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Release 17bSeptember 2015
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
CH3NH2 methyl amine 1 A' 3553 3361 0.946 3 17
    2 A' 3121 2961 0.949 3 18
    3 A' 3025 2820 0.932 3 19
    4 A' 1691 1623 0.960 3 20
    5 A' 1528 1473 0.964 3 21
    6 A' 1486 1430 0.963 3 22
    7 A' 1187 1130 0.952 3 23
    8 A' 1077 1044 0.970 3 24
    9 A' 844 780 0.925 3 25
    10 A" 3648 3427 0.939 3 26
    11 A" 3164 2985 0.943 3 27
    12 A" 1547 1485 0.960 3 28
    13 A" 1362 1335 0.981 3 29
    14 A" 982     3 30
    15 A" 318 268 0.842 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' 1790 1754 0.980 4 35
    5 A' 1640 1577 0.962 4 36
    6 A' 1429 1390 0.973 4 37
    7 A' 1282 1258 0.981 4 38
    8 A' 1061 1046 0.985 4 39
    9 A' 566 581 1.026 4 40
    10 A" 1041 1021 0.981 4 41
    11 A" 637 603 0.946 4 42
    12 A" 193 289 1.495 4 43
CH3CH(CH3)CH3 Isobutane 1 A1 3140 2962 0.943 5 44
    2 A1 3065 2904 0.948 5 45
    3 A1 3050 2880 0.944 5 46
    4 A1 1540 1477 0.959 5 47
    5 A1 1453 1394 0.959 5 48
    6 A1 1230 1177 0.957 5 49
    7 A1 811 797 0.983 5 50
    8 A1 439 426 0.971 5 51
    9 A2 3140 2962 0.943 5 52
    10 A2 1508 1475 0.978 5 53
    11 A2 968 966 0.998 5 54
    12 A2 212 198 0.934 5 55
    13 E 3144 2962 0.942 5 56
    14 E 3132 2962 0.946 5 57
    15 E 3058 2894 0.946 5 58
    16 E 1533 1477 0.964 5 59
    17 E 1514 1475 0.974 5 60
    18 E 1426 1371 0.961 5 61
    19 E 1378 1330 0.965 5 62
    20 E 1210 1166 0.963 5 63
    21 E 990 966 0.976 5 64
    22 E 937 918 0.980 5 65
    23 E 366 367 1.002 5 66
    24 E 262     5 67
CHCCH2CH3 1-Butyne 1 A' 3509 3332 0.950 6 68
    2 A' 3165 2988 0.944 6 69
    3 A' 3084     6 70
    4 A' 3077     6 71
    5 A' 2190 2116 0.966 6 72
    6 A' 1531 1470 0.960 6 73
    7 A' 1506 1446 0.960 6 74
    8 A' 1439 1385 0.962 6 75
    9 A' 1371 1322 0.965 6 76
    10 A' 1106 1070 0.967 6 77
    11 A' 1037 1008 0.972 6 78
    12 A' 856 840 0.982 6 79
    13 A' 617 634 1.027 6 80
    14 A' 515 509 0.988 6 81
    15 A' 200 197 0.982 6 82
    16 A" 3173 2988 0.942 6 83
    17 A" 3115 2939 0.944 6 84
    18 A" 1523 1462 0.960 6 85
    19 A" 1303 1261 0.968 6 86
    20 A" 1124 1090 0.970 6 87
    21 A" 799 782 0.979 6 88
    22 A" 608 630 1.036 6 89
    23 A" 358 344 0.960 6 90
    24 A" 224 213 0.950 6 91
C3H6O 2-Propen-1-ol 1 A 3858 3675 0.953 7 92
    2 A 3280 3102 0.946 7 93
    3 A 3208 3022 0.942 7 94
    4 A 3187 2995 0.940 7 95
    5 A 3077 2934 0.953 7 96
    6 A 3030 2866 0.946 7 97
    7 A 1724 1654 0.959 7 98
    8 A 1538 1453 0.945 7 99
    9 A 1490 1414 0.949 7 100
    10 A 1433 1384 0.966 7 101
    11 A 1327 1320 0.995 7 102
    12 A 1287 1293 1.004 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 1030 1038 1.008 7 107
    17 A 976 995 1.020 7 108
    18 A 953 919 0.964 7 109
    19 A 931 885 0.951 7 110
    20 A 659 606 0.920 7 111
    22 A 338 377 1.116 7 112
    23 A 254 277 1.092 7 113
    24 A 114 188 1.653 7 114
CH3CH2CH2CN Butanenitrile 1 A' 3159 2977 0.942 8 115
    2 A' 3094 2895 0.936 8 116
    3 A' 3083 2888 0.937 8 117
    4 A' 3073 2883 0.938 8 118
    5 A' 2293 2263 0.987 8 119
    6 A' 1534 1472 0.959 8 120
    7 A' 1522 1457 0.958 8 121
    8 A' 1499 1438 0.959 8 122
    9 A' 1445 1393 0.964 8 123
    10 A' 1410 1346 0.955 8 124
    11 A' 1322 1334 1.009 8 125
    12 A' 1130 1100 0.973 8 126
    13 A' 1065 1053 0.989 8 127
    14 A' 965 920 0.954 8 128
    15 A' 890 842 0.946 8 129
    16 A' 523 551 1.054 8 130
    17 A' 349 358 1.025 8 131
    18 A' 164     8 132
    19 A" 3156 2986 0.946 8 133
    20 A" 3138 2964 0.945 8 134
    21 A" 3122 2950 0.945 8 135
    22 A" 1528 1469 0.961 8 136
    23 A" 1344 1267 0.943 8 137
    24 A" 1277 1234 0.966 8 138
    25 A" 1145 1083 0.946 8 139
    26 A" 888 871 0.981 8 140
    27 A" 755 764 1.012 8 141
    28 A" 374 370 0.988 8 142
    29 A" 249     8 143
    30 A" 99     8 144
C4H6 Bicyclo[1.1.0]butane 1 A1 3297 3131 0.950 9 145
    2 A1 3213 3044 0.947 9 146
    3 A1 3105 2935 0.945 9 147
    4 A1 1557 1501 0.964 9 148
    5 A1 1311 1266 0.966 9 149
    6 A1 1122 1081 0.963 9 150
    7 A1 869 839 0.965 9 151
    8 A1 688 657 0.955 9 152
    9 A1 422 423 1.001 9 153
    10 A2 1202 1172 0.975 9 154
    11 A2 1103 1063 0.964 9 155
    12 A2 937 909 0.970 9 156
    13 A2 867 838 0.967 9 157
    14 B1 3284 3120 0.950 9 158
    15 B1 1183 1110 0.938 9 159
    16 B1 1157 1092 0.944 9 160
    17 B1 1021 980 0.960 9 161
    18 B1 758 737 0.972 9 162
    19 B2 3216 3044 0.947 9 163
    20 B2 3110 2969 0.955 9 164
    21 B2 1521 1485 0.976 9 165
    22 B2 1337 1261 0.943 9 166
    23 B2 1125 1081 0.961 9 167
    24 B2 967 935 0.967 9 168
C4H8 cyclobutane 1 A1 3134 2951 0.942 10 169
    2 A1 3098 2862 0.924 10 170
    3 A1 1551 1468 0.947 10 171
    4 A1 1195 1153 0.965 10 172
    5 A1 1031 1004 0.973 10 173
    6 A1 221 199 0.902 10 174
    7 A2 1272 1260 0.991 10 175
    8 A2 969 941 0.971 10 176
    9 B1 1276 1231 0.965 10 177
    10 B1 1180 1142 0.968 10 178
    11 B1 956 928 0.970 10 179
    12 B2 3164 2973 0.940 10 180
    13 B2 3089 2934 0.950 10 181
    14 B2 1515 1440 0.950 10 182
    15 B2 910 883 0.970 10 183
    16 B2 638 625 0.980 10 184
    17 E 3147 2959 0.940 10 185
    18 E 3091 2862 0.926 10 186
    19 E 1510 1441 0.955 10 187
    20 E 1309 1252 0.956 10 188
    21 E 1262 1217 0.965 10 189
    22 E 929 893 0.962 10 190
    23 E 767 746 0.971 10 191
C3H3NO Oxazole 1 A' 3354 3170 0.945 11 192
    2 A' 3336 3144 0.943 11 193
    3 A' 3318 3141 0.947 11 194
    4 A' 1581 1537 0.972 11 195
    5 A' 1538 1504 0.978 11 196
    6 A' 1372 1324 0.965 11 197
    7 A' 1287 1252 0.972 11 198
    8 A' 1178 1139 0.967 11 199
    9 A' 1132 1086 0.959 11 200
    10 A' 1109 1078 0.972 11 201
    11 A' 1078 1046 0.971 11 202
    12 A' 922 899 0.975 11 203
    13 A' 914 854 0.935 11 204
    14 A" 858 907 1.057 11 205
    15 A" 830 830 1.000 11 206
    16 A" 750 750 1.000 11 207
    17 A" 658 647 0.984 11 208
    18 A" 616 607 0.985 11 209
CH2N4 1H-Tetrazole 1 A' 3692 3447 0.934 12 210
    2 A' 3339 3102 0.929 12 211
    3 A' 1506 1441 0.957 12 212
    4 A' 1468 1384 0.943 12 213
    5 A' 1270 1259 0.991 12 214
    6 A' 1263 1159 0.918 12 215
    7 A' 1152 1084 0.941 12 216
    8 A' 1068 1015 0.950 12 217
    9 A' 1052 1002 0.953 12 218
    10 A' 1008 969 0.961 12 219
    11 A' 965 925 0.959 12 220
    12 A" 844 906 1.073 12 221
    13 A" 725 663 0.915 12 222
    14 A" 685 658 0.960 12 223
    15 A" 566 578 1.020 12 224
C4H2 Diacetylene 1 Σg 3502 3293 0.940 13 225
    2 Σg 2249 2184 0.971 13 226
    3 Σg 915 874 0.955 13 227
    4 Σu 3503 3329 0.950 13 228
    5 Σu 2073 2020 0.975 13 229
    6 Πg 687 627 0.912 13 230
    7 Πg 617 482 0.782 13 231
    8 Πu 627 630 1.005 13 232
    9 Πu 263 231 0.879 13 233
C2N2 Cyanogen 1 Σg 2355 2330 0.989 14 234
    2 Σg 880 846 0.962 14 235
    3 Σu 2182 2158 0.989 14 236
    4 Πg 561 503 0.897 14 237
    5 Πu 247 234 0.946 14 238
C3H6O Oxetane 1 A1 3125 2959 0.947 15 239
    2 A1 3081 2930 0.951 15 240
    3 A1 1572 1473 0.937 15 241
    4 A1 1520 1461 0.961 15 242
    5 A1 1393 1342 0.963 15 243
    6 A1 1053 1134 1.077 15 244
    7 A1 930 1018 1.095 15 245
    8 A1 811 908 1.119 15 246
    9 A2 3127 3000 0.959 15 247
    10 A2 1249 1283 1.027 15 248
    11 A2 1169 1185 1.014 15 249
    12 A2 850 986 1.160 15 250
    13 B1 3185 3007 0.944 15 251
    14 B1 3125 2940 0.941 15 252
    15 B1 1209 1225 1.013 15 253
    16 B1 1156 1142 0.988 15 254
    17 B1 780 836 1.072 15 255
    18 B1 58i 90 -1.558 15 256
    19 B2 3074 2966 0.965 15 257
    20 B2 1543 1508 0.977 15 258
    21 B2 1328 1458 1.098 15 259
    22 B2 1282 1363 1.063 15 260
    23 B2 1039 1228 1.182 15 261
    24 B2 959 936 0.976 15 262
CO Carbon monoxide 1 Σ 2152 2170 1.008 16 263
H2 Hydrogen diatomic 1 Σg 4528 4401 0.972 17 264
C3H5 Allyl radical 1 A1 3299 3114 0.944 18 265
    2 A1 3199 3048 0.953 18 266
    4 A1 1550 1488 0.960 18 267
    5 A1 1292 1245 0.964 18 268
    6 A1 1053 1066 1.012 18 269
    7 A1 432 427 0.988 18 270
    9 A2 561 549 0.979 18 271
    10 B1 1019 968 0.950 18 272
    11 B1 808 802 0.992 18 273
    12 B1 535 518 0.968 18 274
    13 B2 3297 3105 0.942 18 275
    14 B2 3192 3016 0.945 18 276
    15 B2 1535 1463 0.953 18 277
    16 B2 1440 1389 0.965 18 278
    17 B2 1203 1182 0.982 18 279
CN Cyano radical 1 Σ 2096 2069 0.987 19 280
CF3 Trifluoromethyl radical 1 A1 1080 1089 1.009 20 281
    2 A1 688 701 1.018 20 282
    3 E 1248 1260 1.010 20 283
    4 E 496 509 1.026 20 284
HCO Formyl radical 1 A' 2752 2434 0.885 21 285
    2 A' 1892 1868 0.988 21 286
    3 A' 1127 1081 0.959 21 287
C3H3 Propargyl radical 1 A1 3505 3322 0.948 22 288
    6 B1 673 687 1.022 22 289
    7 B1 460 490 1.064 22 290
HO2 Hydroperoxy radical 1 A' 3649 3436 0.942 23 291
    2 A' 1424 1392 0.977 23 292
    3 A' 1169 1098 0.939 23 293
OH Hydroxyl radical 1 Σ 3757 3738 0.995 24 294
NF2 Difluoroamino radical 1 A1 1082 1075 0.993 25 295
    2 A1 557 573 1.028 25 296
    3 B2 934 942 1.009 25 297
CCl carbon monochloride 1 Σ 864 877 1.015 26 298
SiH2Cl2 dichlorosilane 1 A1 2339 2224 0.951 27 299
    2 A1 979 954 0.974 27 300
    3 A1 525 527 1.004 27 301
    4 A1 188 188 1.002 27 302
    5 A2 727 710 0.977 27 303
    6 B1 2355 2237 0.950 27 304
    7 B1 606 602 0.994 27 305
    8 B2 906 876 0.967 27 306
    9 B2 588 590 1.004 27 307
LiCl lithium chloride 1 Σ 623 643 1.031 28 308
LiH Lithium Hydride 1 Σ 1412 1405 0.995 29 309
NaCl Sodium Chloride 1 Σ 356 365 1.025 30 310
HF Hydrogen fluoride 1 Σ 4098 4138 1.010 31 311
NH3 Ammonia 1 A1 3524 3337 0.947 32 312
    2 A1 1023 950 0.929 32 313
    3 E 3676 3444 0.937 32 314
    4 E 1693 1627 0.961 32 315
NaF sodium fluoride 1 Σ 519 536 1.032 33 316
H2O2 Hydrogen peroxide 1 A 3804 3599 0.946 34 317
    2 A 1445 1402 0.970 34 318
    3 A 920 877 0.953 34 319
    4 A 370 371 1.004 34 320
    5 B 3804 3608 0.948 34 321
    6 B 1298 1266 0.976 34 322
H2O Water 1 A1 3842 3657 0.952 35 323
    2 A1 1617 1595 0.986 35 324
    3 B2 3974 3756 0.945 35 325
F2 Fluorine diatomic 1 Σg 989 917 0.927 36 326
Cl2 Chlorine diatomic 1 Σg 525 560 1.067 37 327
H2S Hydrogen sulfide 1 A1 2756 2615 0.949 38 328
    2 A1 1243 1183 0.952 38 329
    3 B2 2778 2626 0.945 38 330

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