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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 CCD/3-21G*

Scale factor How many Source
Molecules Vibrations
0.957 ± 0.027 21 368 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3NH2 methyl amine 1 A' 3395 3361 0.990 1 1
    2 A' 3069 2961 0.965 1 2
    3 A' 2968 2820 0.950 1 3
    4 A' 1759 1623 0.923 1 4
    5 A' 1582 1473 0.931 1 5
    6 A' 1513 1430 0.945 1 6
    7 A' 1195 1130 0.945 1 7
CH3CH2NH2 Ethylamine 1 A' 3378 3345 0.990 2 8
    2 A' 3100 2985 0.963 2 9
    3 A' 3051 2840 0.931 2 10
    4 A' 3029 2860 0.944 2 11
    5 A' 1755 1622 0.924 2 12
    6 A' 1582 1487 0.940 2 13
    7 A' 1566 1465 0.935 2 14
    8 A' 1471 1378 0.937 2 15
    9 A' 1417 1397 0.986 2 16
    10 A' 1178 1016 0.862 2 17
    11 A' 1030 1086 1.054 2 18
    12 A' 909 892 0.981 2 19
    13 A' 806 773 0.960 2 20
    14 A' 396 403 1.018 2 21
HNCO Isocyanic acid 1 A' 3766 3538 0.940 3 22
    2 A' 2372 2269 0.956 3 23
    3 A' 1330 1327 0.998 3 24
    4 A' 598 777 1.298 3 25
    5 A' 519 577 1.113 3 26
    6 A" 573 656 1.146 3 27
CH3COOCH3 methyl acetate 1 A' 3166 3035 0.959 4 28
    2 A' 3161 3031 0.959 4 29
    3 A' 3069 2966 0.966 4 30
    4 A' 3058 2964 0.969 4 31
    5 A' 1805 1771 0.981 4 32
    6 A' 1585 1460 0.921 4 33
    7 A' 1556 1440 0.925 4 34
    8 A' 1515 1430 0.944 4 35
    9 A' 1463 1375 0.940 4 36
    10 A' 1276 1248 0.978 4 37
    11 A' 1207 1159 0.960 4 38
    12 A' 1093 1060 0.970 4 39
    13 A' 988 980 0.992 4 40
    14 A' 822 844 1.027 4 41
    15 A' 639 639 1.001 4 42
    16 A' 409 429 1.048 4 43
    17 A' 273 303 1.111 4 44
    18 A" 3132 3005 0.960 4 45
    19 A" 3119 2994 0.960 4 46
    20 A" 1569 1460 0.930 4 47
    21 A" 1561 1430 0.916 4 48
    22 A" 1186 1187 1.000 4 49
    23 A" 1119 1036 0.926 4 50
    24 A" 595 607 1.021 4 51
    25 A" 168 187 1.112 4 52
    26 A" 118 136 1.150 4 53
CH3CH2NH2 Ethylamine 24 A" 260 218 0.838 5 54
    23 A" 315 259 0.823 5 55
    22 A" 793 816 1.028 5 56
    21 A" 1040 1117 1.074 5 57
    20 A" 1323 1293 0.978 5 58
    19 A" 1423 1238 0.870 5 59
    18 A" 1579 1455 0.921 5 60
    17 A" 3079 2906 0.944 5 61
    16 A" 3105 2924 0.942 5 62
    15 A" 3469 3412 0.984 5 63
CH3NH2 methyl amine 15 A" 333 268 0.805 6 64
    14 A" 995     6 65
    13 A" 1390 1335 0.960 6 66
    12 A" 1604 1485 0.926 6 67
    11 A" 3107 2985 0.961 6 68
    10 A" 3485 3427 0.983 6 69
    9 A' 807 780 0.967 6 70
    8 A' 1033 1044 1.011 6 71
CH3COOCH3 methyl acetate 27 A" 106 110 1.037 7 72
CH2CHCH3 Propene 1 A' 3204 3090 0.964 8 73
    2 A' 3133 3013 0.962 8 74
    3 A' 3122 2991 0.958 8 75
    4 A' 3094 2954 0.955 8 76
    5 A' 3027 2871 0.949 8 77
    6 A' 1708 1650 0.966 8 78
    7 A' 1580 1470 0.930 8 79
    8 A' 1515 1420 0.937 8 80
    9 A' 1481 1378 0.930 8 81
    10 A' 1373 1297 0.944 8 82
    11 A' 1224 1171 0.957 8 83
    12 A' 1002 963 0.961 8 84
    13 A' 901 920 1.021 8 85
    14 A' 441 428 0.971 8 86
    15 A" 3080 2954 0.959 8 87
    16 A" 1568 1443 0.920 8 88
    17 A" 1123 1045 0.931 8 89
    18 A" 1028 991 0.964 8 90
    19 A" 955 912 0.955 8 91
    20 A" 588 578 0.982 8 92
    21 A" 185 174 0.941 8 93
CH3CH2CHO Propanal 1 A' 3122 2981 0.955 9 94
    2 A' 3056 2904 0.950 9 95
    3 A' 3034 2895 0.954 9 96
    4 A' 2945 2809 0.954 9 97
    5 A' 1725 1743 1.010 9 98
    6 A' 1580 1460 0.924 9 99
    7 A' 1545 1416 0.916 9 100
    8 A' 1490 1390 0.933 9 101
    9 A' 1462 1376 0.941 9 102
    10 A' 1388 1335 0.962 9 103
    11 A' 1126 1093 0.971 9 104
    12 A' 1019 993 0.974 9 105
    13 A' 843 848 1.006 9 106
    14 A' 687 668 0.972 9 107
    15 A' 275 271 0.984 9 108
    16 A" 3125 2992 0.957 9 109
    17 A" 3063 2942 0.960 9 110
    18 A" 1582 1451 0.917 9 111
    19 A" 1335 1250 0.936 9 112
    20 A" 1189 1118 0.941 9 113
    21 A" 940 892 0.949 9 114
    22 A" 724 660 0.911 9 115
    23 A" 235 220 0.935 9 116
    24 A" 134 135 1.008 9 117
C5H8 Cyclopentene 1 A' 3204 3066 0.957 10 118
    2 A' 3121 2958 0.948 10 119
    3 A' 3087 2916 0.945 10 120
    4 A' 3067 2902 0.946 10 121
    5 A' 3042 2852 0.938 10 122
    6 A' 1672 1616 0.966 10 123
    7 A' 1581 1467 0.928 10 124
    8 A' 1559 1449 0.929 10 125
    9 A' 1352 1302 0.963 10 126
    10 A' 1282 1284 1.002 10 127
    11 A' 1178 1213 1.030 10 128
    12 A' 1096 1048 0.957 10 129
    13 A' 952 964 1.012 10 130
    14 A' 878 962 1.095 10 131
    15 A' 827 904 1.093 10 132
    16 A' 727 692 0.952 10 133
    17 A' 635 603 0.950 10 134
    18 A' 119 254 2.128 10 135
    19 A" 3174 3039 0.958 10 136
    20 A" 3085 2967 0.962 10 137
    21 A" 3042 2927 0.962 10 138
    22 A" 1569 1467 0.935 10 139
    23 A" 1406 1432 1.018 10 140
    24 A" 1371 1356 0.989 10 141
    25 A" 1353 1302 0.962 10 142
    26 A" 1255 1297 1.034 10 143
    27 A" 1211 1207 0.997 10 144
    28 A" 1030 1113 1.080 10 145
    29 A" 972 1082 1.113 10 146
    30 A" 922 937 1.016 10 147
    31 A" 880 800 0.909 10 148
    32 A" 793 702 0.885 10 149
    33 A" 385 387 1.006 10 150
CH3CHCHCH3 2-Butene, (E)- 1 A 3113 3011 0.967 11 151
    2 A 3094 2954 0.955 11 152
    3 A 3027 2874 0.950 11 153
    4 A 1735 1680 0.969 11 154
    5 A 1576 1457 0.925 11 155
    6 A 1481 1385 0.935 11 156
    7 A 1379 1309 0.949 11 157
    8 A 1187 1146 0.965 11 158
    9 A 878 866 0.986 11 159
CH3SSCH3 Disulfide, dimethyl 1 A 3145 2990 0.951 12 160
    2 A 3127 2983 0.954 12 161
    3 A 3052 2913 0.955 12 162
    4 A 1561 1426 0.913 12 163
    5 A 1551 1419 0.915 12 164
    6 A 1446 1311 0.907 12 165
    7 A 1038 955 0.920 12 166
    8 A 1033 949 0.919 12 167
    9 A 698 694 0.995 12 168
    10 A 515 509 0.988 12 169
    11 A 243 240 0.988 12 170
    12 A 154 134 0.871 12 171
    13 A 105 117 1.112 12 172
CF2 Difluoromethylene 1 A1 1236 1225 0.991 13 173
    2 A1 624 667 1.069 13 174
    3 B2 1189 1114 0.937 13 175
CS carbon monosulfide 1 Σ 1333 1285 0.964 14 176
LiO lithium oxide 1 Σ 900 815 0.905 15 177
NaO sodium monoxide 1 Σ 545 492 0.903 16 178
CH3CHCHCH3 2-Butene, (E)- 30 A 290 261 0.901 17 179
    29 A 1017 987 0.971 17 180
    28 A 1063 1072 1.009 17 181
    27 A 1387 1311 0.945 17 182
    26 A 1481 1393 0.940 17 183
    25 A 1583 1449 0.915 17 184
    24 A 3026 2899 0.958 17 185
    23 A 3091 2960 0.957 17 186
    22 A 3121 3021 0.968 17 187
    20 A 761 750 0.986 17 188
    19 A 1119 1039 0.929 17 189
    18 A 1568 1457 0.929 17 190
    17 A 3079 2954 0.959 17 191
    15 A 242 224 0.924 17 192
    14 A 1007 964 0.958 17 193
    13 A 1122 1057 0.942 17 194
    12 A 1567 1449 0.925 17 195
    11 A 3079 2960 0.961 17 196
    10 A 507 501 0.989 17 197
CH3CHCHCH3 2-Butene, (Z)- 26 A 1479 1420 0.960 18 198
    25 A 1575 1448 0.919 18 199
    24 A 3031 2900 0.957 18 200
    23 A 3103 2965 0.955 18 201
    22 A 3120 3033 0.972 18 202
    20 A 711 673 0.947 18 203
    19 A 1119 986 0.881 18 204
    18 A 1576 1448 0.919 18 205
    17 A 3078 2965 0.963 18 206
    15 A 383 396 1.033 18 207
    14 A 1012 880 0.869 18 208
    13 A 1115 1037 0.930 18 209
    12 A 1572 1464 0.931 18 210
    11 A 3077 2988 0.971 18 211
    10 A 309 290 0.937 18 212
    9 A 847 880 1.039 18 213
    8 A 1062 986 0.928 18 214
    7 A 1340 1261 0.941 18 215
    6 A 1489 1397 0.938 18 216
    5 A 1582 1448 0.916 18 217
    4 A 1725 1669 0.968 18 218
    3 A 3034 2878 0.948 18 219
    2 A 3125 2965 0.949 18 220
    1 A 3142 3033 0.965 18 221
C5H6 1,3-Cyclopentadiene 27 B2 835 805 0.964 19 222
    26 B2 958 959 1.001 19 223
    25 B2 1157 1090 0.942 19 224
    24 B2 1287 1239 0.962 19 225
    23 B2 1355 1292 0.953 19 226
    22 B2 1630 1580 0.969 19 227
    21 B2 3192 3043 0.953 19 228
    20 B2 3220 3105 0.964 19 229
    19 B1 359 350 0.974 19 230
    18 B1 676 664 0.983 19 231
    17 B1 933 891 0.955 19 232
    16 B1 976 925 0.947 19 233
    15 B1 3087 2900 0.940 19 234
    14 A2 518 516 0.997 19 235
    13 A2 726 700 0.964 19 236
    12 A2 912 941 1.031 19 237
C4H4N2 Pyrazine 24 B3u 446 418 0.938 20 238
    23 B3u 819 785 0.959 20 239
    22 B3g 729 704 0.965 20 240
    21 B3g 1396 1346 0.964 20 241
    20 B3g 1499 1525 1.018 20 242
    19 B3g 3176 3040 0.957 20 243
    18 B2u 989 1063 1.074 20 244
    17 B2u 1098 1149 1.046 20 245
    16 B2u 1447 1411 0.975 20 246
    15 B2u 3196 3069 0.960 20 247
    14 B2g 787 756 0.960 20 248
    13 B2g 1010 983 0.973 20 249
    12 B1u 1016 1018 1.002 20 250
    11 B1u 1166 1130 0.969 20 251
    10 B1u 1516 1483 0.978 20 252
    9 B1u 3180 3012 0.947 20 253
    8 B1g 963 927 0.963 20 254
    7 Au 370 350 0.945 20 255
    6 Au 1021 960 0.941 20 256
    5 Ag 631 602 0.954 20 257
    4 Ag 1006 1016 1.010 20 258
    3 Ag 1272 1233 0.969 20 259
    2 Ag 1571 1580 1.005 20 260
    1 Ag 3205 3055 0.953 20 261
C8H8 cubane 18 T2u 837 829 0.990 21 262
    17 T2u 1084 1036 0.956 21 263
    16 T2g 672 665 0.990 21 264
    15 T2g 828 821 0.992 21 265
    14 T2g 1213 1182 0.974 21 266
    13 T2g 3144 2970 0.945 21 267
    12 T1u 848 853 1.006 21 268
    11 T1u 1268 1230 0.970 21 269
    10 T1u 3155 2978 0.944 21 270
    9 T1g 1188 1130 0.951 21 271
    8 Eu 605 617 1.020 21 272
    7 Eu 1151 1151 1.000 21 273
    6 Eg 918 912 0.994 21 274
    5 Eg 1132 1083 0.956 21 275
    4 A2u 1056 839 0.794 21 276
    3 A2u 3135 2978 0.950 21 277
    2 A1g 987 1002 1.015 21 278
    1 A1g 3179 2995 0.942 21 279
SiH2Cl2 dichlorosilane 9 B2 625 590 0.944 22 280
    8 B2 929 876 0.943 22 281
    7 B1 621 602 0.970 22 282
    6 B1 2368 2237 0.945 22 283
    5 A2 758 710 0.937 22 284
    4 A1 198 188 0.951 22 285
    3 A1 554 527 0.951 22 286
    2 A1 988 954 0.966 22 287
    1 A1 2353 2224 0.945 22 288
C3H4 cyclopropene 15 B2 714 769 1.077 23 289
    14 B2 1103 1011 0.916 23 290
    13 B2 1134 1043 0.920 23 291
    12 B2 3280 3124 0.953 23 292
    11 B1 626 569 0.908 23 293
    10 B1 1121 1088 0.970 23 294
    9 B1 3198 2995 0.936 23 295
    8 A2 855 820 0.959 23 296
    7 A2 1051 996 0.948 23 297
    6 A1 927 905 0.976 23 298
    5 A1 1130 1110 0.982 23 299
    4 A1 1573 1483 0.943 23 300
    3 A1 1677 1653 0.986 23 301
    2 A1 3118 2909 0.933 23 302
    1 A1 3329 3158 0.949 23 303
SF6 Sulfur Hexafluoride 6 T2u 356 347 0.975 24 304
    5 T2g 524 525 1.001 24 305
    4 T1u 617 616 0.998 24 306
    3 T1u 1116 948 0.849 24 307
    2 Eg 752 642 0.853 24 308
    1 A1g 829 774 0.933 24 309
CH3SSCH3 Disulfide, dimethyl 24 B 166 134 0.809 25 310
    23 B 278 274 0.986 25 311
    22 B 693 691 0.997 25 312
    21 B 1030 949 0.921 25 313
    20 B 1041 955 0.917 25 314
    19 B 1439 1303 0.905 25 315
    18 B 1545 1415 0.916 25 316
    17 B 1565 1430 0.914 25 317
    16 B 3050 2915 0.956 25 318
    15 B 3126 2983 0.954 25 319
    14 B 3144 2990 0.951 25 320
C5H8 1,4-Pentadiene 33 A 84 331 3.948 26 321
    32 A 460 421 0.915 26 322
    31 A 606 721 1.190 26 323
    30 A 918 760 0.828 26 324
    29 A 956 920 0.962 26 325
    28 A 960 995 1.037 26 326
    27 A 1026 995 0.970 26 327
    26 A 1192 1060 0.890 26 328
    25 A 1355 1280 0.945 26 329
    24 A 1365 1314 0.962 26 330
    23 A 1513 1413 0.934 26 331
    22 A 1694 1640 0.968 26 332
    21 A 3059 2982 0.975 26 333
    20 A 3122 3012 0.965 26 334
    19 A 3135 3012 0.961 26 335
    18 A 3203 3080 0.962 26 336
    17 A 82 102 1.247 26 337
    16 A 308 137 0.445 26 338
    15 A 380 421 1.108 26 339
    14 A 673 562 0.835 26 340
    13 A 918 876 0.954 26 341
    12 A 960 918 0.956 26 342
    11 A 1026 995 0.970 26 343
    10 A 1118 1120 1.002 26 344
    9 A 1305 1263 0.968 26 345
    8 A 1363 1295 0.950 26 346
    7 A 1519 1413 0.930 26 347
    6 A 1549 1433 0.925 26 348
    5 A 1708 1644 0.962 26 349
    4 A 3018 2900 0.961 26 350
    3 A 3122 3012 0.965 26 351
    2 A 3135 3012 0.961 26 352
    1 A 3203 3080 0.962 26 353
CH3CHCHCH3 2-Butene, (Z)- 30 A 585 583 0.997 27 354
    29 A 966 986 1.020 27 355
    28 A 1186 1135 0.957 27 356
    27 A 1470 1397 0.951 27 357
C5H6 1,3-Cyclopentadiene 11 A2 1194 1100 0.921 28 358
    10 A1 839 802 0.956 28 359
    9 A1 883 915 1.037 28 360
    8 A1 958 994 1.037 28 361
    7 A1 1171 1106 0.945 28 362
    6 A1 1407 1365 0.970 28 363
    5 A1 1516 1378 0.909 28 364
    4 A1 1563 1500 0.960 28 365
    3 A1 3050 2886 0.946 28 366
    2 A1 3201 3075 0.961 28 367
    1 A1 3232 3091 0.956 28 368

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