 B2 1133 1182 1.043 104 317
Si2H6 disilane 1 A1g 2285 2152 0.942 105 318
    2 A1g 948 909 0.958 105 319
    3 A1g 444 434 0.979 105 320
    4 A1u 141 131 0.930 105 321
    5 A2u 2277 2154 0.946 105 322
    6 A2u 872 844 0.967 105 323
    7 Eg 2284 2155 0.943 105 324
    8 Eg 968 929 0.960 105 325
    9 Eg 647 625 0.967 105 326
    10 Eu 2293 2179 0.950 105 327
    11 Eu 982 940 0.957 105 328
    12 Eu 375 379 1.010 105 329
C4H6 Bicyclo[1.1.0]butane 1 A1 3305 3131 0.947 106 330
    2 A1 3227 3044 0.943 106 331
    3 A1 3111 2935 0.943 106 332
    4 A1 1535 1501 0.978 106 333
    5 A1 1299 1266 0.975 106 334
    6 A1 1113 1081 0.971 106 335
    7 A1 881 839 0.952 106 336
    8 A1 652 657 1.007 106 337
    9 A1 416 423 1.015 106 338
    10 A2 1189 1172 0.986 106 339
    11 A2 1087 1063 0.978 106 340
    12 A2 934 909 0.973 106 341
    13 A2 874 838 0.959 106 342
    14 B1 3293 3120 0.947 106 343
    15 B1 1176 1110 0.944 106 344
    16 B1 1142 1092 0.956 106 345
    17 B1 1003 980 0.977 106 346
    18 B1 759 737 0.970 106 347
    19 B2 3230 3044 0.942 106 348
    20 B2 3120 2969 0.952 106 349
    21 B2 1498 1485 0.991 106 350
    22 B2 1328 1261 0.950 106 351
    23 B2 1121 1081 0.964 106 352
    24 B2 953 935 0.981 106 353
C3H8 Propane 1 A1 3164 2977 0.941 107 354
    2 A1 3079 2962 0.962 107 355
    3 A1 3069 2887 0.941 107 356
    4 A1 1527 1476 0.967 107 357
    5 A1 1504 1462 0.972 107 358
    6 A1 1424 1392 0.978 107 359
    7 A1 1189 1158 0.974 107 360
    8 A1 900 869 0.966 107 361
    9 A1 367 369 1.004 107 362
    10 A2 3153 2967 0.941 107 363
    11 A2 1506 1451 0.964 107 364
    12 A2 1326 1278 0.964 107 365
    13 A2 913 940 1.029 107 366
    14 A2 224 216 0.964 107 367
    15 B1 3162 2973 0.940 107 368
    16 B1 3119 2968 0.951 107 369
    17 B1 1524 1472 0.966 107 370
    18 B1 1221 1192 0.976 107 371
    19 B1 755 748 0.991 107 372
    20 B1 281 268 0.954 107 373
    21 B2 3163 2968 0.938 107 374
    22 B2 3069 2887 0.941 107 375
    23 B2 1512 1464 0.968 107 376
    24 B2 1409 1378 0.978 107 377
    25 B2 1369 1338 0.977 107 378
    26 B2 1089 1054 0.968 107 379
    27 B2 935 922 0.986 107 380

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