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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD(T)/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.967 ± 0.022 85 417 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4402 4161 0.945 1 1
LiH Lithium Hydride 1 Σ 1387 1360 0.980 2 2
Li2 Lithium diatomic 1 Σg 345 346 1.004 3 3
NaH sodium hydride 1 Σ 1129 1133 1.004 4 4
Na2 Sodium diatomic 1 Σg 151 158 1.041 5 5
BeH beryllium monohydride 1 Σ 2037 1987 0.975 6 6
BH Boron monohydride 1 Σ 2348 2269 0.966 7 7
CH Methylidyne 1 Σ 3098     8 8
C2 Carbon diatomic 1 Σg 1825 1827 1.002 9 9
SiH Silylidyne 1 Σ 2027 1971 0.972 10 10
CN Cyano radical 1 Σ 2099 2042 0.973 11 11
N2 Nitrogen diatomic 1 Σg 2333 2330 0.999 12 12
PH phosphorus monohydride 1 Σ 2350 2276 0.969 13 13
    1 Σ 2374 2319 0.977 13 14
P2 Phosphorus diatomic 1 Σg 765 775 1.013 14 15
OH Hydroxyl radical 1 Σ 3710 3570 0.962 15 16
LiO lithium oxide 1 Σ 790 799 1.012 16 17
BeO beryllium oxide 1 Σ 1457 1435 0.985 17 18
BO boron monoxide 1 Σ 1842 1862 1.011 18 19
CO Carbon monoxide 1 Σ 2132 2143 1.005 19 20
NaO sodium monoxide 1 Σ 470     20 21
HS Mercapto radical 1 Σ 2690 2599 0.966 21 22
SO Sulfur monoxide 1 Σ 1130 1138 1.007 22 23
    1 Σ 1074 1054 0.982 22 24
HF Hydrogen fluoride 1 Σ 4122 3961 0.961 23 25
LiF lithium fluoride 1 Σ 884 896 1.014 24 26
CF Fluoromethylidyne 1 Σ 1285 1286 1.001 25 27
F2 Fluorine diatomic 1 Σg 917 894 0.975 26 28
NaF sodium fluoride 1 Σ 530 529 0.997 27 29
SiF silicon monofluoride 1 Σ 831 848 1.020 28 30
SF Monosulfur monofluoride 1 Σ 821 829 1.010 29 31
HCl Hydrogen chloride 1 Σ 2990 2886 0.965 30 32
LiCl lithium chloride 1 Σ 627 634 1.011 31 33
ClF Chlorine monofluoride 1 Σ 771 773 1.004 32 34
NaCl Sodium Chloride 1 Σ 347 361 1.042 33 35
AlCl Aluminum monochloride 1 Σ 471 478 1.013 34 36
SCl sulfur monochloride 1 Σ 560 577 1.029 35 37
Cl2 Chlorine diatomic 1 Σg 541 554 1.024 36 38
BeH2 beryllium dihydride 2 Σu 2231 2159 0.968 37 39
    3 Πu 709 698 0.985 37 40
MgH2 magnesium dihydride 2 Σu 1623 1572 0.969 38 41
    3 Πu 438 440 1.003 38 42
SiH2 silicon dihydride 1 A1 2057 1996 0.970 39 43
    2 A1 1015 999 0.984 39 44
    3 B2 2057 1993 0.969 39 45
HCN Hydrogen cyanide 1 Σ 3432 3312 0.965 40 46
    2 Σ 2102 2089 0.994 40 47
    3 Π 716 712 0.994 40 48
H2O Water 1 A1 3809 3657 0.960 41 49
    2 A1 1644 1595 0.970 41 50
    3 B2 3918 3756 0.959 41 51
HBO Boron hydride oxide 1 Σ 2878 2850 0.990 42 52
    2 Σ 1805 1826 1.011 42 53
    3 Π 753 756 1.004 42 54
HO2 Hydroperoxy radical 1 A' 3638 3436 0.944 43 55
    2 A' 1424 1392 0.977 43 56
    3 A' 1106 1098 0.993 43 57
CO2 Carbon dioxide 1 Σg 1332 1333 1.000 44 58
    2 Σu 2363 2349 0.994 44 59
    3 Πu 660 667 1.010 44 60
N2O Nitrous oxide 1 Σ 2259 2224 0.985 45 61
    2 Σ 1275 1285 1.008 45 62
    3 Π 590 589 0.998 45 63
H2S Hydrogen sulfide 1 A1 2713 2615 0.964 46 64
    2 A1 1206 1183 0.981 46 65
    3 B2 2729 2626 0.962 46 66
OCS Carbonyl sulfide 1 Σ 2067 2062 0.998 47 67
    2 Σ 862 859 0.997 47 68
    3 Π 518 520 1.003 47 69
SO2 Sulfur dioxide 1 A1 1124 1151 1.025 48 70
    2 A1 504 518 1.028 48 71
    3 B2 1320 1362 1.032 48 72
BH3 boron trihydride 2 A2" 1158 1148 0.991 49 73
    3 E' 2695 2602 0.965 49 74
    4 E' 1217 1197 0.983 49 75
AlH3 aluminum trihydride 1 A1' 1931 1900 0.984 50 76
    2 A2" 714 698 0.977 50 77
    3 E' 1936 1883 0.972 50 78
    4 E' 789 783 0.993 50 79
C2H2 Acetylene 1 Σg 3503 3374 0.963 51 80
    2 Σg 1992 1974 0.991 51 81
    3 Σu 3395 3289 0.969 51 82
    4 Πg 591 612 1.036 51 83
    5 Πu 747 730 0.977 51 84
SiH3 Silyl radical 1 A1 2213 2136 0.965 52 85
    2 A1 763 728 0.955 52 86
    3 E 2249 2185 0.972 52 87
    4 E 934 922 0.988 52 88
NH3 Ammonia 1 A1 3463 3337 0.964 53 89
    2 A1 1063 950 0.893 53 90
    3 E 3592 3444 0.959 53 91
    4 E 1672 1627 0.973 53 92
C2N2 Cyanogen 1 Σg 2355 2330 0.989 54 93
    2 Σg 852 846 0.993 54 94
    3 Σu 2166 2158 0.996 54 95
    4 Πg 489 503 1.030 54 96
    5 Πu 230 234 1.018 54 97
PH3 Phosphine 1 A1 2404 2323 0.966 55 98
    2 A1 1009 992 0.983 55 99
    3 E 2413 2328 0.965 55 100
    4 E 1140 1118 0.981 55 101
H2CO Formaldehyde 1 A1 2927 2782 0.950 56 102
    2 A1 1762 1746 0.991 56 103
    3 A1 1528 1500 0.982 56 104
    4 B1 1181 1167 0.989 56 105
    5 B2 2994 2843 0.950 56 106
    6 B2 1260 1249 0.991 56 107
H2O2 Hydrogen peroxide 1 A 3773 3599 0.954 57 108
    2 A 1420 1402 0.987 57 109
    3 A 896 877 0.978 57 110
    4 A 375 371 0.989 57 111
    5 B 3773 3608 0.956 57 112
    6 B 1315 1266 0.963 57 113
H2CS Thioformaldehyde 1 A1 3081 2971 0.964 58 114
    2 A1 1489 1456 0.977 58 115
    3 A1 1061 1059 0.998 58 116
    4 B1 992 990 0.998 58 117
    5 B2 3171 3025 0.954 58 118
    6 B2 996 991 0.995 58 119
H2S2 Disulfane 1 A 2668 2556 0.958 59 120
    2 A 893 882 0.987 59 121
    3 A 512 515 1.006 59 122
    4 A 422 417 0.989 59 123
    5 B 2670 2559 0.958 59 124
    6 B 892 878 0.985 59 125
BF3 Borane, trifluoro- 1 A1' 889 888 0.999 60 126
    2 A2" 691 691 1.000 60 127
    3 E' 1470 1449 0.986 60 128
    4 E' 476 480 1.009 60 129
AlF3 Aluminum trifluoride 1 A1' 687 690 1.005 61 130
    2 A2" 297 297 1.000 61 131
    3 E' 949 935 0.985 61 132
    4 E' 243 263 1.083 61 133
ClF3 Chlorine trifluoride 1 A1 753 752 0.998 62 134
    2 A1 529 529 1.001 62 135
    3 A1 318 328 1.031 62 136
    4 B1 321 328 1.022 62 137
    5 B2 702 702 1.000 62 138
    6 B2 424 442 1.042 62 139
CH4 Methane 1 A1 3027 2917 0.964 63 140
    2 E 1573 1534 0.975 63 141
    3 T2 3147 3019 0.959 63 142
    4 T2 1350 1306 0.967 63 143
SiH4 Silane 1 A1 2248 2187 0.973 64 144
    2 E 982 975 0.993 64 145
    3 T2 2255 2191 0.972 64 146
    4 T2 926 914 0.987 64 147
NH2OH hydroxylamine 1 A' 3824 3650 0.955 65 148
    2 A' 3440 3294 0.958 65 149
    3 A' 1662 1605 0.966 65 150
    4 A' 1402 1353 0.966 65 151
    5 A' 1155 1115 0.966 65 152
    6 A' 919 895 0.974 65 153
    7 A" 3525 3359 0.953 65 154
    8 A" 1327 1295 0.975 65 155
    9 A" 406 386 0.950 65 156
HCOOH Formic acid 1 A' 3738 3570 0.955 66 157
    2 A' 3088 2943 0.953 66 158
    3 A' 1798 1770 0.984 66 159
    4 A' 1404 1387 0.988 66 160
    5 A' 1308 1229 0.939 66 161
    6 A' 1126 1105 0.981 66 162
    7 A' 625 625 1.000 66 163
    8 A" 1050 1033 0.984 66 164
    9 A" 667 638 0.956 66 165
CH3F Methyl fluoride 1 A1 3044 2930 0.963 67 166
    2 A1 1494 1464 0.980 67 167
    3 A1 1064 1049 0.986 67 168
    4 E 3134 3006 0.959 67 169
    5 E 1513 1467 0.969 67 170
    6 E 1201 1182 0.984 67 171
CH3Cl Methyl chloride 1 A1 3073 2966 0.965 68 172
    2 A1 1390 1355 0.975 68 173
    3 A1 739 732 0.991 68 174
    4 E 3175 3042 0.958 68 175
    5 E 1500 1455 0.970 68 176
    6 E 1038 1015 0.977 68 177
SiH2Cl2 dichlorosilane 1 A1 2290 2224 0.971 69 178
    2 A1 958 954 0.996 69 179
    3 A1 526 527 1.001 69 180
    4 A1 185 188 1.018 69 181
    5 A2 709 710 1.001 69 182
    6 B1 2306 2237 0.970 69 183
    7 B1 597 602 1.008 69 184
    8 B2 875 876 1.001 69 185
    9 B2 588 590 1.004 69 186
C2H4 Ethylene 1 Ag 3153 3026 0.960 70 187
    2 Ag 1664 1623 0.975 70 188
    3 Ag 1364 1342 0.984 70 189
    4 Au 1020 1023 1.003 70 190
    5 B1u 3134 2989 0.954 70 191
    6 B1u 1471 1444 0.981 70 192
    7 B2g 929 940 1.012 70 193
    8 B2u 3241 3105 0.958 70 194
    9 B2u 817 826 1.011 70 195
    10 B3g 3214 3086 0.960 70 196
    11 B3g 1240 1217 0.982 70 197
    12 B3u 959 949 0.990 70 198
N2H4 Hydrazine 1 A 3563 3398 0.954 71 199
    2 A 3468 3329 0.960 71 200
    3 A 1684 1642 0.975 71 201
    4 A 1338 1275 0.953 71 202
    5 A 1112 1076 0.967 71 203
    6 A 840 780 0.928 71 204
    7 A 403 377 0.934 71 205
    8 B 3567 3350 0.939 71 206
    9 B 3458 3314 0.958 71 207
    10 B 1671 1628 0.974 71 208
    11 B 1303 1275 0.979 71 209
    12 B 1020 966 0.947 71 210
CH3OH Methyl alcohol 1 A' 3840 3681 0.959 72 211
    2 A' 3127 3000 0.959 72 212
    3 A' 3009 2844 0.945 72 213
    4 A' 1521 1477 0.971 72 214
    5 A' 1483 1455 0.981 72 215
    6 A' 1378 1345 0.976 72 216
    7 A' 1081 1060 0.980 72 217
    8 A' 1052 1033 0.982 72 218
    9 A" 3068 2960 0.965 72 219
    10 A" 1512 1477 0.977 72 220
    11 A" 1175 1165 0.992 72 221
    12 A" 289 200 0.692 72 222
CHONH2 formamide 1 A' 3740 3564 0.953 73 223
    2 A' 3597 3439 0.956 73 224
    3 A' 2987 2854 0.955 73 225
    4 A' 1776 1754 0.987 73 226
    5 A' 1619 1577 0.974 73 227
    6 A' 1412 1390 0.985 73 228
    7 A' 1268 1258 0.992 73 229
    8 A' 1047 1046 0.999 73 230
    9 A' 559 581 1.039 73 231
    10 A" 1041 1021 0.981 73 232
    11 A" 626 603 0.963 73 233
    12 A" 90i 289 -3.194 73 234
CH3SH Methanethiol 1 A' 3147 3000 0.953 74 235
    2 A' 3056 2931 0.959 74 236
    3 A' 2703 2597 0.961 74 237
    4 A' 1501 1475 0.982 74 238
    5 A' 1365 1335 0.978 74 239
    6 A' 1099 1074 0.977 74 240
    7 A' 800 803 1.004 74 241
    8 A' 716 708 0.989 74 242
    9 A" 3150 3000 0.953 74 243
    10 A" 1488 1430 0.961 74 244
    11 A" 980 976 0.996 74 245
B2Cl4 Diboron tetrachloride 1 A1 1149 1122 0.976 75 246
    2 A1 404 401 0.992 75 247
    7 E 732 917 1.252 75 248
    8 E 492 512 1.041 75 249
    9 E 94 104 1.101 75 250
CH3NH2 methyl amine 1 A' 3492 3361 0.962 76 251
    2 A' 3076 2961 0.963 76 252
    3 A' 2996 2820 0.941 76 253
    4 A' 1661 1623 0.977 76 254
    5 A' 1509 1473 0.976 76 255
    6 A' 1459 1430 0.980 76 256
    7 A' 1177 1130 0.960 76 257
    8 A' 1059 1044 0.986 76 258
    9 A' 854 780 0.913 76 259
    10 A" 3573 3427 0.959 76 260
    11 A" 3112 2985 0.959 76 261
    12 A" 1529 1485 0.971 76 262
    13 A" 1352 1335 0.987 76 263
    14 A" 972     76 264
    15 A" 289 268 0.926 76 265
C2H4S Thiirane 1 A1 3136 3014 0.961 77 266
    2 A1 1499 1457 0.972 77 267
    5 A1 635 627 0.988 77 268
    11 B1 828 824 0.995 77 269
    12 B2 3132 3013 0.962 77 270
    14 B2 1066 1051 0.986 77 271
C2H6 Ethane 1 A1g 3032 2954 0.974 78 272
    2 A1g 1428 1388 0.972 78 273
    3 A1g 1010 995 0.985 78 274
    4 A1u 307 289 0.942 78 275
    5 A2u 3031 2896 0.956 78 276
    6 A2u 1412 1379 0.977 78 277
    7 Eg 3089 2969 0.961 78 278
    8 Eg 1514 1468 0.969 78 279
    9 Eg 1226 1190 0.971 78 280
    10 Eu 3113 2985 0.959 78 281
    11 Eu 1515 1469 0.970 78 282
    12 Eu 823 822 0.999 78 283
C3H5 Allyl radical 1 A1 3249 3114 0.958 79 284
    2 A1 3152 3048 0.967 79 285
    4 A1 1521 1488 0.978 79 286
    5 A1 1270 1245 0.980 79 287
    6 A1 1034 1066 1.031 79 288
    7 A1 420 427 1.017 79 289
    9 A2 542 549 1.014 79 290
    10 B1 993 968 0.975 79 291
    11 B1 794 802 1.009 79 292
    12 B1 518 518 1.000 79 293
    13 B2 3246 3105 0.957 79 294
    14 B2 3145 3016 0.959 79 295
    15 B2 1512 1463 0.968 79 296
    16 B2 1417 1389 0.980 79 297
    17 B2 1185 1182 0.998 79 298
Si2H6 disilane 1 A1g 2226 2152 0.967 80 299
    2 A1g 924 909 0.984 80 300
    3 A1g 437 434 0.995 80 301
    4 A1u 134 131 0.979 80 302
    5 A2u 2217 2154 0.972 80 303
    6 A2u 851 844 0.992 80 304
    7 Eg 2228 2155 0.967 80 305
    8 Eg 943 929 0.985 80 306
    9 Eg 632 625 0.989 80 307
    10 Eu 2237 2179 0.974 80 308
    11 Eu 957 940 0.982 80 309
    12 Eu 369 379 1.027 80 310
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 81 311
    2 A1' 1524 1479 0.970 81 312
    3 A1' 1208 1188 0.983 81 313
    4 A1" 1152 1126 0.977 81 314
    5 A2' 1077 1070 0.994 81 315
    6 A2" 3242 3103 0.957 81 316
    7 A2" 846 854 1.009 81 317
    8 E' 3140 3025 0.963 81 318
    9 E' 1474 1438 0.976 81 319
    10 E' 1047 1029 0.983 81 320
    11 E' 887 866 0.977 81 321
    12 E" 3222 3082 0.957 81 322
    13 E" 1208 1188 0.983 81 323
    14 E" 731 739 1.011 81 324
CH2CHCH3 Propene 1 A' 3222 3090 0.959 82 325
    2 A' 3142 3013 0.959 82 326
    3 A' 3129 2991 0.956 82 327
    4 A' 3105 2954 0.951 82 328
    5 A' 3022 2871 0.950 82 329
    6 A' 1688 1650 0.977 82 330
    7 A' 1505 1470 0.977 82 331
    8 A' 1451 1420 0.979 82 332
    9 A' 1410 1378 0.977 82 333
    10 A' 1317 1297 0.985 82 334
    11 A' 1191 1171 0.984 82 335
    12 A' 941 963 1.023 82 336
    13 A' 928 920 0.991 82 337
    14 A' 417 428 1.027 82 338
    15 A" 3083 2954 0.958 82 339
    16 A" 1492 1443 0.967 82 340
    17 A" 1068 1045 0.978 82 341
    18 A" 1009 991 0.982 82 342
    19 A" 920 912 0.991 82 343
    20 A" 580 578 0.996 82 344
    21 A" 207 174 0.840 82 345
C4H6 Bicyclo[1.1.0]butane 1 A1 3263 3131 0.960 83 346
    2 A1 3178 3044 0.958 83 347
    3 A1 3069 2935 0.956 83 348
    4 A1 1528 1501 0.982 83 349
    5 A1 1284 1266 0.986 83 350
    6 A1 1103 1081 0.980 83 351
    7 A1 863 839 0.973 83 352
    8 A1 655 657 1.003 83 353
    9 A1 410 423 1.029 83 354
    10 A2 1179 1172 0.994 83 355
    11 A2 1084 1063 0.981 83 356
    12 A2 920 909 0.988 83 357
    13 A2 861 838 0.974 83 358
    14 B1 3250 3120 0.960 83 359
    15 B1 1166 1110 0.952 83 360
    16 B1 1138 1092 0.960 83 361
    17 B1 994 980 0.986 83 362
    18 B1 747 737 0.986 83 363
    19 B2 3180 3044 0.957 83 364
    20 B2 3075 2969 0.965 83 365
    21 B2 1493 1485 0.994 83 366
    22 B2 1312 1261 0.962 83 367
    23 B2 1100 1081 0.983 83 368
    24 B2 941 935 0.994 83 369
C3H6O Oxetane 1 A1 3086 2959 0.959 84 370
    2 A1 3040 2930 0.964 84 371
    3 A1 1549 1473 0.951 84 372
    4 A1 1499 1461 0.975 84 373
    5 A1 1373 1342 0.978 84 374
    6 A1 1044 1134 1.086 84 375
    7 A1 925 1018 1.100 84 376
    8 A1 806 908 1.126 84 377
    9 A2 3083 3000 0.973 84 378
    10 A2 1236 1283 1.038 84 379
    11 A2 1164 1185 1.018 84 380
    12 A2 830 986 1.188 84 381
    13 B1 3145 3007 0.956 84 382
    14 B1 3081 2940 0.954 84 383
    15 B1 1198 1225 1.022 84 384
    16 B1 1145 1142 0.997 84 385
    17 B1 758 836 1.103 84 386
    18 B1 78i 90 -1.154 84 387
    19 B2 3033 2966 0.978 84 388
    20 B2 1520 1508 0.992 84 389
    21 B2 1313 1458 1.110 84 390
    22 B2 1256 1363 1.085 84 391
    23 B2 1034 1228 1.188 84 392
    24 B2 946 936 0.990 84 393
C3H8 Propane 1 A1 3101 2977 0.960 85 394
    2 A1 3027 2962 0.979 85 395
    3 A1 3021 2887 0.956 85 396
    4 A1 1520 1476 0.971 85 397
    5 A1 1498 1462 0.976 85 398
    6 A1 1423 1392 0.979 85 399
    7 A1 1182 1158 0.980 85 400
    8 A1 883 869 0.984 85 401
    9 A1 363 369 1.017 85 402
    10 A2 3087 2967 0.961 85 403
    11 A2 1499 1451 0.968 85 404
    12 A2 1320 1278 0.968 85 405
    13 A2 908 940 1.035 85 406
    14 A2 217 216 0.994 85 407
    15 B1 3098 2973 0.960 85 408
    16 B1 3055 2968 0.971 85 409
    17 B1 1517 1472 0.970 85 410
    18 B1 1218 1192 0.978 85 411
    19 B1 746 748 1.003 85 412
    20 B1 271 268 0.990 85 413
    21 B2 3098 2968 0.958 85 414
    22 B2 3019 2887 0.956 85 415
    23 B2 1505 1464 0.973 85 416
    24 B2 1408 1378 0.979 85 417
    25 B2 1369 1338 0.977 85 418
    26 B2 1071 1054 0.984 85 419
    27 B2 929 922 0.993 85 420

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