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

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