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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
CH3NH2 methyl amine 1 A' 3552 3361 0.946 3 17
    2 A' 3121 2961 0.949 3 18
    3 A' 3024 2820 0.932 3 19
    4 A' 1691 1623 0.960 3 20
    5 A' 1527 1473 0.965 3 21
    6 A' 1485 1430 0.963 3 22
    7 A' 1186 1130 0.952 3 23
    8 A' 1076 1044 0.970 3 24
    9 A' 843 780 0.926 3 25
    10 A" 3647 3427 0.940 3 26
    11 A" 3163 2985 0.944 3 27
    12 A" 1546 1485 0.961 3 28
    13 A" 1361 1335 0.981 3 29
    14 A" 981     3 30
    15 A" 318 268 0.843 3 31
CHONH2 formamide 1 A' 3776 3564 0.944 4 32
    2 A' 3627 3439 0.948 4 33
    3 A' 3031 2854 0.941 4 34
    4 A' 1789 1754 0.981 4 35
    5 A' 1639 1577 0.962 4 36
    6 A' 1429 1390 0.973 4 37
    7 A' 1282 1258 0.982 4 38
    8 A' 1061 1046 0.985 4 39
    9 A' 566 581 1.026 4 40
    10 A" 1040 1021 0.982 4 41
    11 A" 637 603 0.947 4 42
    12 A" 189 289 1.530 4 43
CH3CH(CH3)CH3 Isobutane 1 A1 3139 2962 0.944 5 44
    2 A1 3064 2904 0.948 5 45
    3 A1 3048 2880 0.945 5 46
    4 A1 1539 1477 0.960 5 47
    5 A1 1453 1394 0.960 5 48
    6 A1 1230 1177 0.957 5 49
    7 A1 810 797 0.983 5 50
    8 A1 439 426 0.971 5 51
    9 A2 3139 2962 0.944 5 52
    10 A2 1507 1475 0.979 5 53
    11 A2 967 966 0.999 5 54
    12 A2 211 198 0.939 5 55
    13 E 3143 2962 0.943 5 56
    14 E 3130 2962 0.946 5 57
    15 E 3057 2894 0.947 5 58
    16 E 1532 1477 0.964 5 59
    17 E 1514 1475 0.974 5 60
    18 E 1426 1371 0.962 5 61
    19 E 1378 1330 0.965 5 62
    20 E 1210 1166 0.964 5 63
    21 E 990 966 0.976 5 64
    22 E 936 918 0.981 5 65
    23 E 366 367 1.002 5 66
    24 E 262     5 67
CHCCH2CH3 1-Butyne 1 A' 3508 3332 0.950 6 68
    2 A' 3164 2988 0.944 6 69
    3 A' 3084     6 70
    4 A' 3077     6 71
    5 A' 2189 2116 0.967 6 72
    6 A' 1531 1470 0.960 6 73
    7 A' 1505 1446 0.961 6 74
    8 A' 1439 1385 0.963 6 75
    9 A' 1370 1322 0.965 6 76
    10 A' 1106 1070 0.968 6 77
    11 A' 1037 1008 0.972 6 78
    12 A' 855 840 0.982 6 79
    13 A' 614 634 1.032 6 80
    14 A' 513 509 0.992 6 81
    15 A' 199 197 0.987 6 82
    16 A" 3172 2988 0.942 6 83
    17 A" 3114 2939 0.944 6 84
    18 A" 1522 1462 0.960 6 85
    19 A" 1303 1261 0.968 6 86
    20 A" 1123 1090 0.970 6 87
    21 A" 798 782 0.979 6 88
    22 A" 604 630 1.043 6 89
    23 A" 355 344 0.967 6 90
    24 A" 223 213 0.954 6 91
C3H6O 2-Propen-1-ol 1 A 3857 3675 0.953 7 92
    2 A 3279 3102 0.946 7 93
    3 A 3207 3022 0.942 7 94
    4 A 3186 2995 0.940 7 95
    5 A 3076 2934 0.954 7 96
    6 A 3029 2866 0.946 7 97
    7 A 1723 1654 0.960 7 98
    8 A 1537 1453 0.945 7 99
    9 A 1490 1414 0.949 7 100
    10 A 1432 1384 0.966 7 101
    11 A 1326 1320 0.995 7 102
    12 A 1287 1293 1.005 7 103
    13 A 1235 1191 0.964 7 104
    14 A 1174 1132 0.964 7 105
    15 A 1059 1110 1.048 7 106
    16 A 1029 1038 1.009 7 107
    17 A 975 995 1.020 7 108
    18 A 952 919 0.966 7 109
    19 A 930 885 0.952 7 110
    20 A 658 606 0.920 7 111
    22 A 338 377 1.117 7 112
    23 A 253 277 1.094 7 113
    24 A 114 188 1.652 7 114
CH3CH2CH2CN Butanenitrile 1 A' 3158 2977 0.943 8 115
    2 A' 3093 2895 0.936 8 116
    3 A' 3082 2888 0.937 8 117
    4 A' 3072 2883 0.938 8 118
    5 A' 2291 2263 0.988 8 119
    6 A' 1534 1472 0.960 8 120
    7 A' 1521 1457 0.958 8 121
    8 A' 1498 1438 0.960 8 122
    9 A' 1444 1393 0.964 8 123
    10 A' 1409 1346 0.955 8 124
    11 A' 1322 1334 1.009 8 125
    12 A' 1130 1100 0.974 8 126
    13 A' 1064 1053 0.989 8 127
    14 A' 964 920 0.954 8 128
    15 A' 890 842 0.946 8 129
    16 A' 522 551 1.056 8 130
    17 A' 349 358 1.026 8 131
    18 A' 164     8 132
    19 A" 3154 2986 0.947 8 133
    20 A" 3137 2964 0.945 8 134
    21 A" 3121 2950 0.945 8 135
    22 A" 1527 1469 0.962 8 136
    23 A" 1343 1267 0.943 8 137
    24 A" 1276 1234 0.967 8 138
    25 A" 1144 1083 0.947 8 139
    26 A" 887 871 0.982 8 140
    27 A" 754 764 1.013 8 141
    28 A" 372 370 0.996 8 142
    29 A" 248     8 143
    30 A" 98     8 144
C4H6 Bicyclo[1.1.0]butane 1 A1 3296 3131 0.950 9 145
    2 A1 3212 3044 0.948 9 146
    3 A1 3104 2935 0.945 9 147
    4 A1 1556 1501 0.965 9 148
    5 A1 1310 1266 0.966 9 149
    6 A1 1121 1081 0.964 9 150
    7 A1 868 839 0.966 9 151
    8 A1 686 657 0.958 9 152
    9 A1 421 423 1.004 9 153
    10 A2 1202 1172 0.975 9 154
    11 A2 1102 1063 0.964 9 155
    12 A2 936 909 0.971 9 156
    13 A2 867 838 0.967 9 157
    14 B1 3283 3120 0.950 9 158
    15 B1 1183 1110 0.938 9 159
    16 B1 1156 1092 0.945 9 160
    17 B1 1020 980 0.961 9 161
    18 B1 758 737 0.972 9 162
    19 B2 3215 3044 0.947 9 163
    20 B2 3109 2969 0.955 9 164
    21 B2 1520 1485 0.977 9 165
    22 B2 1337 1261 0.944 9 166
    23 B2 1124 1081 0.961 9 167
    24 B2 967 935 0.967 9 168
C3H3NO Oxazole 1 A' 3353 3170 0.945 10 169
    2 A' 3335 3144 0.943 10 170
    3 A' 3318 3141 0.947 10 171
    4 A' 1580 1537 0.973 10 172
    5 A' 1537 1504 0.978 10 173
    6 A' 1371 1324 0.966 10 174
    7 A' 1287 1252 0.973 10 175
    8 A' 1178 1139 0.967 10 176
    9 A' 1132 1086 0.960 10 177
    10 A' 1109 1078 0.972 10 178
    11 A' 1077 1046 0.971 10 179
    12 A' 921 899 0.976 10 180
    13 A' 913 854 0.935 10 181
    14 A" 856 907 1.059 10 182
    15 A" 829 830 1.002 10 183
    16 A" 748 750 1.002 10 184
    17 A" 657 647 0.985 10 185
    18 A" 616 607 0.986 10 186
C4H2 Diacetylene 1 Σg 3503 3293 0.940 11 187
    2 Σg 2247 2184 0.972 11 188
    3 Σg 914 874 0.956 11 189
    4 Σu 3504 3329 0.950 11 190
    5 Σu 2072 2020 0.975 11 191
    6 Πg 669 627 0.937 11 192
    7 Πg 613 482 0.786 11 193
    8 Πu 622 630 1.014 11 194
    9 Πu 260 231 0.890 11 195
C2N2 Cyanogen 1 Σg 2352 2330 0.991 12 196
    2 Σg 879 846 0.963 12 197
    3 Σu 2179 2158 0.990 12 198
    4 Πg 535 503 0.940 12 199
    5 Πu 243 234 0.962 12 200
C3H6O Oxetane 1 A1 3124 2959 0.947 13 201
    2 A1 3081 2930 0.951 13 202
    3 A1 1571 1473 0.938 13 203
    4 A1 1520 1461 0.961 13 204
    5 A1 1392 1342 0.964 13 205
    6 A1 1052 1134 1.078 13 206
    7 A1 929 1018 1.096 13 207
    8 A1 810 908 1.121 13 208
    9 A2 3126 3000 0.960 13 209
    10 A2 1249 1283 1.028 13 210
    11 A2 1168 1185 1.015 13 211
    12 A2 849 986 1.161 13 212
    13 B1 3184 3007 0.944 13 213
    14 B1 3124 2940 0.941 13 214
    15 B1 1209 1225 1.013 13 215
    16 B1 1155 1142 0.988 13 216
    17 B1 780 836 1.072 13 217
    18 B1 59i 90 -1.529 13 218
    19 B2 3073 2966 0.965 13 219
    20 B2 1543 1508 0.978 13 220
    21 B2 1327 1458 1.099 13 221
    22 B2 1281 1363 1.064 13 222
    23 B2 1038 1228 1.183 13 223
    24 B2 959 936 0.976 13 224
H2 Hydrogen diatomic 1 Σg 4527 4401 0.972 14 225
C3H5 Allyl radical 1 A1 3301 3114 0.943 15 226
    2 A1 3200 3048 0.952 15 227
    4 A1 1549 1488 0.961 15 228
    5 A1 1292 1245 0.964 15 229
    6 A1 1052 1066 1.013 15 230
    7 A1 430 427 0.992 15 231
    9 A2 557 549 0.986 15 232
    10 B1 1018 968 0.951 15 233
    11 B1 806 802 0.994 15 234
    12 B1 532 518 0.974 15 235
    13 B2 3299 3105 0.941 15 236
    14 B2 3194 3016 0.944 15 237
    15 B2 1535 1463 0.953 15 238
    16 B2 1440 1389 0.965 15 239
    17 B2 1204 1182 0.982 15 240
CN Cyano radical 1 Σ 2095 2069 0.987 16 241
CF3 Trifluoromethyl radical 1 A1 1080 1089 1.008 17 242
    2 A1 689 701 1.018 17 243
    3 E 1249 1260 1.009 17 244
    4 E 495 509 1.027 17 245
HCO Formyl radical 1 A' 2751 2434 0.885 18 246
    2 A' 1891 1868 0.988 18 247
    3 A' 1127 1081 0.959 18 248
C3H3 Propargyl radical 1 A1 3504 3322 0.948 19 249
    6 B1 671 687 1.025 19 250
    7 B1 458 490 1.070 19 251
OH Hydroxyl radical 1 Σ 3755 3738 0.996 20 252
NF2 Difluoroamino radical 1 A1 1082 1075 0.994 21 253
    2 A1 557 573 1.028 21 254
    3 B2 934 942 1.009 21 255
CCl carbon monochloride 1 Σ 863 877 1.016 22 256
SiH2Cl2 dichlorosilane 1 A1 2335 2224 0.953 23 257
    2 A1 979 954 0.974 23 258
    3 A1 525 527 1.003 23 259
    4 A1 188 188 1.002 23 260
    5 A2 727 710 0.977 23 261
    6 B1 2351 2237 0.952 23 262
    7 B1 606 602 0.994 23 263
    8 B2 906 876 0.967 23 264
    9 B2 588 590 1.003 23 265
LiCl lithium chloride 1 Σ 624 643 1.030 24 266
LiH Lithium Hydride 1 Σ 1412 1405 0.996 25 267
NaCl Sodium Chloride 1 Σ 356 365 1.024 26 268
HF Hydrogen fluoride 1 Σ 4098 4138 1.010 27 269
NH3 Ammonia 1 A1 3523 3337 0.947 28 270
    2 A1 1022 950 0.929 28 271
    3 E 3675 3444 0.937 28 272
    4 E 1693 1627 0.961 28 273
NaF sodium fluoride 1 Σ 519 536 1.033 29 274
H2O2 Hydrogen peroxide 1 A 3803 3599 0.946 30 275
    2 A 1445 1402 0.970 30 276
    3 A 920 877 0.954 30 277
    4 A 370 371 1.002 30 278
    5 B 3803 3608 0.949 30 279
    6 B 1297 1266 0.976 30 280
H2O Water 1 A1 3840 3657 0.952 31 281
    2 A1 1618 1595 0.986 31 282
    3 B2 3972 3756 0.946 31 283
F2 Fluorine diatomic 1 Σg 989 917 0.927 32 284
Cl2 Chlorine diatomic 1 Σg 525 560 1.066 33 285
H2S Hydrogen sulfide 1 A1 2751 2615 0.950 34 286
    2 A1 1243 1183 0.952 34 287
    3 B2 2773 2626 0.947 34 288
AlH3 aluminum trihydride 1 A1' 1970 1900 0.964 35 289
    2 A2" 723 698 0.965 35 290
    3 E' 1979 1883 0.951 35 291
    4 E' 811 783 0.966 35 292

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.

180
160
140
120
100
80
60
40
20
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