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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/6-31G*

Scale factor How many Source
Molecules Vibrations
0.948 ± 0.018 140 2510 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3OH Methyl alcohol 1 A' 3786 3681 0.972 1 1
    2 A' 3178 3000 0.944 1 2
    3 A' 3040 2844 0.936 1 3
    4 A' 1564 1477 0.945 1 4
    5 A' 1530 1455 0.951 1 5
    6 A' 1414 1345 0.951 1 6
    7 A' 1107 1060 0.958 1 7
    8 A' 1079 1033 0.958 1 8
    9 A" 3090 2960 0.958 1 9
    10 A" 1548 1477 0.954 1 10
    11 A" 1197 1165 0.973 1 11
    12 A" 348 200 0.574 1 12
CH4 Methane 1 A1 3084 2917 0.946 2 13
    2 E 1614 1534 0.951 2 14
    3 T2 3202 3019 0.943 2 15
    4 T2 1397 1306 0.935 2 16
CH3NH2 methyl amine 1 A' 3502 3361 0.960 3 17
    2 A' 3121 2961 0.949 3 18
    3 A' 3017 2820 0.935 3 19
    4 A' 1724 1623 0.942 3 20
    5 A' 1550 1473 0.950 3 21
    6 A' 1505 1430 0.950 3 22
    7 A' 1211 1130 0.933 3 23
    8 A' 1085 1044 0.962 3 24
    9 A' 897 780 0.870 3 25
    10 A" 3590 3427 0.955 3 26
    11 A" 3163 2985 0.944 3 27
    12 A" 1569 1485 0.946 3 28
    13 A" 1389 1335 0.961 3 29
    14 A" 998     3 30
    15 A" 339 268 0.790 3 31
CHONH2 formamide 1 A' 3753 3564 0.949 4 32
    2 A' 3618 3439 0.951 4 33
    3 A' 3014 2854 0.947 4 34
    4 A' 1833 1754 0.957 4 35
    5 A' 1652 1577 0.954 4 36
    6 A' 1447 1390 0.961 4 37
    7 A' 1294 1258 0.972 4 38
    8 A' 1068 1046 0.979 4 39
    9 A' 566 581 1.027 4 40
    10 A" 1053 1021 0.970 4 41
    11 A" 654 603 0.921 4 42
    12 A" 68i 289 -4.271 4 43
CH3CH(CH3)CH3 Isobutane 1 A1 3145 2962 0.942 5 44
    2 A1 3073 2904 0.945 5 45
    3 A1 3053 2880 0.943 5 46
    4 A1 1564 1477 0.945 5 47
    5 A1 1475 1394 0.945 5 48
    6 A1 1244 1177 0.946 5 49
    7 A1 816 797 0.976 5 50
    8 A1 440 426 0.969 5 51
    9 A2 3143 2962 0.942 5 52
    10 A2 1533 1475 0.962 5 53
    11 A2 978 966 0.988 5 54
    12 A2 219 198 0.904 5 55
    13 E 3147 2962 0.941 5 56
    14 E 3136 2962 0.945 5 57
    15 E 3066 2894 0.944 5 58
    16 E 1558 1477 0.948 5 59
    17 E 1539 1475 0.958 5 60
    18 E 1448 1371 0.947 5 61
    19 E 1396 1330 0.952 5 62
    20 E 1223 1166 0.953 5 63
    21 E 998 966 0.968 5 64
    22 E 945 918 0.971 5 65
    23 E 367 367 0.999 5 66
    24 E 266     5 67
CHCCH2CH3 1-Butyne 1 A' 3518 3332 0.947 6 68
    2 A' 3168 2988 0.943 6 69
    3 A' 3092     6 70
    4 A' 3075     6 71
    5 A' 2210 2116 0.957 6 72
    6 A' 1556 1470 0.945 6 73
    7 A' 1530 1446 0.945 6 74
    8 A' 1458 1385 0.950 6 75
    9 A' 1388 1322 0.953 6 76
    10 A' 1116 1070 0.958 6 77
    11 A' 1045 1008 0.965 6 78
    12 A' 862 840 0.975 6 79
    13 A' 592 634 1.072 6 80
    14 A' 510 509 0.998 6 81
    15 A' 198 197 0.995 6 82
    16 A" 3177 2988 0.941 6 83
    17 A" 3110 2939 0.945 6 84
    18 A" 1546 1462 0.945 6 85
    19 A" 1320 1261 0.955 6 86
    20 A" 1138 1090 0.958 6 87
    21 A" 806 782 0.970 6 88
    22 A" 577 630 1.091 6 89
    23 A" 353 344 0.972 6 90
    24 A" 225 213 0.947 6 91
C3H6O 2-Propen-1-ol 1 A 3774 3675 0.974 7 92
    2 A 3277 3102 0.947 7 93
    3 A 3207 3022 0.942 7 94
    4 A 3190 2995 0.939 7 95
    5 A 3055 2934 0.960 7 96
    6 A 3014 2866 0.951 7 97
    7 A 1742 1654 0.949 7 98
    8 A 1564 1453 0.929 7 99
    9 A 1510 1414 0.936 7 100
    10 A 1458 1384 0.949 7 101
    11 A 1336 1320 0.988 7 102
    12 A 1298 1293 0.996 7 103
    13 A 1262 1191 0.944 7 104
    14 A 1184 1132 0.956 7 105
    15 A 1085 1110 1.023 7 106
    16 A 1042 1038 0.996 7 107
    17 A 990 995 1.005 7 108
    18 A 953 919 0.964 7 109
    19 A 936 885 0.946 7 110
    20 A 659 606 0.919 7 111
    22 A 335 377 1.127 7 112
    23 A 270 277 1.026 7 113
    24 A 116 188 1.620 7 114
CH3CH2CH2CN Butanenitrile 1 A' 3162 2977 0.941 8 115
    2 A' 3097 2895 0.935 8 116
    3 A' 3084 2888 0.936 8 117
    4 A' 3080 2883 0.936 8 118
    5 A' 2308 2263 0.980 8 119
    6 A' 1558 1472 0.945 8 120
    7 A' 1543 1457 0.944 8 121
    8 A' 1522 1438 0.945 8 122
    9 A' 1465 1393 0.951 8 123
    10 A' 1425 1346 0.945 8 124
    11 A' 1337 1334 0.998 8 125
    12 A' 1140 1100 0.965 8 126
    13 A' 1071 1053 0.983 8 127
    14 A' 972 920 0.947 8 128
    15 A' 897 842 0.938 8 129
    16 A' 530 551 1.041 8 130
    17 A' 352 358 1.017 8 131
    18 A' 167     8 132
    19 A" 3158 2986 0.946 8 133
    20 A" 3138 2964 0.945 8 134
    21 A" 3121 2950 0.945 8 135
    22 A" 1551 1469 0.947 8 136
    23 A" 1358 1267 0.933 8 137
    24 A" 1292 1234 0.955 8 138
    25 A" 1159 1083 0.935 8 139
    26 A" 897 871 0.971 8 140
    27 A" 761 764 1.004 8 141
    28 A" 386 370 0.957 8 142
    29 A" 253     8 143
    30 A" 101     8 144
C4H6 Bicyclo[1.1.0]butane 1 A1 3295 3131 0.950 9 145
    2 A1 3211 3044 0.948 9 146
    3 A1 3108 2935 0.944 9 147
    4 A1 1576 1501 0.953 9 148
    5 A1 1323 1266 0.957 9 149
    6 A1 1132 1081 0.955 9 150
    7 A1 881 839 0.952 9 151
    8 A1 689 657 0.953 9 152
    9 A1 423 423 0.999 9 153
    10 A2 1213 1172 0.966 9 154
    11 A2 1111 1063 0.957 9 155
    12 A2 947 909 0.960 9 156
    13 A2 874 838 0.959 9 157
    14 B1 3284 3120 0.950 9 158
    15 B1 1199 1110 0.926 9 159
    16 B1 1166 1092 0.937 9 160
    17 B1 1028 980 0.953 9 161
    18 B1 769 737 0.958 9 162
    19 B2 3213 3044 0.947 9 163
    20 B2 3111 2969 0.954 9 164
    21 B2 1539 1485 0.965 9 165
    22 B2 1353 1261 0.932 9 166
    23 B2 1134 1081 0.953 9 167
    24 B2 975 935 0.959 9 168
C4H8 cyclobutane 1 A1 3137 2951 0.941 10 169
    2 A1 3104 2862 0.922 10 170
    3 A1 1572 1468 0.934 10 171
    4 A1 1208 1153 0.955 10 172
    5 A1 1041 1004 0.965 10 173
    6 A1 217 199 0.917 10 174
    7 A2 1283 1260 0.982 10 175
    8 A2 981 941 0.959 10 176
    9 B1 1294 1231 0.951 10 177
    10 B1 1194 1142 0.957 10 178
    11 B1 965 928 0.961 10 179
    12 B2 3166 2973 0.939 10 180
    13 B2 3096 2934 0.948 10 181
    14 B2 1539 1440 0.935 10 182
    15 B2 914 883 0.966 10 183
    16 B2 644 625 0.970 10 184
    17 E 3150 2959 0.939 10 185
    18 E 3097 2862 0.924 10 186
    19 E 1533 1441 0.940 10 187
    20 E 1325 1252 0.945 10 188
    21 E 1278 1217 0.953 10 189
    22 E 938 893 0.952 10 190
    23 E 773 746 0.965 10 191
C3H3NO Oxazole 1 A' 3352 3170 0.946 11 192
    2 A' 3332 3144 0.944 11 193
    3 A' 3314 3141 0.948 11 194
    4 A' 1593 1537 0.965 11 195
    5 A' 1552 1504 0.969 11 196
    6 A' 1380 1324 0.959 11 197
    7 A' 1294 1252 0.967 11 198
    8 A' 1189 1139 0.958 11 199
    9 A' 1140 1086 0.953 11 200
    10 A' 1119 1078 0.963 11 201
    11 A' 1088 1046 0.962 11 202
    12 A' 926 899 0.971 11 203
    13 A' 917 854 0.931 11 204
    14 A" 857 907 1.058 11 205
    15 A" 828 830 1.003 11 206
    16 A" 751 750 0.998 11 207
    17 A" 667 647 0.971 11 208
    18 A" 626 607 0.969 11 209
CH2N4 1H-Tetrazole 1 A' 3673 3447 0.938 12 210
    2 A' 3340 3102 0.929 12 211
    3 A' 1512 1441 0.953 12 212
    4 A' 1475 1384 0.939 12 213
    5 A' 1276 1259 0.987 12 214
    6 A' 1268 1159 0.914 12 215
    7 A' 1160 1084 0.935 12 216
    8 A' 1073 1015 0.946 12 217
    9 A' 1057 1002 0.948 12 218
    10 A' 1012 969 0.957 12 219
    11 A' 969 925 0.955 12 220
    12 A" 846 906 1.071 12 221
    13 A" 736 663 0.900 12 222
    14 A" 693 658 0.949 12 223
    15 A" 573 578 1.008 12 224
C4H2 Diacetylene 1 Σg 3512 3293 0.938 13 225
    2 Σg 2265 2184 0.964 13 226
    3 Σg 919 874 0.951 13 227
    4 Σu 3513 3329 0.948 13 228
    5 Σu 2089 2020 0.967 13 229
    6 Πg 641 627 0.978 13 230
    7 Πg 571 482 0.844 13 231
    8 Πu 552 630 1.142 13 232
    9 Πu 262 231 0.883 13 233
C2N2 Cyanogen 1 Σg 2365 2330 0.985 14 234
    2 Σg 884 846 0.958 14 235
    3 Σu 2191 2158 0.985 14 236
    4 Πg 558 503 0.902 14 237
    5 Πu 250 234 0.934 14 238
C3H6O Oxetane 1 A1 3128 2959 0.946 15 239
    2 A1 3078 2930 0.952 15 240
    3 A1 1598 1473 0.922 15 241
    4 A1 1541 1461 0.948 15 242
    5 A1 1413 1342 0.950 15 243
    6 A1 1066 1134 1.064 15 244
    7 A1 943 1018 1.079 15 245
    8 A1 818 908 1.110 15 246
    9 A2 3117 3000 0.962 15 247
    10 A2 1263 1283 1.016 15 248
    11 A2 1183 1185 1.001 15 249
    12 A2 859 986 1.148 15 250
    13 B1 3184 3007 0.944 15 251
    14 B1 3116 2940 0.944 15 252
    15 B1 1222 1225 1.003 15 253
    16 B1 1168 1142 0.978 15 254
    17 B1 784 836 1.066 15 255
    18 B1 15i 90 -5.851 15 256
    19 B2 3068 2966 0.967 15 257
    20 B2 1568 1508 0.962 15 258
    21 B2 1337 1458 1.091 15 259
    22 B2 1293 1363 1.054 15 260
    23 B2 1057 1228 1.162 15 261
    24 B2 968 936 0.967 15 262
CO Carbon monoxide 1 Σ 2160 2170 1.005 16 263

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.

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