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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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
C2H4 Ethylene 1 Ag 3199 3026 0.946 3 17
    2 Ag 1701 1623 0.954 3 18
    3 Ag 1392 1342 0.964 3 19
    4 Au 1063 1023 0.962 3 20
    5 B1u 3184 2989 0.939 3 21
    6 B1u 1497 1444 0.965 3 22
    7 B2g 953 940 0.986 3 23
    8 B2u 3292 3105 0.943 3 24
    9 B2u 841 826 0.983 3 25
    10 B3g 3266 3086 0.945 3 26
    11 B3g 1253 1217 0.972 3 27
CHCCH2CH3 1-Butyne 22 A" 604 630 1.043 4 28
    23 A" 355 344 0.967 4 29
    24 A" 223 213 0.954 4 30
C3H6O 2-Propen-1-ol 1 A 3857 3675 0.953 5 31
    2 A 3279 3102 0.946 5 32
    3 A 3207 3022 0.942 5 33
    4 A 3186 2995 0.940 5 34
    5 A 3076 2934 0.954 5 35
    6 A 3029 2866 0.946 5 36
    19 A 930 885 0.952 5 37
    20 A 658 606 0.920 5 38
    22 A 338 377 1.117 5 39
    23 A 253 277 1.094 5 40
    24 A 114 188 1.652 5 41
    13 A 1235 1191 0.964 5 42
    14 A 1174 1132 0.964 5 43
    15 A 1059 1110 1.048 5 44
    16 A 1029 1038 1.009 5 45
    17 A 975 995 1.020 5 46
    18 A 952 919 0.966 5 47
    7 A 1723 1654 0.960 5 48
    8 A 1537 1453 0.945 5 49
    9 A 1490 1414 0.949 5 50
    10 A 1432 1384 0.966 5 51
    11 A 1326 1320 0.995 5 52
    12 A 1287 1293 1.005 5 53
CO2 Carbon dioxide 1 Σg 1335 1333 0.999 6 54
    2 Σu 2394 2349 0.981 6 55
    3 Πu 643 667 1.038 6 56
C4H6 Bicyclo[1.1.0]butane 19 B2 3215 3044 0.947 7 57
    20 B2 3109 2969 0.955 7 58
    21 B2 1520 1485 0.977 7 59
    22 B2 1337 1261 0.944 7 60
    23 B2 1124 1081 0.961 7 61
    24 B2 967 935 0.967 7 62
    13 A2 867 838 0.967 7 63
    14 B1 3283 3120 0.950 7 64
    15 B1 1183 1110 0.938 7 65
    16 B1 1156 1092 0.945 7 66
    17 B1 1020 980 0.961 7 67
    18 B1 758 737 0.972 7 68
    7 A1 868 839 0.966 7 69
    8 A1 686 657 0.958 7 70
    9 A1 421 423 1.004 7 71
    10 A2 1202 1172 0.975 7 72
    11 A2 1102 1063 0.964 7 73
    12 A2 936 909 0.971 7 74
    1 A1 3296 3131 0.950 7 75
    2 A1 3212 3044 0.948 7 76
    3 A1 3104 2935 0.945 7 77
    4 A1 1556 1501 0.965 7 78
    5 A1 1310 1266 0.966 7 79
    6 A1 1121 1081 0.964 7 80
C3H3NO Oxazole 1 A' 3353 3170 0.945 8 81
    2 A' 3335 3144 0.943 8 82
    3 A' 3318 3141 0.947 8 83
    4 A' 1580 1537 0.973 8 84
    5 A' 1537 1504 0.978 8 85
CH3CH(CH3)CH3 Isobutane 12 A2 211 198 0.939 9 86
    11 A2 967 966 0.999 9 87
    10 A2 1507 1475 0.979 9 88
    9 A2 3139 2962 0.944 9 89
    8 A1 439 426 0.971 9 90
    7 A1 810 797 0.983 9 91
    18 E 1426 1371 0.962 9 92
    17 E 1514 1475 0.974 9 93
    16 E 1532 1477 0.964 9 94
    15 E 3057 2894 0.947 9 95
    14 E 3130 2962 0.946 9 96
    13 E 3143 2962 0.943 9 97
    24 E 262     9 98
    23 E 366 367 1.002 9 99
    22 E 936 918 0.981 9 100
    21 E 990 966 0.976 9 101
    20 E 1210 1166 0.964 9 102
    19 E 1378 1330 0.965 9 103
    6 A1 1230 1177 0.957 9 104
    5 A1 1453 1394 0.960 9 105
    4 A1 1539 1477 0.960 9 106
    3 A1 3048 2880 0.945 9 107
    2 A1 3064 2904 0.948 9 108
    1 A1 3139 2962 0.944 9 109
CHONH2 formamide 12 A" 189 289 1.530 10 110
    11 A" 637 603 0.947 10 111
    10 A" 1040 1021 0.982 10 112
    9 A' 566 581 1.026 10 113
    8 A' 1061 1046 0.985 10 114
    7 A' 1282 1258 0.982 10 115
    6 A' 1429 1390 0.973 10 116
    5 A' 1639 1577 0.962 10 117
    4 A' 1789 1754 0.981 10 118
    3 A' 3031 2854 0.941 10 119
    2 A' 3627 3439 0.948 10 120
    1 A' 3776 3564 0.944 10 121
CH3NH2 methyl amine 12 A" 1546 1485 0.961 11 122
    11 A" 3163 2985 0.944 11 123
    10 A" 3647 3427 0.940 11 124
    9 A' 843 780 0.926 11 125
    8 A' 1076 1044 0.970 11 126
    7 A' 1186 1130 0.952 11 127
    15 A" 318 268 0.843 11 128
    14 A" 981     11 129
    13 A" 1361 1335 0.981 11 130
    6 A' 1485 1430 0.963 11 131
    5 A' 1527 1473 0.965 11 132
    4 A' 1691 1623 0.960 11 133
    3 A' 3024 2820 0.932 11 134
    2 A' 3121 2961 0.949 11 135
    1 A' 3552 3361 0.946 11 136
CH3CH2CH2CN Butanenitrile 12 A' 1130 1100 0.974 12 137
    11 A' 1322 1334 1.009 12 138
    10 A' 1409 1346 0.955 12 139
    9 A' 1444 1393 0.964 12 140
    8 A' 1498 1438 0.960 12 141
    7 A' 1521 1457 0.958 12 142
    18 A' 164     12 143
    17 A' 349 358 1.026 12 144
    16 A' 522 551 1.056 12 145
    15 A' 890 842 0.946 12 146
    14 A' 964 920 0.954 12 147
    13 A' 1064 1053 0.989 12 148
    24 A" 1276 1234 0.967 12 149
    23 A" 1343 1267 0.943 12 150
    22 A" 1527 1469 0.962 12 151
    21 A" 3121 2950 0.945 12 152
    20 A" 3137 2964 0.945 12 153
    19 A" 3154 2986 0.947 12 154
    30 A" 98     12 155
    29 A" 248     12 156
    28 A" 372 370 0.996 12 157
    27 A" 754 764 1.013 12 158
    26 A" 887 871 0.982 12 159
    25 A" 1144 1083 0.947 12 160
    6 A' 1534 1472 0.960 12 161
    5 A' 2291 2263 0.988 12 162
    4 A' 3072 2883 0.938 12 163
    3 A' 3082 2888 0.937 12 164
    2 A' 3093 2895 0.936 12 165
    1 A' 3158 2977 0.943 12 166
C2H4 Ethylene 12 B3u 982 949 0.967 13 167
CHCCH2CH3 1-Butyne 12 A' 855 840 0.982 14 168
    11 A' 1037 1008 0.972 14 169
    10 A' 1106 1070 0.968 14 170
    9 A' 1370 1322 0.965 14 171
    8 A' 1439 1385 0.963 14 172
    7 A' 1505 1446 0.961 14 173
    18 A" 1522 1462 0.960 14 174
    17 A" 3114 2939 0.944 14 175
    16 A" 3172 2988 0.942 14 176
    15 A' 199 197 0.987 14 177
    14 A' 513 509 0.992 14 178
    13 A' 614 634 1.032 14 179
    21 A" 798 782 0.979 14 180
    20 A" 1123 1090 0.970 14 181
    19 A" 1303 1261 0.968 14 182
    6 A' 1531 1470 0.960 14 183
    5 A' 2189 2116 0.967 14 184
    4 A' 3077     14 185
    3 A' 3084     14 186
    2 A' 3164 2988 0.944 14 187
    1 A' 3508 3332 0.950 14 188
CH3SH Methanethiol 11 A" 998 976 0.977 15 189
    10 A" 1497 1430 0.955 15 190
    9 A" 3193 3000 0.940 15 191
    8 A' 723 708 0.979 15 192
    7 A' 816 803 0.984 15 193
    6 A' 1123 1074 0.956 15 194
    5 A' 1404 1335 0.951 15 195
    4 A' 1513 1475 0.975 15 196
    3 A' 2745 2597 0.946 15 197
    2 A' 3100 2931 0.946 15 198
    1 A' 3198 3000 0.938 15 199
C3H3NO Oxazole 6 A' 1371 1324 0.966 16 200
    13 A' 913 854 0.935 16 201
    14 A" 856 907 1.059 16 202
    15 A" 829 830 1.002 16 203
    16 A" 748 750 1.002 16 204
    17 A" 657 647 0.985 16 205
    18 A" 616 607 0.986 16 206
    7 A' 1287 1252 0.973 16 207
    8 A' 1178 1139 0.967 16 208
    9 A' 1132 1086 0.960 16 209
    10 A' 1109 1078 0.972 16 210
    11 A' 1077 1046 0.971 16 211
    12 A' 921 899 0.976 16 212
C4H2 Diacetylene 1 Σg 3503 3293 0.940 17 213
    2 Σg 2247 2184 0.972 17 214
    3 Σg 914 874 0.956 17 215
    4 Σu 3504 3329 0.950 17 216
    5 Σu 2072 2020 0.975 17 217
    6 Πg 669 627 0.937 17 218
    7 Πg 613 482 0.786 17 219
    8 Πu 622 630 1.014 17 220
    9 Πu 260 231 0.890 17 221
C2N2 Cyanogen 1 Σg 2352 2330 0.991 18 222
    2 Σg 879 846 0.963 18 223
    3 Σu 2179 2158 0.990 18 224
    4 Πg 535 503 0.940 18 225
    5 Πu 243 234 0.962 18 226
C3H6O Oxetane 1 A1 3124 2959 0.947 19 227
    2 A1 3081 2930 0.951 19 228
    3 A1 1571 1473 0.938 19 229
    4 A1 1520 1461 0.961 19 230
    5 A1 1392 1342 0.964 19 231
    6 A1 1052 1134 1.078 19 232
    19 B2 3073 2966 0.965 19 233
    20 B2 1543 1508 0.978 19 234
    21 B2 1327 1458 1.099 19 235
    22 B2 1281 1363 1.064 19 236
    23 B2 1038 1228 1.183 19 237
    24 B2 959 936 0.976 19 238
    13 B1 3184 3007 0.944 19 239
    14 B1 3124 2940 0.941 19 240
    15 B1 1209 1225 1.013 19 241
    16 B1 1155 1142 0.988 19 242
    17 B1 780 836 1.072 19 243
    18 B1 59i 90 -1.529 19 244
    7 A1 929 1018 1.096 19 245
    8 A1 810 908 1.121 19 246
    9 A2 3126 3000 0.960 19 247
    10 A2 1249 1283 1.028 19 248
    11 A2 1168 1185 1.015 19 249
    12 A2 849 986 1.161 19 250
CH3F Methyl fluoride 1 A1 3094 2930 0.947 20 251
    2 A1 1505 1464 0.973 20 252
    3 A1 1045 1049 1.004 20 253
    4 E 3194 3006 0.941 20 254
    5 E 1523 1467 0.963 20 255
    6 E 1201 1182 0.984 20 256
H2CS Thioformaldehyde 1 A1 3125 2971 0.951 21 257
    2 A1 1531 1456 0.950 21 258
    3 A1 1079 1059 0.982 21 259
    4 B1 1039 990 0.953 21 260
    5 B2 3216 3025 0.941 21 261
    6 B2 1030 991 0.962 21 262
H2 Hydrogen diatomic 1 Σg 4527 4401 0.972 22 263
C3H5 Allyl radical 1 A1 3301 3114 0.943 23 264
    2 A1 3200 3048 0.952 23 265
    4 A1 1549 1488 0.961 23 266
    5 A1 1292 1245 0.964 23 267
    6 A1 1052 1066 1.013 23 268
    7 A1 430 427 0.992 23 269
    15 B2 1535 1463 0.953 23 270
    16 B2 1440 1389 0.965 23 271
    17 B2 1204 1182 0.982 23 272
    9 A2 557 549 0.986 23 273
    10 B1 1018 968 0.951 23 274
    11 B1 806 802 0.994 23 275
    12 B1 532 518 0.974 23 276
    13 B2 3299 3105 0.941 23 277
    14 B2 3194 3016 0.944 23 278
CN Cyano radical 1 Σ 2095 2069 0.987 24 279
CF3 Trifluoromethyl radical 4 E 495 509 1.027 25 280
    1 A1 1080 1089 1.008 25 281
    2 A1 689 701 1.018 25 282
    3 E 1249 1260 1.009 25 283
HCO Formyl radical 1 A' 2751 2434 0.885 26 284
    2 A' 1891 1868 0.988 26 285
    3 A' 1127 1081 0.959 26 286
C3H3 Propargyl radical 1 A1 3504 3322 0.948 27 287
    6 B1 671 687 1.025 27 288
    7 B1 458 490 1.070 27 289
OH Hydroxyl radical 1 Σ 3755 3738 0.996 28 290
NF2 Difluoroamino radical 1 A1 1082 1075 0.994 29 291
    2 A1 557 573 1.028 29 292
    3 B2 934 942 1.009 29 293
CCl carbon monochloride 1 Σ 863 877 1.016 30 294
SiH2Cl2 dichlorosilane 1 A1 2335 2224 0.953 31 295
    2 A1 979 954 0.974 31 296
    3 A1 525 527 1.003 31 297
    4 A1 188 188 1.002 31 298
    5 A2 727 710 0.977 31 299
    6 B1 2351 2237 0.952 31 300
    7 B1 606 602 0.994 31 301
    8 B2 906 876 0.967 31 302
    9 B2 588 590 1.003 31 303
LiCl lithium chloride 1 Σ 624 643 1.030 32 304
LiH Lithium Hydride 1 Σ 1412 1405 0.996 33 305
HCl Hydrogen chloride 1 Σ 3016 2991 0.992 34 306
NaCl Sodium Chloride 1 Σ 356 365 1.024 35 307
HF Hydrogen fluoride 1 Σ 4098 4138 1.010 36 308
NaF sodium fluoride 1 Σ 519 536 1.033 37 309
MgH2 magnesium dihydride 2 Σu 1642 1572 0.957 38 310
    3 Πu 454 440 0.968 38 311
H2O2 Hydrogen peroxide 1 A 3803 3599 0.946 39 312
    2 A 1445 1402 0.970 39 313
    3 A 920 877 0.954 39 314
    4 A 370 371 1.002 39 315
    5 B 3803 3608 0.949 39 316
    6 B 1297 1266 0.976 39 317
N2 Nitrogen diatomic 1 Σg 2345 2359 1.006 40 318
H2O Water 2 A1 1618 1595 0.986 41 319
    3 B2 3972 3756 0.946 41 320
    1 A1 3840 3657 0.952 41 321
F2 Fluorine diatomic 1 Σg 989 917 0.927 42 322
AlH3 aluminum trihydride 1 A1' 1970 1900 0.964 43 323
    2 A2" 723 698 0.965 43 324
    3 E' 1979 1883 0.951 43 325
    4 E' 811 783 0.966 43 326
H2S Hydrogen sulfide 3 B2 2773 2626 0.947 44 327
    2 A1 1243 1183 0.952 44 328
    1 A1 2751 2615 0.950 44 329
Cl2 Chlorine diatomic 1 Σg 525 560 1.066 45 330
NH3 Ammonia 4 E 1693 1627 0.961 46 331
    3 E 3675 3444 0.937 46 332
    2 A1 1022 950 0.929 46 333
    1 A1 3523 3337 0.947 46 334

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