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

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