National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

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