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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at B2PLYP/6-31+G**

Scale factor How many Source
Molecules Vibrations
0.952 ± 0.022 203 2898 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3OH Methyl alcohol 1 A' 3871 3681 0.951 1 1
    2 A' 3183 3000 0.943 1 2
    3 A' 3048 2844 0.933 1 3
    4 A' 1537 1477 0.961 1 4
    5 A' 1505 1455 0.967 1 5
    6 A' 1369 1345 0.982 1 6
    7 A' 1081 1060 0.980 1 7
    8 A' 1058 1033 0.976 1 8
    9 A" 3109 2960 0.952 1 9
    10 A" 1526 1477 0.968 1 10
    11 A" 1188 1165 0.981 1 11
    12 A" 319 200 0.626 1 12
CH4 Methane 1 A1 3074 2917 0.949 2 13
    2 E 1584 1534 0.968 2 14
    3 T2 3197 3019 0.944 2 15
    4 T2 1372 1306 0.952 2 16
C2H6 Ethane 1 A1g 3077 2954 0.960 3 17
    2 A1g 1454 1388 0.954 3 18
    3 A1g 1017 995 0.978 3 19
    4 A1u 318 289 0.909 3 20
    5 A2u 3075 2896 0.942 3 21
    6 A2u 1430 1379 0.964 3 22
    7 Eg 3138 2969 0.946 3 23
    8 Eg 1529 1468 0.960 3 24
    9 Eg 1240 1190 0.960 3 25
    10 Eu 3160 2985 0.945 3 26
    11 Eu 1531 1469 0.959 3 27
    12 Eu 834 822 0.986 3 28
C2H4 Ethylene 1 Ag 3199 3026 0.946 4 29
    2 Ag 1701 1623 0.954 4 30
    3 Ag 1392 1342 0.964 4 31
    4 Au 1063 1023 0.962 4 32
    5 B1u 3184 2989 0.939 4 33
    6 B1u 1497 1444 0.965 4 34
    7 B2g 953 940 0.986 4 35
    8 B2u 3292 3105 0.943 4 36
    9 B2u 841 826 0.983 4 37
    10 B3g 3266 3086 0.945 4 38
    11 B3g 1253 1217 0.972 4 39
    12 B3u 982 949 0.967 4 40
CH3NH2 methyl amine 1 A' 3552 3361 0.946 5 41
    2 A' 3121 2961 0.949 5 42
    3 A' 3024 2820 0.932 5 43
    4 A' 1691 1623 0.960 5 44
    5 A' 1527 1473 0.965 5 45
    6 A' 1485 1430 0.963 5 46
    7 A' 1186 1130 0.952 5 47
    8 A' 1076 1044 0.970 5 48
    9 A' 843 780 0.926 5 49
    10 A" 3647 3427 0.940 5 50
    11 A" 3163 2985 0.944 5 51
    12 A" 1546 1485 0.961 5 52
    13 A" 1361 1335 0.981 5 53
    14 A" 981     5 54
    15 A" 318 268 0.843 5 55
CH3SH Methanethiol 1 A' 3198 3000 0.938 6 56
    2 A' 3100 2931 0.946 6 57
    3 A' 2745 2597 0.946 6 58
    4 A' 1513 1475 0.975 6 59
    5 A' 1404 1335 0.951 6 60
    6 A' 1123 1074 0.956 6 61
    7 A' 816 803 0.984 6 62
    8 A' 723 708 0.979 6 63
    9 A" 3193 3000 0.940 6 64
    10 A" 1497 1430 0.955 6 65
    11 A" 998 976 0.977 6 66
C3H8 Propane 1 A1 3146 2977 0.946 7 67
    2 A1 3068 2962 0.966 7 68
    3 A1 3067 2887 0.941 7 69
    4 A1 1538 1476 0.960 7 70
    5 A1 1518 1462 0.963 7 71
    6 A1 1447 1392 0.962 7 72
    7 A1 1195 1158 0.969 7 73
    8 A1 888 869 0.979 7 74
    9 A1 370 369 0.996 7 75
    10 A2 3136 2967 0.946 7 76
    11 A2 1516 1451 0.957 7 77
    12 A2 1332 1278 0.960 7 78
    13 A2 922 940 1.020 7 79
    14 A2 222 216 0.972 7 80
    15 B1 3145 2973 0.945 7 81
    16 B1 3099 2968 0.958 7 82
    17 B1 1534 1472 0.960 7 83
    18 B1 1234 1192 0.966 7 84
    19 B1 762 748 0.982 7 85
    20 B1 277 268 0.967 7 86
    21 B2 3144 2968 0.944 7 87
    22 B2 3064 2887 0.942 7 88
    23 B2 1523 1464 0.961 7 89
    24 B2 1433 1378 0.962 7 90
    25 B2 1388 1338 0.964 7 91
    26 B2 1078 1054 0.978 7 92
    27 B2 943 922 0.978 7 93
CH3CH2SH ethanethiol 1 A' 3159 2966 0.939 8 94
    2 A' 3103 2872 0.925 8 95
    3 A' 3081 2872 0.932 8 96
    4 A' 2737 2580 0.942 8 97
    5 A' 1530 1453 0.950 8 98
    6 A' 1517 1453 0.958 8 99
    7 A' 1443 1385 0.960 8 100
    8 A' 1337 1309 0.979 8 101
    9 A' 1131 1097 0.970 8 102
    10 A' 1011 978 0.967 8 103
    11 A' 879 870 0.990 8 104
    12 A' 685 660 0.964 8 105
    13 A' 308 332 1.079 8 106
    14 A" 3172 2966 0.935 8 107
    15 A" 3150 2930 0.930 8 108
    16 A" 1519 1453 0.956 8 109
    17 A" 1288 1269 0.985 8 110
    18 A" 1068 1049 0.982 8 111
    19 A" 804 745 0.926 8 112
CHONH2 formamide 1 A' 3776 3564 0.944 9 113
    2 A' 3627 3439 0.948 9 114
    3 A' 3031 2854 0.941 9 115
    4 A' 1789 1754 0.981 9 116
    5 A' 1639 1577 0.962 9 117
    6 A' 1429 1390 0.973 9 118
    7 A' 1282 1258 0.982 9 119
    8 A' 1061 1046 0.985 9 120
    9 A' 566 581 1.026 9 121
    10 A" 1040 1021 0.982 9 122
    11 A" 637 603 0.947 9 123
    12 A" 189 289 1.530 9 124
CH3CH(CH3)CH3 Isobutane 1 A1 3139 2965 0.945 10 125
    2 A1 3064 2904 0.948 10 126
    3 A1 3048 2880 0.945 10 127
    4 A1 1539 1477 0.960 10 128
    5 A1 1453 1394 0.960 10 129
    6 A1 1230 1177 0.957 10 130
    7 A1 810 797 0.983 10 131
    8 A1 439 426 0.971 10 132
    9 A2 3139     10 133
    10 A2 1507     10 134
    11 A2 967     10 135
    12 A2 211 198 0.939 10 136
    13 E 3143 2962 0.943 10 137
    14 E 3130 2951 0.943 10 138
    15 E 3057 2887 0.944 10 139
    16 E 1532 1468 0.958 10 140
    17 E 1514 1459 0.964 10 141
    18 E 1426 1371 0.962 10 142
    19 E 1378 1330 0.965 10 143
    20 E 1210 1166 0.964 10 144
    21 E 990 961 0.971 10 145
    22 E 936 918 0.981 10 146
    23 E 366 367 1.002 10 147
    24 E 262 280 1.069 10 148
CHCCH2CH3 1-Butyne 1 A' 3508 3332 0.950 11 149
    2 A' 3164 2988 0.944 11 150
    3 A' 3084     11 151
    4 A' 3077     11 152
    5 A' 2189 2116 0.967 11 153
    6 A' 1531 1470 0.960 11 154
    7 A' 1505 1446 0.961 11 155
    8 A' 1439 1385 0.963 11 156
    9 A' 1370 1322 0.965 11 157
    10 A' 1106 1070 0.968 11 158
    11 A' 1037 1008 0.972 11 159
    12 A' 855 840 0.982 11 160
    13 A' 614 634 1.032 11 161
    14 A' 513 509 0.992 11 162
    15 A' 199 197 0.987 11 163
    16 A" 3172 2988 0.942 11 164
    17 A" 3114 2939 0.944 11 165
    18 A" 1522 1462 0.960 11 166
    19 A" 1303 1261 0.968 11 167
    20 A" 1123 1090 0.970 11 168
    21 A" 798 782 0.979 11 169
    22 A" 604 630 1.043 11 170
    23 A" 355 344 0.967 11 171
    24 A" 223 213 0.954 11 172
C3H6O 2-Propen-1-ol 1 A 3857 3675 0.953 12 173
    2 A 3279 3102 0.946 12 174
    3 A 3207 3022 0.942 12 175
    4 A 3186 2995 0.940 12 176
    5 A 3076 2934 0.954 12 177
    6 A 3029 2866 0.946 12 178
    7 A 1723 1654 0.960 12 179
    8 A 1537 1453 0.945 12 180
    9 A 1490 1414 0.949 12 181
    10 A 1432 1384 0.966 12 182
    11 A 1326 1320 0.995 12 183
    12 A 1287 1293 1.005 12 184
    13 A 1235 1191 0.964 12 185
    14 A 1174 1132 0.964 12 186
    15 A 1059 1110 1.048 12 187
    16 A 1029 1038 1.009 12 188
    17 A 975 995 1.020 12 189
    18 A 952 919 0.966 12 190
    19 A 930 885 0.952 12 191
    20 A 658 606 0.920 12 192
    22 A 338 377 1.117 12 193
    23 A 253 277 1.094 12 194
    24 A 114 188 1.652 12 195
CH3CH2CH2CN Butanenitrile 1 A' 3158 2977 0.943 13 196
    2 A' 3093 2895 0.936 13 197
    3 A' 3082 2888 0.937 13 198
    4 A' 3072 2883 0.938 13 199
    5 A' 2291 2263 0.988 13 200
    6 A' 1534 1472 0.960 13 201
    7 A' 1521 1457 0.958 13 202
    8 A' 1498 1438 0.960 13 203
    9 A' 1444 1393 0.964 13 204
    10 A' 1409 1346 0.955 13 205
    11 A' 1322 1334 1.009 13 206
    12 A' 1130 1100 0.974 13 207
    13 A' 1064 1053 0.989 13 208
    14 A' 964 920 0.954 13 209
    15 A' 890 842 0.946 13 210
    16 A' 522 551 1.056 13 211
    17 A' 349 358 1.026 13 212
    18 A' 164     13 213
    19 A" 3154 2986 0.947 13 214
    20 A" 3137 2964 0.945 13 215
    21 A" 3121 2950 0.945 13 216
    22 A" 1527 1469 0.962 13 217
    23 A" 1343 1267 0.943 13 218
    24 A" 1276 1234 0.967 13 219
    25 A" 1144 1083 0.947 13 220
    26 A" 887 871 0.982 13 221
    27 A" 754 764 1.013 13 222
    28 A" 372 370 0.996 13 223
    29 A" 248     13 224
    30 A" 98     13 225
C4H5N Pyrrole 1 A1 3713 3531 0.951 14 226
    2 A1 3312 3149 0.951 14 227
    3 A1 3290 3128 0.951 14 228
    4 A1 1517 1472 0.971 14 229
    5 A1 1442 1401 0.971 14 230
    6 A1 1177 1148 0.975 14 231
    7 A1 1109 1075 0.969 14 232
    8 A1 1048 1017 0.970 14 233
    9 A1 899 882 0.981 14 234
    10 A2 850 864 1.016 14 235
    11 A2 676 692 1.024 14 236
    12 A2 612 614 1.004 14 237
    13 B1 816 827 1.013 14 238
    14 B1 726 722 0.995 14 239
    15 B1 632 621 0.983 14 240
    16 B1 461 475 1.030 14 241
    17 B2 3306 3143 0.951 14 242
    18 B2 3279 3119 0.951 14 243
    19 B2 1586 1519 0.957 14 244
    20 B2 1476 1424 0.965 14 245
    21 B2 1327 1288 0.971 14 246
    22 B2 1176 1134 0.965 14 247
    23 B2 1080 1049 0.972 14 248
    24 B2 878 866 0.986 14 249
CO2 Carbon dioxide 1 Σg 1335 1333 0.999 15 250
    2 Σu 2394 2349 0.981 15 251
    3 Πu 643 667 1.038 15 252
C4H6 Bicyclo[1.1.0]butane 1 A1 3296 3131 0.950 16 253
    2 A1 3212 3044 0.948 16 254
    3 A1 3104 2935 0.945 16 255
    4 A1 1556 1501 0.965 16 256
    5 A1 1310 1266 0.966 16 257
    6 A1 1121 1081 0.964 16 258
    7 A1 868 839 0.966 16 259
    8 A1 686 657 0.958 16 260
    9 A1 421 423 1.004 16 261
    10 A2 1202 1172 0.975 16 262
    11 A2 1102 1063 0.964 16 263
    12 A2 936 909 0.971 16 264
    13 A2 867 838 0.967 16 265
    14 B1 3283 3120 0.950 16 266
    15 B1 1183 1110 0.938 16 267
    16 B1 1156 1092 0.945 16 268
    17 B1 1020 980 0.961 16 269
    18 B1 758 737 0.972 16 270
    19 B2 3215 3044 0.947 16 271
    20 B2 3109 2969 0.955 16 272
    21 B2 1520 1485 0.977 16 273
    22 B2 1337 1261 0.944 16 274
    23 B2 1124 1081 0.961 16 275
    24 B2 967 935 0.967 16 276
C3H3NO Oxazole 1 A' 3353 3170 0.945 17 277
    2 A' 3335 3144 0.943 17 278
    3 A' 3318 3141 0.947 17 279
    4 A' 1580 1537 0.973 17 280
    5 A' 1537 1504 0.978 17 281
    6 A' 1371 1324 0.966 17 282
    7 A' 1287 1252 0.973 17 283
    8 A' 1178 1139 0.967 17 284
    9 A' 1132 1086 0.960 17 285
    10 A' 1109 1078 0.972 17 286
    11 A' 1077 1046 0.971 17 287
    12 A' 921 899 0.976 17 288
    13 A' 913 854 0.935 17 289
    14 A" 856 907 1.059 17 290
    15 A" 829 830 1.002 17 291
    16 A" 748 750 1.002 17 292
    17 A" 657 647 0.985 17 293
    18 A" 616 607 0.986 17 294
N2H4 Hydrazine 1 A 3632 3398 0.936 18 295
    2 A 3517 3329 0.947 18 296
    3 A 1719 1642 0.955 18 297
    4 A 1338 1275 0.953 18 298
    5 A 1130 1076 0.952 18 299
    6 A 829 780 0.941 18 300
    7 A 463 377 0.815 18 301
    8 B 3635 3350 0.922 18 302
    9 B 3511 3314 0.944 18 303
    10 B 1700 1628 0.958 18 304
    11 B 1308 1275 0.974 18 305
    12 B 982 966 0.983 18 306
C4H2 Diacetylene 1 Σg 3503 3293 0.940 19 307
    2 Σg 2247 2184 0.972 19 308
    3 Σg 914 874 0.956 19 309
    4 Σu 3504 3329 0.950 19 310
    5 Σu 2072 2020 0.975 19 311
    6 Πg 669 627 0.937 19 312
    7 Πg 613 482 0.786 19 313
    8 Πu 622 630 1.014 19 314
    9 Πu 260 231 0.890 19 315
C2N2 Cyanogen 1 Σg 2352 2330 0.991 20 316
    2 Σg 879 846 0.963 20 317
    3 Σu 2179 2158 0.990 20 318
    4 Πg 535 503 0.940 20 319
    5 Πu 243 234 0.962 20 320
C3H6O Oxetane 1 A1 3124 2959 0.947 21 321
    2 A1 3081 2930 0.951 21 322
    3 A1 1571 1473 0.938 21 323
    4 A1 1520 1461 0.961 21 324
    5 A1 1392 1342 0.964 21 325
    6 A1 1052 1134 1.078 21 326
    7 A1 929 1018 1.096 21 327
    8 A1 810 908 1.121 21 328
    9 A2 3126 3000 0.960 21 329
    10 A2 1249 1283 1.028 21 330
    11 A2 1168 1185 1.015 21 331
    12 A2 849 986 1.161 21 332
    13 B1 3184 3007 0.944 21 333
    14 B1 3124 2940 0.941 21 334
    15 B1 1209 1225 1.013 21 335
    16 B1 1155 1142 0.988 21 336
    17 B1 780 836 1.072 21 337
    18 B1 59i 90 -1.529 21 338
    19 B2 3073 2966 0.965 21 339
    20 B2 1543 1508 0.978 21 340
    21 B2 1327 1458 1.099 21 341
    22 B2 1281 1363 1.064 21 342
    23 B2 1038 1228 1.183 21 343
    24 B2 959 936 0.976 21 344
CH3F Methyl fluoride 1 A1 3094 2930 0.947 22 345
    2 A1 1505 1464 0.973 22 346
    3 A1 1045 1049 1.004 22 347
    4 E 3194 3006 0.941 22 348
    5 E 1523 1467 0.963 22 349
    6 E 1201 1182 0.984 22 350
H2CS Thioformaldehyde 1 A1 3125 2971 0.951 23 351
    2 A1 1531 1456 0.950 23 352
    3 A1 1079 1059 0.982 23 353
    4 B1 1039 990 0.953 23 354
    5 B2 3216 3025 0.941 23 355
    6 B2 1030 991 0.962 23 356
H2 Hydrogen diatomic 1 Σg 4527 4401 0.972 24 357
C3H5 Allyl radical 1 A1 3301 3114 0.943 25 358
    2 A1 3200 3048 0.952 25 359
    4 A1 1549 1488 0.961 25 360
    5 A1 1292 1245 0.964 25 361
    6 A1 1052 1066 1.013 25 362
    7 A1 430 427 0.992 25 363
    9 A2 557 549 0.986 25 364
    10 B1 1018 968 0.951 25 365
    11 B1 806 802 0.994 25 366
    12 B1 532 518 0.974 25 367
    13 B2 3299 3105 0.941 25 368
    14 B2 3194 3016 0.944 25 369
    15 B2 1535 1463 0.953 25 370
    16 B2 1440 1389 0.965 25 371
    17 B2 1204 1182 0.982 25 372
CN Cyano radical 1 Σ 2095 2069 0.987 26 373
CF3 Trifluoromethyl radical 1 A1 1080 1089 1.008 27 374
    2 A1 689 701 1.018 27 375
    3 E 1249 1260 1.009 27 376
    4 E 495 509 1.027 27 377
HCO Formyl radical 1 A' 2751 2434 0.885 28 378
    2 A' 1891 1868 0.988 28 379
    3 A' 1127 1081 0.959 28 380
C3H3 Propargyl radical 1 A1 3504 3322 0.948 29 381
    6 B1 671 687 1.025 29 382
    7 B1 458 490 1.070 29 383
OH Hydroxyl radical 1 Σ 3755 3738 0.996 30 384
NF2 Difluoroamino radical 1 A1 1082 1075 0.994 31 385
    2 A1 557 573 1.028 31 386
    3 B2 934 942 1.009 31 387
CF Fluoromethylidyne 1 Σ 1268 1308 1.031 32 388
CCl carbon monochloride 1 Σ 863 877 1.016 33 389
SiH2Cl2 dichlorosilane 1 A1 2335 2224 0.953 34 390
    2 A1 979 954 0.974 34 391
    3 A1 525 527 1.003 34 392
    4 A1 188 188 1.002 34 393
    5 A2 727 710 0.977 34 394
    6 B1 2351 2237 0.952 34 395
    7 B1 606 602 0.994 34 396
    8 B2 906 876 0.967 34 397
    9 B2 588 590 1.003 34 398
LiCl lithium chloride 1 Σ 624 643 1.030 35 399
LiH Lithium Hydride 1 Σ 1412 1405 0.996 36 400
HCl Hydrogen chloride 1 Σ 3016 2991 0.992 37 401
NaCl Sodium Chloride 1 Σ 356 365 1.024 38 402
HF Hydrogen fluoride 1 Σ 4098 4138 1.010 39 403
NH3 Ammonia 1 A1 3523 3337 0.947 40 404
    2 A1 1022 950 0.929 40 405
    3 E 3675 3444 0.937 40 406
    4 E 1693 1627 0.961 40 407
NaF sodium fluoride 1 Σ 519 536 1.033 41 408
MgH2 magnesium dihydride 2 Σu 1642 1572 0.957 42 409
    3 Πu 454 440 0.968 42 410
H2O2 Hydrogen peroxide 1 A 3803 3599 0.946 43 411
    2 A 1445 1402 0.970 43 412
    3 A 920 877 0.954 43 413
    4 A 370 371 1.002 43 414
    5 B 3803 3608 0.949 43 415
    6 B 1297 1266 0.976 43 416
N2 Nitrogen diatomic 1 Σg 2345 2359 1.006 44 417
H2O Water 1 A1 3840 3657 0.952 45 418
    2 A1 1618 1595 0.986 45 419
    3 B2 3972 3756 0.946 45 420
F2 Fluorine diatomic 1 Σg 989 917 0.927 46 421
Cl2 Chlorine diatomic 1 Σg 525 560 1.066 47 422
H2S Hydrogen sulfide 1 A1 2751 2615 0.950 48 423
    2 A1 1243 1183 0.952 48 424
    3 B2 2773 2626 0.947 48 425
AlH3 aluminum trihydride 1 A1' 1970 1900 0.964 49 426
    2 A2" 723 698 0.965 49 427
    3 E' 1979 1883 0.951 49 428
    4 E' 811 783 0.966 49 429

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.

300
250
200
150
100
50
0
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