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

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