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Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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