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Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
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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/cc-pVDZ

Scale factor How many Source
Molecules Vibrations
0.957 ± 0.024 42 342 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CCl4 Carbon tetrachloride 1 A1 469 459 0.979 1 1
CH4 Methane 1 A1 3060 2917 0.953 2 2
    2 E 1560 1534 0.983 2 3
    3 T2 3197 3019 0.944 2 4
    4 T2 1344 1306 0.972 2 5
CH3CH2NH2 Ethylamine 1 A' 3492 3345 0.958 3 6
    2 A' 3143 2985 0.950 3 7
    3 A' 3070 2840 0.925 3 8
    4 A' 3052 2860 0.937 3 9
    5 A' 1675 1622 0.968 3 10
    6 A' 1509 1487 0.985 3 11
    7 A' 1490 1465 0.983 3 12
    8 A' 1424 1378 0.968 3 13
    9 A' 1391 1397 1.005 3 14
    10 A' 1183 1016 0.858 3 15
    11 A' 1107 1086 0.981 3 16
    12 A' 947 892 0.942 3 17
    13 A' 903 773 0.856 3 18
    14 A' 405 403 0.994 3 19
    15 A" 3573 3412 0.955 3 20
    16 A" 3141 2924 0.931 3 21
    17 A" 3111 2906 0.934 3 22
    18 A" 1495 1455 0.973 3 23
    19 A" 1410 1238 0.878 3 24
    20 A" 1283 1293 1.007 3 25
    21 A" 1020 1117 1.095 3 26
    22 A" 783 816 1.042 3 27
    23 A" 324 259 0.798 3 28
    24 A" 266 218 0.820 3 29
HNCO Isocyanic acid 1 A' 3702 3538 0.956 4 30
    2 A' 2362 2269 0.961 4 31
    3 A' 1346 1327 0.986 4 32
    4 A' 858 777 0.905 4 33
    5 A' 558 577 1.034 4 34
    6 A" 635 656 1.033 4 35
CH2CHCH3 Propene 1 A' 3267 3090 0.946 5 36
    2 A' 3182 3013 0.947 5 37
CCl4 Carbon tetrachloride 4 T2 324 314 0.969 6 38
    3 T2 827 776 0.938 6 39
    2 E 226 217 0.960 6 40
CH3NH2 methyl amine 15 A" 341 268 0.786 7 41
    14 A" 988     7 42
    13 A" 1376 1335 0.970 7 43
    12 A" 1522 1485 0.976 7 44
    11 A" 3151 2985 0.947 7 45
    10 A" 3588 3427 0.955 7 46
    9 A' 918 780 0.849 7 47
    8 A' 1093 1044 0.955 7 48
    7 A' 1206 1130 0.937 7 49
    6 A' 1468 1430 0.974 7 50
    5 A' 1504 1473 0.980 7 51
    4 A' 1677 1623 0.968 7 52
    3 A' 3018 2820 0.934 7 53
    2 A' 3110 2961 0.952 7 54
    1 A' 3508 3361 0.958 7 55
CH2CHCH3 Propene 3 A' 3169 2991 0.944 8 56
    4 A' 3154 2954 0.937 8 57
    5 A' 3060 2871 0.938 8 58
    6 A' 1743 1650 0.946 8 59
    7 A' 1496 1470 0.983 8 60
    8 A' 1460 1420 0.972 8 61
    9 A' 1413 1378 0.975 8 62
    10 A' 1325 1297 0.979 8 63
    11 A' 1197 1171 0.978 8 64
    12 A' 947 963 1.017 8 65
    13 A' 944 920 0.975 8 66
    14 A' 422 428 1.014 8 67
    15 A" 3132 2954 0.943 8 68
    16 A" 1482 1443 0.974 8 69
    17 A" 1071 1045 0.976 8 70
    18 A" 1021 991 0.971 8 71
    19 A" 938 912 0.972 8 72
    20 A" 584 578 0.990 8 73
    21 A" 199 174 0.874 8 74
C5H8 Cyclopentene 1 A' 3242 3066 0.946 9 75
    2 A' 3144 2958 0.941 9 76
    3 A' 3115 2916 0.936 9 77
    4 A' 3082 2902 0.942 9 78
    5 A' 3052 2852 0.934 9 79
    6 A' 1707 1616 0.947 9 80
    7 A' 1509 1467 0.972 9 81
    8 A' 1481 1449 0.978 9 82
    9 A' 1351 1302 0.964 9 83
    10 A' 1242 1284 1.034 9 84
    11 A' 1128 1213 1.075 9 85
    12 A' 1078 1048 0.972 9 86
    13 A' 993 964 0.970 9 87
    14 A' 932 962 1.032 9 88
    15 A' 842 904 1.074 9 89
    16 A' 719 692 0.962 9 90
    17 A' 597 603 1.009 9 91
    18 A' 179 254 1.415 9 92
    19 A" 3215 3039 0.945 9 93
    20 A" 3113 2967 0.953 9 94
    21 A" 3054 2927 0.958 9 95
    22 A" 1491 1467 0.984 9 96
    23 A" 1396 1432 1.026 9 97
    24 A" 1345 1356 1.008 9 98
    25 A" 1311 1302 0.993 9 99
    26 A" 1238 1297 1.047 9 100
    27 A" 1153 1207 1.047 9 101
    28 A" 1058 1113 1.052 9 102
    29 A" 964 1082 1.123 9 103
    30 A" 935 937 1.003 9 104
    31 A" 901 800 0.888 9 105
    32 A" 779 702 0.901 9 106
    33 A" 389 387 0.994 9 107
C8H8 cubane 1 A1g 3173 2995 0.944 10 108
    2 A1g 1036 1002 0.967 10 109
    3 A2u 3138 2978 0.949 10 110
    4 A2u 1043 839 0.804 10 111
    5 Eg 1143 1083 0.948 10 112
    6 Eg 920 912 0.991 10 113
    7 Eu 1169 1151 0.985 10 114
    8 Eu 624 617 0.989 10 115
    9 T1g 1162 1130 0.973 10 116
    10 T1u 3155 2978 0.944 10 117
    11 T1u 1284 1230 0.958 10 118
    12 T1u 874 853 0.976 10 119
    13 T2g 3147 2970 0.944 10 120
    14 T2g 1247 1182 0.948 10 121
    15 T2g 846 821 0.971 10 122
    16 T2g 674 665 0.987 10 123
    17 T2u 1102 1036 0.940 10 124
    18 T2u 842 829 0.984 10 125
C4H4N2 Pyrazine 1 Ag 3230 3055 0.946 11 126
    2 Ag 1678 1580 0.942 11 127
    3 Ag 1264 1233 0.976 11 128
    4 Ag 1055 1016 0.963 11 129
    5 Ag 608 602 0.991 11 130
    6 Au 1007 960 0.953 11 131
    7 Au 367 350 0.952 11 132
    8 B1g 955 927 0.970 11 133
    9 B1u 3208 3012 0.939 11 134
    10 B1u 1540 1483 0.963 11 135
    11 B1u 1177 1130 0.960 11 136
    12 B1u 1051 1018 0.969 11 137
    13 B2g 989 983 0.994 11 138
    14 B2g 768 756 0.984 11 139
    15 B2u 3225 3069 0.952 11 140
    16 B2u 1455 1411 0.970 11 141
    17 B2u 1175 1149 0.978 11 142
    18 B2u 1103 1063 0.963 11 143
    19 B3g 3207 3040 0.948 11 144
    20 B3g 1617 1525 0.943 11 145
    21 B3g 1375 1346 0.979 11 146
    22 B3g 718 704 0.981 11 147
    23 B3u 814 785 0.964 11 148
    24 B3u 431 418 0.970 11 149
C5H6 1,3-Cyclopentadiene 1 A1 3268 3091 0.946 12 150
    2 A1 3242 3075 0.949 12 151
    3 A1 3066 2886 0.941 12 152
    4 A1 1609 1500 0.933 12 153
    5 A1 1434 1378 0.961 12 154
    6 A1 1414 1365 0.965 12 155
    7 A1 1131 1106 0.978 12 156
    8 A1 1023 994 0.972 12 157
    9 A1 940 915 0.973 12 158
    10 A1 808 802 0.993 12 159
    11 A2 1137 1100 0.967 12 160
    12 A2 939 941 1.002 12 161
    13 A2 722 700 0.970 12 162
    14 A2 509 516 1.013 12 163
    15 B1 3110 2900 0.933 12 164
    16 B1 953 925 0.971 12 165
    17 B1 933 891 0.955 12 166
    18 B1 683 664 0.972 12 167
    19 B1 341 350 1.027 12 168
    20 B2 3259 3105 0.953 12 169
    21 B2 3233 3043 0.941 12 170
    22 B2 1675 1580 0.943 12 171
    23 B2 1339 1292 0.965 12 172
    24 B2 1284 1239 0.965 12 173
    25 B2 1113 1090 0.979 12 174
    26 B2 987 959 0.972 12 175
    27 B2 814 805 0.990 12 176
CH3CHCHCH3 2-Butene, (Z)- 1 A 3193 3033 0.950 13 177
    2 A 3178 2965 0.933 13 178
    3 A 3066 2878 0.939 13 179
    4 A 1772 1669 0.942 13 180
    5 A 1497 1448 0.967 13 181
    6 A 1427 1397 0.979 13 182
    7 A 1292 1261 0.976 13 183
    8 A 1028 986 0.959 13 184
    9 A 885 880 0.995 13 185
    10 A 291 290 0.998 13 186
    11 A 3129 2988 0.955 13 187
    12 A 1483 1464 0.987 13 188
    13 A 1059 1037 0.980 13 189
    14 A 1002 880 0.878 13 190
    15 A 386 396 1.027 13 191
    17 A 3129 2965 0.948 13 192
    18 A 1488 1448 0.973 13 193
    19 A 1070 986 0.921 13 194
    20 A 702 673 0.959 13 195
    22 A 3173 3033 0.956 13 196
    23 A 3158 2965 0.939 13 197
    24 A 3062 2900 0.947 13 198
    25 A 1491 1448 0.971 13 199
    26 A 1454 1420 0.977 13 200
    27 A 1390 1397 1.005 13 201
    28 A 1164 1135 0.975 13 202
    29 A 999 986 0.987 13 203
    30 A 563 583 1.036 13 204
CH3CHCHCH3 2-Butene, (E)- 1 A 3165 3011 0.951 14 205
    2 A 3152 2954 0.937 14 206
    3 A 3058 2874 0.940 14 207
    4 A 1780 1680 0.944 14 208
    5 A 1491 1457 0.977 14 209
    6 A 1424 1385 0.973 14 210
    7 A 1331 1309 0.984 14 211
    8 A 1177 1146 0.974 14 212
    9 A 886 866 0.977 14 213
    10 A 501 501 1.000 14 214
    11 A 3128 2960 0.946 14 215
    12 A 1481 1449 0.978 14 216
    13 A 1073 1057 0.985 14 217
    14 A 1001 964 0.963 14 218
    15 A 245 224 0.914 14 219
    17 A 3129 2954 0.944 14 220
    18 A 1482 1457 0.983 14 221
    19 A 1065 1039 0.975 14 222
    20 A 749 750 1.001 14 223
    22 A 3171 3021 0.953 14 224
    23 A 3149 2960 0.940 14 225
    24 A 3057 2899 0.948 14 226
    25 A 1498 1449 0.968 14 227
    26 A 1424 1393 0.979 14 228
    27 A 1328 1311 0.987 14 229
    28 A 1104 1072 0.971 14 230
    29 A 987 987 1.000 14 231
    30 A 281 261 0.928 14 232
CH3SSCH3 Disulfide, dimethyl 1 A 3190 2990 0.937 15 233
    2 A 3176 2983 0.939 15 234
    3 A 3077 2913 0.947 15 235
    4 A 1481 1426 0.963 15 236
    5 A 1469 1419 0.966 15 237
    6 A 1362 1311 0.963 15 238
    7 A 983 955 0.971 15 239
    8 A 977 949 0.971 15 240
    9 A 727 694 0.955 15 241
    10 A 508 509 1.002 15 242
    11 A 237 240 1.012 15 243
    12 A 158 134 0.848 15 244
    13 A 97 117 1.211 15 245
    14 B 3190 2990 0.937 15 246
    15 B 3176 2983 0.939 15 247
    16 B 3075 2915 0.948 15 248
    17 B 1484 1430 0.963 15 249
    18 B 1463 1415 0.967 15 250
    19 B 1353 1303 0.963 15 251
    20 B 982 955 0.972 15 252
    21 B 975 949 0.973 15 253
    22 B 724 691 0.955 15 254
    23 B 267 274 1.024 15 255
    24 B 167 134 0.801 15 256
H2 Hydrogen diatomic 1 Σg 4399 4401 1.001 16 257
CF2 Difluoromethylene 1 A1 1283 1225 0.955 17 258
    2 A1 679 667 0.982 17 259
    3 B2 1199 1114 0.930 17 260
SF6 Sulfur Hexafluoride 1 A1g 770 774 1.005 18 261
    2 Eg 688 642 0.933 18 262
    3 T1u 1027 948 0.922 18 263
    4 T1u 598 616 1.029 18 264
    5 T2g 498 525 1.055 18 265
    6 T2u 341 347 1.016 18 266
C3H4 cyclopropene 1 A1 3335 3158 0.947 19 267
    2 A1 3094 2909 0.940 19 268
    3 A1 1729 1653 0.956 19 269
    4 A1 1525 1483 0.973 19 270
    5 A1 1191 1110 0.932 19 271
    6 A1 931 905 0.972 19 272
    7 A2 1020 996 0.977 19 273
    8 A2 840 820 0.977 19 274
    9 B1 3169 2995 0.945 19 275
    10 B1 1107 1088 0.983 19 276
    11 B1 592 569 0.962 19 277
    12 B2 3290 3124 0.950 19 278
    13 B2 1087 1043 0.960 19 279
    14 B2 1049 1011 0.964 19 280
    15 B2 808 769 0.952 19 281
CS carbon monosulfide 1 Σ 1351 1285 0.951 20 282
CH Methylidyne 1 Σ 2851 2861 1.004 21 283
    1 Σ 3154 3145 0.997 21 284
OH Hydroxyl radical 1 Σ 3752 3738 0.996 22 285
SiH2Cl2 dichlorosilane 1 A1 2304 2224 0.965 23 286
    2 A1 961 954 0.993 23 287
    3 A1 529 527 0.997 23 288
    4 A1 188 188 1.002 23 289
    5 A2 725 710 0.979 23 290
    6 B1 2320 2237 0.964 23 291
    7 B1 601 602 1.001 23 292
    8 B2 896 876 0.978 23 293
    9 B2 596 590 0.990 23 294
HCl Hydrogen chloride 1 Σ 3043 2991 0.983 24 295
HF Hydrogen fluoride 1 Σ 4189 4138 0.988 25 296
NH3 Ammonia 1 A1 3474 3337 0.961 26 297
    2 A1 1178 950 0.806 26 298
    3 E 3601 3444 0.956 26 299
    4 E 1697 1627 0.959 26 300
H2O Water 1 A1 3867 3657 0.946 27 301
    2 A1 1699 1595 0.939 27 302
    3 B2 3970 3756 0.946 27 303
H2S Hydrogen sulfide 1 A1 2751 2615 0.951 28 304
    2 A1 1219 1183 0.970 28 305
    3 B2 2771 2626 0.948 28 306
AlH3 aluminum trihydride 1 A1' 1931 1900 0.984 29 307
    2 A2" 728 698 0.958 29 308
    3 E' 1940 1883 0.970 29 309
    4 E' 797 783 0.983 29 310
PH3 Phosphine 2 A1 1043 992 0.951 30 311
    3 E 2448 2328 0.951 30 312
    4 E 1155 1118 0.968 30 313
BH3 boron trihydride 2 A2" 1163 1148 0.987 31 314
    3 E' 2713 2602 0.959 31 315
    4 E' 1218 1197 0.982 31 316
PH2 Phosphino radical 1 A1 2409 2310 0.959 32 317
    2 A1 1142 1102 0.965 32 318
BH Boron monohydride 1 Σ 2362 2367 1.002 33 319
NH2 Amino radical 1 A1 3368 3219 0.956 34 320
    2 A1 1575 1497 0.951 34 321
    3 B2 3464 3301 0.953 34 322
NH Imidogen 1 Σ 3259 3283 1.007 35 323
    1 Σ 3311 3314 1.001 35 324
SiH Silylidyne 1 Σ 2045 2043 0.999 36 325
SiH2 silicon dihydride 1 A1 2080 1996 0.959 37 326
    2 A1 1042 999 0.959 37 327
    3 B2 2078 1993 0.959 37 328
SH Mercapto radical 1 Σ 2720 2696 0.991 38 329
PH phosphorus monohydride 1 Σ 2363 2364 1.000 39 330
    1 Σ 2393 2415 1.009 39 331
AlH aluminum monohydride 1 Σ 1682 1682 1.000 40 332
BH2 boron dihydride 2 B2 2758 954 0.346 41 333
PH3 Phosphine 1 A1 2437 2323 0.953 42 334
AlH2 aluminum dihydride 3 B2 1881 1807 0.960 43 335
    2 A1 773 760 0.984 43 336
    1 A1 1846 1770 0.959 43 337
SiH3 Silyl radical 4 E 944 922 0.977 44 338
    3 E 2262 2185 0.966 44 339
    2 A1 786 728 0.926 44 340
    1 A1 2226 2136 0.959 44 341
SiH4 Silane 4 T2 936 914 0.977 45 342
    3 T2 2267 2191 0.966 45 343
    2 E 986 975 0.989 45 344
    1 A1 2256 2187 0.969 45 345

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