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Release 18October 2016
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=FULL/6-31+G**

Scale factor How many Source
Molecules Vibrations
0.951 ± 0.037 213 3170 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' 3184 3000 0.942 1 2
    3 A' 3049 2844 0.933 1 3
    4 A' 1538 1477 0.960 1 4
    5 A' 1506 1455 0.966 1 5
    6 A' 1369 1345 0.982 1 6
    7 A' 1082 1060 0.980 1 7
    8 A' 1059 1033 0.976 1 8
    9 A" 3110 2960 0.952 1 9
    10 A" 1527 1477 0.968 1 10
    11 A" 1188 1165 0.980 1 11
    12 A" 319 200 0.626 1 12
CH4 Methane 1 A1 3074 2917 0.949 2 13
    2 E 1585 1534 0.968 2 14
    3 T2 3197 3019 0.944 2 15
    4 T2 1373 1306 0.951 2 16
C2H4 Ethylene 1 Ag 3200 3026 0.946 3 17
    2 Ag 1703 1623 0.953 3 18
    3 Ag 1393 1342 0.964 3 19
    4 Au 1064 1023 0.962 3 20
    5 B1u 3184 2989 0.939 3 21
    6 B1u 1498 1444 0.964 3 22
    7 B2g 955 940 0.984 3 23
    8 B2u 3292 3105 0.943 3 24
    9 B2u 841 826 0.982 3 25
    10 B3g 3266 3086 0.945 3 26
    11 B3g 1253 1217 0.972 3 27
    12 B3u 983 949 0.965 3 28
CH3NH2 methyl amine 1 A' 3553 3361 0.946 4 29
    2 A' 3121 2961 0.949 4 30
    3 A' 3025 2820 0.932 4 31
    4 A' 1691 1623 0.960 4 32
    5 A' 1528 1473 0.964 4 33
    6 A' 1486 1430 0.963 4 34
    7 A' 1187 1130 0.952 4 35
    8 A' 1077 1044 0.970 4 36
    9 A' 844 780 0.925 4 37
    10 A" 3648 3427 0.939 4 38
    11 A" 3164 2985 0.943 4 39
    12 A" 1547 1485 0.960 4 40
    13 A" 1362 1335 0.981 4 41
    14 A" 982     4 42
    15 A" 318 268 0.842 4 43
CH3SH Methanethiol 1 A' 3200 3000 0.937 5 44
    2 A' 3101 2931 0.945 5 45
    3 A' 2748 2597 0.945 5 46
    4 A' 1513 1475 0.975 5 47
    5 A' 1404 1335 0.951 5 48
    6 A' 1123 1074 0.956 5 49
    7 A' 816 803 0.984 5 50
    8 A' 723 708 0.980 5 51
    9 A" 3195 3000 0.939 5 52
    10 A" 1498 1430 0.955 5 53
    11 A" 998 976 0.978 5 54
CHONH2 formamide 1 A' 3776 3564 0.944 6 55
    2 A' 3627 3439 0.948 6 56
    3 A' 3031 2854 0.941 6 57
    4 A' 1790 1754 0.980 6 58
    5 A' 1640 1577 0.962 6 59
    6 A' 1429 1390 0.973 6 60
    7 A' 1282 1258 0.981 6 61
    8 A' 1061 1046 0.985 6 62
    9 A' 566 581 1.026 6 63
    10 A" 1041 1021 0.981 6 64
    11 A" 637 603 0.946 6 65
    12 A" 193 289 1.495 6 66
CH3CH(CH3)CH3 Isobutane 1 A1 3140 2962 0.943 7 67
    2 A1 3065 2904 0.948 7 68
    3 A1 3050 2880 0.944 7 69
    4 A1 1540 1477 0.959 7 70
    5 A1 1453 1394 0.959 7 71
    6 A1 1230 1177 0.957 7 72
    7 A1 811 797 0.983 7 73
    8 A1 439 426 0.971 7 74
    9 A2 3140 2962 0.943 7 75
    10 A2 1508 1475 0.978 7 76
    11 A2 968 966 0.998 7 77
    12 A2 212 198 0.934 7 78
    13 E 3144 2962 0.942 7 79
    14 E 3132 2962 0.946 7 80
    15 E 3058 2894 0.946 7 81
    16 E 1533 1477 0.964 7 82
    17 E 1514 1475 0.974 7 83
    18 E 1426 1371 0.961 7 84
    19 E 1378 1330 0.965 7 85
    20 E 1210 1166 0.963 7 86
    21 E 990 966 0.976 7 87
    22 E 937 918 0.980 7 88
    23 E 366 367 1.002 7 89
    24 E 262     7 90
CHCCH2CH3 1-Butyne 1 A' 3509 3332 0.950 8 91
    2 A' 3165 2988 0.944 8 92
    3 A' 3084     8 93
    4 A' 3077     8 94
    5 A' 2190 2116 0.966 8 95
    6 A' 1531 1470 0.960 8 96
    7 A' 1506 1446 0.960 8 97
    8 A' 1439 1385 0.962 8 98
    9 A' 1371 1322 0.965 8 99
    10 A' 1106 1070 0.967 8 100
    11 A' 1037 1008 0.972 8 101
    12 A' 856 840 0.982 8 102
    13 A' 617 634 1.027 8 103
    14 A' 515 509 0.988 8 104
    15 A' 200 197 0.982 8 105
    16 A" 3173 2988 0.942 8 106
    17 A" 3115 2939 0.944 8 107
    18 A" 1523 1462 0.960 8 108
    19 A" 1303 1261 0.968 8 109
    20 A" 1124 1090 0.970 8 110
    21 A" 799 782 0.979 8 111
    22 A" 608 630 1.036 8 112
    23 A" 358 344 0.960 8 113
    24 A" 224 213 0.950 8 114
C3H6O 2-Propen-1-ol 1 A 3858 3675 0.953 9 115
    2 A 3280 3102 0.946 9 116
    3 A 3208 3022 0.942 9 117
    4 A 3187 2995 0.940 9 118
    5 A 3077 2934 0.953 9 119
    6 A 3030 2866 0.946 9 120
    7 A 1724 1654 0.959 9 121
    8 A 1538 1453 0.945 9 122
    9 A 1490 1414 0.949 9 123
    10 A 1433 1384 0.966 9 124
    11 A 1327 1320 0.995 9 125
    12 A 1287 1293 1.004 9 126
    13 A 1235 1191 0.964 9 127
    14 A 1174 1132 0.964 9 128
    15 A 1059 1110 1.048 9 129
    16 A 1030 1038 1.008 9 130
    17 A 976 995 1.020 9 131
    18 A 953 919 0.964 9 132
    19 A 931 885 0.951 9 133
    20 A 659 606 0.920 9 134
    22 A 338 377 1.116 9 135
    23 A 254 277 1.092 9 136
    24 A 114 188 1.653 9 137
CH3CH2CH2CN Butanenitrile 1 A' 3159 2977 0.942 10 138
    2 A' 3094 2895 0.936 10 139
    3 A' 3083 2888 0.937 10 140
    4 A' 3073 2883 0.938 10 141
    5 A' 2293 2263 0.987 10 142
    6 A' 1534 1472 0.959 10 143
    7 A' 1522 1457 0.958 10 144
    8 A' 1499 1438 0.959 10 145
    9 A' 1445 1393 0.964 10 146
    10 A' 1410 1346 0.955 10 147
    11 A' 1322 1334 1.009 10 148
    12 A' 1130 1100 0.973 10 149
    13 A' 1065 1053 0.989 10 150
    14 A' 965 920 0.954 10 151
    15 A' 890 842 0.946 10 152
    16 A' 523 551 1.054 10 153
    17 A' 349 358 1.025 10 154
    18 A' 164     10 155
    19 A" 3156 2986 0.946 10 156
    20 A" 3138 2964 0.945 10 157
    21 A" 3122 2950 0.945 10 158
    22 A" 1528 1469 0.961 10 159
    23 A" 1344 1267 0.943 10 160
    24 A" 1277 1234 0.966 10 161
    25 A" 1145 1083 0.946 10 162
    26 A" 888 871 0.981 10 163
    27 A" 755 764 1.012 10 164
    28 A" 374 370 0.988 10 165
    29 A" 249     10 166
    30 A" 99     10 167
CO2 Carbon dioxide 1 Σg 1336 1333 0.998 11 168
    2 Σu 2396 2349 0.980 11 169
    3 Πu 647 667 1.031 11 170
C4H6 Bicyclo[1.1.0]butane 1 A1 3297 3131 0.950 12 171
    2 A1 3213 3044 0.947 12 172
    3 A1 3105 2935 0.945 12 173
    4 A1 1557 1501 0.964 12 174
    5 A1 1311 1266 0.966 12 175
    6 A1 1122 1081 0.963 12 176
    7 A1 869 839 0.965 12 177
    8 A1 688 657 0.955 12 178
    9 A1 422 423 1.001 12 179
    10 A2 1202 1172 0.975 12 180
    11 A2 1103 1063 0.964 12 181
    12 A2 937 909 0.970 12 182
    13 A2 867 838 0.967 12 183
    14 B1 3284 3120 0.950 12 184
    15 B1 1183 1110 0.938 12 185
    16 B1 1157 1092 0.944 12 186
    17 B1 1021 980 0.960 12 187
    18 B1 758 737 0.972 12 188
    19 B2 3216 3044 0.947 12 189
    20 B2 3110 2969 0.955 12 190
    21 B2 1521 1485 0.976 12 191
    22 B2 1337 1261 0.943 12 192
    23 B2 1125 1081 0.961 12 193
    24 B2 967 935 0.967 12 194
C4H8 cyclobutane 1 A1 3134 2951 0.942 13 195
    2 A1 3098 2862 0.924 13 196
    3 A1 1551 1468 0.947 13 197
    4 A1 1195 1153 0.965 13 198
    5 A1 1031 1004 0.973 13 199
    6 A1 221 199 0.902 13 200
    7 A2 1272 1260 0.991 13 201
    8 A2 969 941 0.971 13 202
    9 B1 1276 1231 0.965 13 203
    10 B1 1180 1142 0.968 13 204
    11 B1 956 928 0.970 13 205
    12 B2 3164 2973 0.940 13 206
    13 B2 3089 2934 0.950 13 207
    14 B2 1515 1440 0.950 13 208
    15 B2 910 883 0.970 13 209
    16 B2 638 625 0.980 13 210
    17 E 3147 2959 0.940 13 211
    18 E 3091 2862 0.926 13 212
    19 E 1510 1441 0.955 13 213
    20 E 1309 1252 0.956 13 214
    21 E 1262 1217 0.965 13 215
    22 E 929 893 0.962 13 216
    23 E 767 746 0.971 13 217
C3H4N2 1H-Imidazole 1 A' 3700 3517 0.951 14 218
    2 A' 3327 3143 0.945 14 219
    3 A' 3305 3123 0.945 14 220
    4 A' 3300 3110 0.942 14 221
    5 A' 1566 1448 0.924 14 222
    6 A' 1517 1404 0.926 14 223
    7 A' 1455 1328 0.913 14 224
    8 A' 1383 1265 0.914 14 225
    9 A' 1295 1188 0.917 14 226
    10 A' 1171 1098 0.937 14 227
    11 A' 1161 1062 0.915 14 228
    12 A' 1109 1013 0.913 14 229
    13 A' 1086 988 0.910 14 230
    14 A' 942 923 0.979 14 231
    15 A' 905 898 0.992 14 232
    16 A" 851 831 0.976 14 233
    17 A" 802 758 0.945 14 234
    18 A" 718 674 0.938 14 235
    19 A" 674 663 0.983 14 236
    20 A" 635 621 0.977 14 237
    21 A" 504 539 1.070 14 238
C3H3NO Oxazole 1 A' 3354 3170 0.945 15 239
    2 A' 3336 3144 0.943 15 240
    3 A' 3318 3141 0.947 15 241
    4 A' 1581 1537 0.972 15 242
    5 A' 1538 1504 0.978 15 243
    6 A' 1372 1324 0.965 15 244
    7 A' 1287 1252 0.972 15 245
    8 A' 1178 1139 0.967 15 246
    9 A' 1132 1086 0.959 15 247
    10 A' 1109 1078 0.972 15 248
    11 A' 1078 1046 0.971 15 249
    12 A' 922 899 0.975 15 250
    13 A' 914 854 0.935 15 251
    14 A" 858 907 1.057 15 252
    15 A" 830 830 1.000 15 253
    16 A" 750 750 1.000 15 254
    17 A" 658 647 0.984 15 255
    18 A" 616 607 0.985 15 256
CH2N4 1H-Tetrazole 1 A' 3692 3447 0.934 16 257
    2 A' 3339 3102 0.929 16 258
    3 A' 1506 1441 0.957 16 259
    4 A' 1468 1384 0.943 16 260
    5 A' 1270 1259 0.991 16 261
    6 A' 1263 1159 0.918 16 262
    7 A' 1152 1084 0.941 16 263
    8 A' 1068 1015 0.950 16 264
    9 A' 1052 1002 0.953 16 265
    10 A' 1008 969 0.961 16 266
    11 A' 965 925 0.959 16 267
    12 A" 844 906 1.073 16 268
    13 A" 725 663 0.915 16 269
    14 A" 685 658 0.960 16 270
    15 A" 566 578 1.020 16 271
C4H2 Diacetylene 1 Σg 3502 3293 0.940 17 272
    2 Σg 2249 2184 0.971 17 273
    3 Σg 915 874 0.955 17 274
    4 Σu 3503 3329 0.950 17 275
    5 Σu 2073 2020 0.975 17 276
    6 Πg 687 627 0.912 17 277
    7 Πg 617 482 0.782 17 278
    8 Πu 627 630 1.005 17 279
    9 Πu 263 231 0.879 17 280
C2N2 Cyanogen 1 Σg 2355 2330 0.989 18 281
    2 Σg 880 846 0.962 18 282
    3 Σu 2182 2158 0.989 18 283
    4 Πg 561 503 0.897 18 284
    5 Πu 247 234 0.946 18 285
C3H6O Oxetane 1 A1 3125 2959 0.947 19 286
    2 A1 3081 2930 0.951 19 287
    3 A1 1572 1473 0.937 19 288
    4 A1 1520 1461 0.961 19 289
    5 A1 1393 1342 0.963 19 290
    6 A1 1053 1134 1.077 19 291
    7 A1 930 1018 1.095 19 292
    8 A1 811 908 1.119 19 293
    9 A2 3127 3000 0.959 19 294
    10 A2 1249 1283 1.027 19 295
    11 A2 1169 1185 1.014 19 296
    12 A2 850 986 1.160 19 297
    13 B1 3185 3007 0.944 19 298
    14 B1 3125 2940 0.941 19 299
    15 B1 1209 1225 1.013 19 300
    16 B1 1156 1142 0.988 19 301
    17 B1 780 836 1.072 19 302
    18 B1 58i 90 -1.558 19 303
    19 B2 3074 2966 0.965 19 304
    20 B2 1543 1508 0.977 19 305
    21 B2 1328 1458 1.098 19 306
    22 B2 1282 1363 1.063 19 307
    23 B2 1039 1228 1.182 19 308
    24 B2 959 936 0.976 19 309
CH3F Methyl fluoride 1 A1 3095 2930 0.947 20 310
    2 A1 1506 1464 0.972 20 311
    3 A1 1045 1049 1.004 20 312
    4 E 3195 3006 0.941 20 313
    5 E 1524 1467 0.963 20 314
    6 E 1202 1182 0.983 20 315
CO Carbon monoxide 1 Σ 2152 2170 1.008 21 316
H2CS Thioformaldehyde 1 A1 3124 2971 0.951 22 317
    2 A1 1533 1456 0.950 22 318
    3 A1 1080 1059 0.980 22 319
    4 B1 1041 990 0.951 22 320
    5 B2 3214 3025 0.941 22 321
    6 B2 1030 991 0.962 22 322
H2 Hydrogen diatomic 1 Σg 4528 4401 0.972 23 323
C3H5 Allyl radical 1 A1 3299 3114 0.944 24 324
    2 A1 3199 3048 0.953 24 325
    4 A1 1550 1488 0.960 24 326
    5 A1 1292 1245 0.964 24 327
    6 A1 1053 1066 1.012 24 328
    7 A1 432 427 0.988 24 329
    9 A2 561 549 0.979 24 330
    10 B1 1019 968 0.950 24 331
    11 B1 808 802 0.992 24 332
    12 B1 535 518 0.968 24 333
    13 B2 3297 3105 0.942 24 334
    14 B2 3192 3016 0.945 24 335
    15 B2 1535 1463 0.953 24 336
    16 B2 1440 1389 0.965 24 337
    17 B2 1203 1182 0.982 24 338
CN Cyano radical 1 Σ 2096 2069 0.987 25 339
CF3 Trifluoromethyl radical 1 A1 1080 1089 1.009 26 340
    2 A1 688 701 1.018 26 341
    3 E 1248 1260 1.010 26 342
    4 E 496 509 1.026 26 343
HCO Formyl radical 1 A' 2752 2434 0.885 27 344
    2 A' 1892 1868 0.988 27 345
    3 A' 1127 1081 0.959 27 346
C3H3 Propargyl radical 1 A1 3505 3322 0.948 28 347
    6 B1 673 687 1.022 28 348
    7 B1 460 490 1.064 28 349
HO2 Hydroperoxy radical 1 A' 3649 3436 0.942 29 350
    2 A' 1424 1392 0.977 29 351
    3 A' 1169 1098 0.939 29 352
OH Hydroxyl radical 1 Σ 3757 3738 0.995 30 353
NF2 Difluoroamino radical 1 A1 1082 1075 0.993 31 354
    2 A1 557 573 1.028 31 355
    3 B2 934 942 1.009 31 356
CCl carbon monochloride 1 Σ 864 877 1.015 32 357
SiH2Cl2 dichlorosilane 1 A1 2339 2224 0.951 33 358
    2 A1 979 954 0.974 33 359
    3 A1 525 527 1.004 33 360
    4 A1 188 188 1.002 33 361
    5 A2 727 710 0.977 33 362
    6 B1 2355 2237 0.950 33 363
    7 B1 606 602 0.994 33 364
    8 B2 906 876 0.967 33 365
    9 B2 588 590 1.004 33 366
LiCl lithium chloride 1 Σ 623 643 1.031 34 367
LiH Lithium Hydride 1 Σ 1412 1405 0.995 35 368
HCl Hydrogen chloride 1 Σ 3015 2991 0.992 36 369
NaCl Sodium Chloride 1 Σ 356 365 1.025 37 370
HF Hydrogen fluoride 1 Σ 4098 4138 1.010 38 371
NH3 Ammonia 1 A1 3524 3337 0.947 39 372
    2 A1 1023 950 0.929 39 373
    3 E 3676 3444 0.937 39 374
    4 E 1693 1627 0.961 39 375
NaF sodium fluoride 1 Σ 519 536 1.032 40 376
MgH2 magnesium dihydride 2 Σu 1644 1572 0.956 41 377
    3 Πu 453 440 0.972 41 378
H2O2 Hydrogen peroxide 1 A 3804 3599 0.946 42 379
    2 A 1445 1402 0.970 42 380
    3 A 920 877 0.953 42 381
    4 A 370 371 1.004 42 382
    5 B 3804 3608 0.948 42 383
    6 B 1298 1266 0.976 42 384
N2 Nitrogen diatomic 1 Σg 2346 2359 1.005 43 385
H2O Water 1 A1 3842 3657 0.952 44 386
    2 A1 1617 1595 0.986 44 387
    3 B2 3974 3756 0.945 44 388
F2 Fluorine diatomic 1 Σg 989 917 0.927 45 389
Cl2 Chlorine diatomic 1 Σg 525 560 1.067 46 390
H2S Hydrogen sulfide 1 A1 2756 2615 0.949 47 391
    2 A1 1243 1183 0.952 47 392
    3 B2 2778 2626 0.945 47 393

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.

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