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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/3-21G

Scale factor How many Source
Molecules Vibrations
0.952 ± 0.047 214 3176 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3OH Methyl alcohol 1 A' 3499 3681 1.052 1 1
    2 A' 3161 3000 0.949 1 2
    3 A' 3027 2844 0.940 1 3
    4 A' 1606 1477 0.920 1 4
    5 A' 1543 1455 0.943 1 5
    6 A' 1410 1345 0.954 1 6
    7 A' 1092 1060 0.971 1 7
    8 A' 993 1033 1.041 1 8
    9 A" 3064 2960 0.966 1 9
    10 A" 1588 1477 0.930 1 10
    11 A" 1168 1165 0.998 1 11
    12 A" 385 200 0.519 1 12
CH4 Methane 1 A1 3073 2917 0.949 2 13
    2 E 1659 1534 0.925 2 14
    3 T2 3176 3019 0.951 2 15
    4 T2 1438 1306 0.909 2 16
CH3NH2 methyl amine 1 A' 3434 3361 0.979 3 17
    2 A' 3104 2961 0.954 3 18
    3 A' 2982 2820 0.946 3 19
    4 A' 1749 1623 0.928 3 20
    5 A' 1588 1473 0.927 3 21
    6 A' 1520 1430 0.941 3 22
    7 A' 1185 1130 0.953 3 23
    8 A' 1044 1044 1.000 3 24
    9 A' 740 780 1.054 3 25
    10 A" 3531 3427 0.971 3 26
    11 A" 3144 2985 0.949 3 27
    12 A" 1613 1485 0.921 3 28
    13 A" 1384 1335 0.965 3 29
    14 A" 1000     3 30
    15 A" 329 268 0.815 3 31
CHONH2 formamide 1 A' 3679 3564 0.969 4 32
    2 A' 3544 3439 0.970 4 33
    3 A' 2986 2854 0.956 4 34
    4 A' 1744 1754 1.006 4 35
    5 A' 1686 1577 0.935 4 36
    6 A' 1458 1390 0.954 4 37
    7 A' 1274 1258 0.987 4 38
    8 A' 1066 1046 0.981 4 39
    9 A' 569 581 1.021 4 40
    10 A" 1089 1021 0.938 4 41
    11 A" 671 603 0.898 4 42
    12 A" 481 289 0.600 4 43
CH3CH(CH3)CH3 Isobutane 1 A1 3135 2962 0.945 5 44
    2 A1 3065 2904 0.947 5 45
    3 A1 3063 2880 0.940 5 46
    4 A1 1599 1477 0.924 5 47
    5 A1 1493 1394 0.933 5 48
    6 A1 1263 1177 0.932 5 49
    7 A1 796 797 1.002 5 50
    8 A1 441 426 0.966 5 51
    9 A2 3127 2962 0.947 5 52
    10 A2 1570 1475 0.940 5 53
    11 A2 1008 966 0.958 5 54
    12 A2 234 198 0.848 5 55
    13 E 3132 2962 0.946 5 56
    14 E 3123 2962 0.949 5 57
    15 E 3059 2894 0.946 5 58
    16 E 1592 1477 0.928 5 59
    17 E 1576 1475 0.936 5 60
    18 E 1468 1371 0.934 5 61
    19 E 1407 1330 0.945 5 62
    20 E 1229 1166 0.949 5 63
    21 E 1000 966 0.966 5 64
    22 E 957 918 0.960 5 65
    23 E 372 367 0.987 5 66
    24 E 270     5 67
CHCCH2CH3 1-Butyne 1 A' 3509 3332 0.950 6 68
    2 A' 3155 2988 0.947 6 69
    3 A' 3086     6 70
    4 A' 3076     6 71
    5 A' 2204 2116 0.960 6 72
    6 A' 1590 1470 0.925 6 73
    7 A' 1561 1446 0.926 6 74
    8 A' 1482 1385 0.935 6 75
    9 A' 1395 1322 0.948 6 76
    10 A' 1134 1070 0.943 6 77
    11 A' 1004 1008 1.004 6 78
    12 A' 838 840 1.002 6 79
    13 A' 697 634 0.909 6 80
    14 A' 532 509 0.957 6 81
    15 A' 203 197 0.967 6 82
    16 A" 3167 2988 0.944 6 83
    17 A" 3108 2939 0.946 6 84
    18 A" 1584 1462 0.923 6 85
    19 A" 1354 1261 0.931 6 86
    20 A" 1165 1090 0.936 6 87
    21 A" 821 782 0.952 6 88
    22 A" 694 630 0.907 6 89
    23 A" 366 344 0.938 6 90
    24 A" 225 213 0.945 6 91
C3H6O 2-Propen-1-ol 1 A 3500 3675 1.050 7 92
    2 A 3258 3102 0.952 7 93
    3 A 3206 3022 0.943 7 94
    4 A 3174 2995 0.944 7 95
    5 A 3044 2934 0.964 7 96
    6 A 3007 2866 0.953 7 97
    7 A 1718 1654 0.962 7 98
    8 A 1597 1453 0.910 7 99
    9 A 1528 1414 0.926 7 100
    10 A 1470 1384 0.941 7 101
    11 A 1358 1320 0.972 7 102
    12 A 1297 1293 0.997 7 103
    13 A 1261 1191 0.944 7 104
    14 A 1173 1132 0.965 7 105
    15 A 1055 1110 1.052 7 106
    16 A 1034 1038 1.003 7 107
    17 A 995 995 1.000 7 108
    18 A 979 919 0.939 7 109
    19 A 920 885 0.962 7 110
    20 A 644 606 0.941 7 111
    22 A 314 377 1.202 7 112
    23 A 280 277 0.991 7 113
    24 A 102 188 1.848 7 114
CH3CH2CH2CN Butanenitrile 1 A' 3149 2977 0.946 8 115
    2 A' 3098 2895 0.935 8 116
    3 A' 3081 2888 0.937 8 117
    4 A' 3075 2883 0.938 8 118
    5 A' 2272 2263 0.996 8 119
    6 A' 1590 1472 0.926 8 120
    7 A' 1576 1457 0.925 8 121
    8 A' 1555 1438 0.925 8 122
    9 A' 1486 1393 0.937 8 123
    10 A' 1418 1346 0.950 8 124
    11 A' 1368 1334 0.975 8 125
    12 A' 1147 1100 0.959 8 126
    13 A' 1033 1053 1.019 8 127
    14 A' 952 920 0.967 8 128
    15 A' 893 842 0.943 8 129
    16 A' 566 551 0.974 8 130
    17 A' 366 358 0.979 8 131
    18 A' 185     8 132
    19 A" 3154 2986 0.947 8 133
    20 A" 3130 2964 0.947 8 134
    21 A" 3115 2950 0.947 8 135
    22 A" 1588 1469 0.925 8 136
    23 A" 1386 1267 0.914 8 137
    24 A" 1328 1234 0.929 8 138
    25 A" 1191 1083 0.909 8 139
    26 A" 925 871 0.941 8 140
    27 A" 774 764 0.987 8 141
    28 A" 450 370 0.822 8 142
    29 A" 249     8 143
    30 A" 105     8 144
C4H6 Bicyclo[1.1.0]butane 1 A1 3337 3131 0.938 9 145
    2 A1 3234 3044 0.941 9 146
    3 A1 3136 2935 0.936 9 147
    4 A1 1578 1501 0.951 9 148
    5 A1 1256 1266 1.008 9 149
    6 A1 1109 1081 0.974 9 150
    7 A1 835 839 1.004 9 151
    8 A1 798 657 0.823 9 152
    9 A1 443 423 0.954 9 153
    10 A2 1220 1172 0.961 9 154
    11 A2 1134 1063 0.938 9 155
    12 A2 968 909 0.939 9 156
    13 A2 801 838 1.046 9 157
    14 B1 3320 3120 0.940 9 158
    15 B1 1190 1110 0.933 9 159
    16 B1 1178 1092 0.927 9 160
    17 B1 1036 980 0.945 9 161
    18 B1 734 737 1.004 9 162
    19 B2 3236 3044 0.941 9 163
    20 B2 3139 2969 0.946 9 164
    21 B2 1551 1485 0.957 9 165
    22 B2 1302 1261 0.969 9 166
    23 B2 1080 1081 1.001 9 167
    24 B2 967 935 0.967 9 168
C4H8 cyclobutane 1 A1 3157 2951 0.935 10 169
    2 A1 3118 2862 0.918 10 170
    3 A1 1583 1468 0.927 10 171
    4 A1 1193 1153 0.966 10 172
    5 A1 987 1004 1.017 10 173
    6 A1 200 199 0.995 10 174
    7 A2 1307 1260 0.964 10 175
    8 A2 1018 941 0.924 10 176
    9 B1 1302 1231 0.946 10 177
    10 B1 1194 1142 0.956 10 178
    11 B1 915 928 1.014 10 179
    12 B2 3189 2973 0.932 10 180
    13 B2 3111 2934 0.943 10 181
    14 B2 1560 1440 0.923 10 182
    15 B2 917 883 0.963 10 183
    16 B2 650 625 0.961 10 184
    17 E 3171 2959 0.933 10 185
    18 E 3111 2862 0.920 10 186
    19 E 1552 1441 0.928 10 187
    20 E 1326 1252 0.944 10 188
    21 E 1275 1217 0.955 10 189
    22 E 890 893 1.003 10 190
    23 E 765 746 0.974 10 191
C3H3NO Oxazole 1 A' 3370 3170 0.941 11 192
    2 A' 3353 3144 0.938 11 193
    3 A' 3337 3141 0.941 11 194
    4 A' 1524 1537 1.009 11 195
    5 A' 1468 1504 1.024 11 196
    6 A' 1332 1324 0.994 11 197
    7 A' 1282 1252 0.977 11 198
    8 A' 1165 1139 0.977 11 199
    9 A' 1041 1086 1.043 11 200
    10 A' 1026 1078 1.051 11 201
    11 A' 992 1046 1.055 11 202
    12 A' 899 899 1.000 11 203
    13 A' 882 854 0.968 11 204
    14 A" 913 907 0.993 11 205
    15 A" 858 830 0.967 11 206
    16 A" 796 750 0.943 11 207
    17 A" 663 647 0.976 11 208
    18 A" 621 607 0.978 11 209
CH2N4 1H-Tetrazole 1 A' 3604 3447 0.956 12 210
    2 A' 3343 3102 0.928 12 211
    3 A' 1427 1441 1.010 12 212
    4 A' 1356 1384 1.020 12 213
    5 A' 1209 1259 1.042 12 214
    6 A' 1135 1159 1.021 12 215
    7 A' 1022 1084 1.061 12 216
    8 A' 1000 1015 1.015 12 217
    9 A' 956 1002 1.048 12 218
    10 A' 834 969 1.162 12 219
    11 A' 735 925 1.258 12 220
    12 A" 916 906 0.989 12 221
    13 A" 677 663 0.979 12 222
    14 A" 672 658 0.979 12 223
    15 A" 616 578 0.938 12 224
C4H2 Diacetylene 1 Σg 3498 3293 0.942 13 225
    2 Σg 2272 2184 0.961 13 226
    3 Σg 900 874 0.972 13 227
    4 Σu 3498 3329 0.952 13 228
    5 Σu 2081 2020 0.971 13 229
    6 Πg 647 627 0.969 13 230
    7 Πg 232 482 2.076 13 231
    8 Πu 655 630 0.962 13 232
    9 Πu 206 231 1.124 13 233
C2N2 Cyanogen 1 Σg 2364 2330 0.986 14 234
    2 Σg 878 846 0.963 14 235
    3 Σu 2154 2158 1.002 14 236
    4 Πg 771 503 0.653 14 237
    5 Πu 314 234 0.745 14 238
C3H6O Oxetane 1 A1 3134 2959 0.944 15 239
    2 A1 3105 2930 0.944 15 240
    3 A1 1618 1473 0.911 15 241
    4 A1 1556 1461 0.939 15 242
    5 A1 1380 1342 0.973 15 243
    6 A1 1001 1134 1.133 15 244
    7 A1 852 1018 1.194 15 245
    8 A1 801 908 1.134 15 246
    9 A2 3151 3000 0.952 15 247
    10 A2 1288 1283 0.996 15 248
    11 A2 1142 1185 1.037 15 249
    12 A2 887 986 1.111 15 250
    13 B1 3195 3007 0.941 15 251
    14 B1 3149 2940 0.934 15 252
    15 B1 1226 1225 0.999 15 253
    16 B1 1105 1142 1.034 15 254
    17 B1 777 836 1.076 15 255
    18 B1 85 90 1.062 15 256
    19 B2 3096 2966 0.958 15 257
    20 B2 1589 1508 0.949 15 258
    21 B2 1323 1458 1.102 15 259
    22 B2 1296 1363 1.052 15 260
    23 B2 970 1228 1.266 15 261
    24 B2 915 936 1.023 15 262
CO Carbon monoxide 1 Σ 2009 2170 1.080 16 263
H2 Hydrogen diatomic 1 Σg 4515 4401 0.975 17 264
C3H5 Allyl radical 1 A1 3282 3114 0.949 18 265
    2 A1 3186 3048 0.957 18 266
    4 A1 1579 1488 0.942 18 267
    5 A1 1313 1245 0.948 18 268
    6 A1 1066 1066 1.000 18 269
    7 A1 452 427 0.946 18 270
    9 A2 568 549 0.966 18 271
    10 B1 1037 968 0.933 18 272
    11 B1 827 802 0.970 18 273
    12 B1 546 518 0.949 18 274
    13 B2 3278 3105 0.947 18 275
    14 B2 3180 3016 0.948 18 276
    15 B2 1549 1463 0.944 18 277
    16 B2 1482 1389 0.937 18 278
    17 B2 1204 1182 0.982 18 279
CN Cyano radical 1 Σ 2050 2069 1.009 19 280
CF3 Trifluoromethyl radical 1 A1 1046 1089 1.041 20 281
    2 A1 654 701 1.072 20 282
    3 E 1302 1260 0.968 20 283
    4 E 475 509 1.071 20 284
HCO Formyl radical 1 A' 2694 2434 0.904 21 285
    2 A' 1764 1868 1.059 21 286
    3 A' 1134 1081 0.953 21 287
C3H3 Propargyl radical 1 A1 3502 3322 0.949 22 288
    6 B1 680 687 1.010 22 289
    7 B1 528 490 0.928 22 290
HO2 Hydroperoxy radical 1 A' 3337 3436 1.030 23 291
    2 A' 1346 1392 1.034 23 292
    3 A' 1120 1098 0.980 23 293
OH Hydroxyl radical 1 Σ 3307 3738 1.130 24 294
NF2 Difluoroamino radical 1 A1 1032 1075 1.042 25 295
    2 A1 470 573 1.219 25 296
    3 B2 964 942 0.978 25 297
CCl carbon monochloride 1 Σ 651 877 1.347 26 298
SiH2Cl2 dichlorosilane 1 A1 2282 2224 0.974 27 299
    2 A1 925 954 1.032 27 300
    3 A1 448 527 1.177 27 301
    4 A1 166 188 1.130 27 302
    5 A2 702 710 1.011 27 303
    6 B1 2313 2237 0.967 27 304
    7 B1 545 602 1.106 27 305
    8 B2 859 876 1.020 27 306
    9 B2 508 590 1.161 27 307
LiCl lithium chloride 1 Σ 628 643 1.024 28 308
LiH Lithium Hydride 1 Σ 1398 1405 1.006 29 309
NaCl Sodium Chloride 1 Σ 349 365 1.045 30 310
HF Hydrogen fluoride 1 Σ 3689 4138 1.122 31 311
NH3 Ammonia 1 A1 3423 3337 0.975 32 312
    2 A1 840 950 1.131 32 313
    3 E 3576 3444 0.963 32 314
    4 E 1772 1627 0.918 32 315
NaF sodium fluoride 1 Σ 572 536 0.936 33 316
H2O2 Hydrogen peroxide 1 A 3445 3599 1.045 34 317
    2 A 1486 1402 0.943 34 318
    3 A 979 877 0.896 34 319
    4 A 109 371 3.394 34 320
    5 B 3470 3608 1.040 34 321
    6 B 1165 1266 1.087 34 322
H2O Water 1 A1 3464 3657 1.056 35 323
    2 A1 1707 1595 0.934 35 324
    3 B2 3612 3756 1.040 35 325
F2 Fluorine diatomic 1 Σg 1092 917 0.839 36 326
Cl2 Chlorine diatomic 1 Σg 458 560 1.221 37 327
H2S Hydrogen sulfide 1 A1 2492 2615 1.050 38 328
    2 A1 1232 1183 0.960 38 329
    3 B2 2515 2626 1.044 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.

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