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Release 17bSeptember 2015
NIST Standard Reference Database 101
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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
CH3NH2 methyl amine 1 A' 3508 3361 0.958 2 5
    2 A' 3110 2961 0.952 2 6
    3 A' 3018 2820 0.934 2 7
    4 A' 1677 1623 0.968 2 8
    5 A' 1504 1473 0.980 2 9
    6 A' 1468 1430 0.974 2 10
    7 A' 1206 1130 0.937 2 11
    8 A' 1093 1044 0.955 2 12
    9 A' 918 780 0.849 2 13
    10 A" 3588 3427 0.955 2 14
    11 A" 3151 2985 0.947 2 15
    12 A" 1522 1485 0.976 2 16
    13 A" 1376 1335 0.970 2 17
    14 A" 988     2 18
    15 A" 341 268 0.786 2 19
HNCO Isocyanic acid 1 A' 3702 3538 0.956 3 20
    2 A' 2362 2269 0.961 3 21
    3 A' 1346 1327 0.986 3 22
    4 A' 858 777 0.905 3 23
    5 A' 558 577 1.034 3 24
    6 A" 635 656 1.033 3 25
CH3CHCHCH3 2-Butene, (E)- 1 A 3165 3011 0.951 4 26
    2 A 3152 2954 0.937 4 27
    3 A 3058 2874 0.940 4 28
    4 A 1780 1680 0.944 4 29
    5 A 1491 1457 0.977 4 30
    6 A 1424 1385 0.973 4 31
    7 A 1331 1309 0.984 4 32
    8 A 1177 1146 0.974 4 33
    9 A 886 866 0.977 4 34
    10 A 501 501 1.000 4 35
    11 A 3128 2960 0.946 4 36
    12 A 1481 1449 0.978 4 37
    13 A 1073 1057 0.985 4 38
    14 A 1001 964 0.963 4 39
    15 A 245 224 0.914 4 40
    17 A 3129 2954 0.944 4 41
    18 A 1482 1457 0.983 4 42
    19 A 1065 1039 0.975 4 43
    20 A 749 750 1.001 4 44
    22 A 3171 3021 0.953 4 45
    23 A 3149 2960 0.940 4 46
    24 A 3057 2899 0.948 4 47
    25 A 1498 1449 0.968 4 48
    26 A 1424 1393 0.979 4 49
    27 A 1328 1311 0.987 4 50
    28 A 1104 1072 0.971 4 51
    29 A 987 987 1.000 4 52
    30 A 281 261 0.928 4 53
H2 Hydrogen diatomic 1 Σg 4399 4401 1.001 5 54
CF2 Difluoromethylene 1 A1 1283 1225 0.955 6 55
    2 A1 679 667 0.982 6 56
    3 B2 1199 1114 0.930 6 57
C4H4N2 Pyrazine 24 B3u 431 418 0.970 7 58
SF6 Sulfur Hexafluoride 4 T1u 598 616 1.029 8 59
    5 T2g 498 525 1.055 8 60
    6 T2u 341 347 1.016 8 61
C4H4N2 Pyrazine 23 B3u 814 785 0.964 9 62
    22 B3g 718 704 0.981 9 63
    21 B3g 1375 1346 0.979 9 64
C3H4 cyclopropene 4 A1 1525 1483 0.973 10 65
    5 A1 1191 1110 0.932 10 66
    6 A1 931 905 0.972 10 67
    7 A2 1020 996 0.977 10 68
    8 A2 840 820 0.977 10 69
    9 B1 3169 2995 0.945 10 70
    10 B1 1107 1088 0.983 10 71
    11 B1 592 569 0.962 10 72
    12 B2 3290 3124 0.950 10 73
    13 B2 1087 1043 0.960 10 74
    14 B2 1049 1011 0.964 10 75
    15 B2 808 769 0.952 10 76
CS carbon monosulfide 1 Σ 1351 1285 0.951 11 77
CH Methylidyne 1 Σ 2851 2861 1.004 12 78
    1 Σ 3154 3145 0.997 12 79
C4H4N2 Pyrazine 20 B3g 1617 1525 0.943 13 80
SiH2Cl2 dichlorosilane 1 A1 2304 2224 0.965 14 81
    2 A1 961 954 0.993 14 82
    3 A1 529 527 0.997 14 83
    4 A1 188 188 1.002 14 84
    5 A2 725 710 0.979 14 85
C4H4N2 Pyrazine 19 B3g 3207 3040 0.948 15 86
    18 B2u 1103 1063 0.963 15 87
    17 B2u 1175 1149 0.978 15 88
    16 B2u 1455 1411 0.970 15 89
HCl Hydrogen chloride 1 Σ 3043 2991 0.983 16 90
HF Hydrogen fluoride 1 Σ 4189 4138 0.988 17 91
C4H4N2 Pyrazine 15 B2u 3225 3069 0.952 18 92
    14 B2g 768 756 0.984 18 93
    13 B2g 989 983 0.994 18 94
    12 B1u 1051 1018 0.969 18 95
H2O Water 1 A1 3867 3657 0.946 19 96
    2 A1 1699 1595 0.939 19 97
    3 B2 3970 3756 0.946 19 98
C4H4N2 Pyrazine 11 B1u 1177 1130 0.960 20 99
    10 B1u 1540 1483 0.963 20 100
    9 B1u 3208 3012 0.939 20 101
    8 B1g 955 927 0.970 20 102
    7 Au 367 350 0.952 20 103
    6 Au 1007 960 0.953 20 104
    5 Ag 608 602 0.991 20 105
    4 Ag 1055 1016 0.963 20 106
    3 Ag 1264 1233 0.976 20 107
    2 Ag 1678 1580 0.942 20 108
    1 Ag 3230 3055 0.946 20 109
C5H8 Cyclopentene 33 A" 389 387 0.994 21 110
    32 A" 779 702 0.901 21 111
    31 A" 901 800 0.888 21 112
    30 A" 935 937 1.003 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
C5H8 Cyclopentene 29 A" 964 1082 1.123 23 117
    28 A" 1058 1113 1.052 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
C5H8 Cyclopentene 27 A" 1153 1207 1.047 26 124
    26 A" 1238 1297 1.047 26 125
    25 A" 1311 1302 0.993 26 126
NH Imidogen 1 Σ 3259 3283 1.007 27 127
    1 Σ 3311 3314 1.001 27 128
C5H8 Cyclopentene 24 A" 1345 1356 1.008 28 129
SiH2 silicon dihydride 1 A1 2080 1996 0.959 29 130
    2 A1 1042 999 0.959 29 131
    3 B2 2078 1993 0.959 29 132
SH Mercapto radical 1 Σ 2720 2696 0.991 30 133
PH phosphorus monohydride 1 Σ 2363 2364 1.000 31 134
C5H8 Cyclopentene 23 A" 1396 1432 1.026 32 135
AlH aluminum monohydride 1 Σ 1682 1682 1.000 33 136
BH2 boron dihydride 2 B2 2758 954 0.346 34 137
AlH2 aluminum dihydride 1 A1 1846 1770 0.959 35 138
    2 A1 773 760 0.984 35 139
    3 B2 1881 1807 0.960 35 140
C5H8 Cyclopentene 22 A" 1491 1467 0.984 36 141
    21 A" 3054 2927 0.958 36 142
    20 A" 3113 2967 0.953 36 143
    19 A" 3215 3039 0.945 36 144
    18 A' 179 254 1.415 36 145
    17 A' 597 603 1.009 36 146
    16 A' 719 692 0.962 36 147
    15 A' 842 904 1.074 36 148
    14 A' 932 962 1.032 36 149
CH2CHCH3 Propene 21 A" 199 174 0.874 37 150
    20 A" 584 578 0.990 37 151
    19 A" 938 912 0.972 37 152
CH3CH2NH2 Ethylamine 12 A' 947 892 0.942 38 153
    11 A' 1107 1086 0.981 38 154
    10 A' 1183 1016 0.858 38 155
    9 A' 1391 1397 1.005 38 156
    8 A' 1424 1378 0.968 38 157
    7 A' 1490 1465 0.983 38 158
    6 A' 1509 1487 0.985 38 159
    5 A' 1675 1622 0.968 38 160
    4 A' 3052 2860 0.937 38 161
    3 A' 3070 2840 0.925 38 162
    2 A' 3143 2985 0.950 38 163
    1 A' 3492 3345 0.958 38 164
CCl4 Carbon tetrachloride 4 T2 324 314 0.969 39 165
    3 T2 827 776 0.938 39 166
    2 E 226 217 0.960 39 167
    1 A1 469 459 0.979 39 168
SF6 Sulfur Hexafluoride 3 T1u 1027 948 0.922 40 169
    2 Eg 688 642 0.933 40 170
    1 A1g 770 774 1.005 40 171
CH3SSCH3 Disulfide, dimethyl 24 B 167 134 0.801 41 172
    23 B 267 274 1.024 41 173
    22 B 724 691 0.955 41 174
    21 B 975 949 0.973 41 175
    20 B 982 955 0.972 41 176
    19 B 1353 1303 0.963 41 177
    18 B 1463 1415 0.967 41 178
    17 B 1484 1430 0.963 41 179
    16 B 3075 2915 0.948 41 180
    15 B 3176 2983 0.939 41 181
    14 B 3190 2990 0.937 41 182
    13 A 97 117 1.211 41 183
    12 A 158 134 0.848 41 184
    11 A 237 240 1.012 41 185
    10 A 508 509 1.002 41 186
    9 A 727 694 0.955 41 187
    8 A 977 949 0.971 41 188
    7 A 983 955 0.971 41 189
    6 A 1362 1311 0.963 41 190
    5 A 1469 1419 0.966 41 191
    4 A 1481 1426 0.963 41 192
    3 A 3077 2913 0.947 41 193
    2 A 3176 2983 0.939 41 194
    1 A 3190 2990 0.937 41 195
CH3CHCHCH3 2-Butene, (Z)- 30 A 563 583 1.036 42 196
    29 A 999 986 0.987 42 197
    28 A 1164 1135 0.975 42 198
    27 A 1390 1397 1.005 42 199
    26 A 1454 1420 0.977 42 200
    25 A 1491 1448 0.971 42 201
    24 A 3062 2900 0.947 42 202
    23 A 3158 2965 0.939 42 203
    22 A 3173 3033 0.956 42 204
    20 A 702 673 0.959 42 205
    19 A 1070 986 0.921 42 206
    18 A 1488 1448 0.973 42 207
    17 A 3129 2965 0.948 42 208
    15 A 386 396 1.027 42 209
    14 A 1002 880 0.878 42 210
    13 A 1059 1037 0.980 42 211
    12 A 1483 1464 0.987 42 212
    11 A 3129 2988 0.955 42 213
    10 A 291 290 0.998 42 214
    9 A 885 880 0.995 42 215
    8 A 1028 986 0.959 42 216
    7 A 1292 1261 0.976 42 217
    6 A 1427 1397 0.979 42 218
    5 A 1497 1448 0.967 42 219
    4 A 1772 1669 0.942 42 220
    3 A 3066 2878 0.939 42 221
    2 A 3178 2965 0.933 42 222
    1 A 3193 3033 0.950 42 223
C5H6 1,3-Cyclopentadiene 27 B2 814 805 0.990 43 224
    26 B2 987 959 0.972 43 225
    25 B2 1113 1090 0.979 43 226
    24 B2 1284 1239 0.965 43 227
    23 B2 1339 1292 0.965 43 228
    22 B2 1675 1580 0.943 43 229
    21 B2 3233 3043 0.941 43 230
    20 B2 3259 3105 0.953 43 231
    19 B1 341 350 1.027 43 232
    18 B1 683 664 0.972 43 233
    17 B1 933 891 0.955 43 234
    16 B1 953 925 0.971 43 235
    15 B1 3110 2900 0.933 43 236
    14 A2 509 516 1.013 43 237
    13 A2 722 700 0.970 43 238
    12 A2 939 941 1.002 43 239
    11 A2 1137 1100 0.967 43 240
    10 A1 808 802 0.993 43 241
    9 A1 940 915 0.973 43 242
    8 A1 1023 994 0.972 43 243
    7 A1 1131 1106 0.978 43 244
    6 A1 1414 1365 0.965 43 245
    5 A1 1434 1378 0.961 43 246
    4 A1 1609 1500 0.933 43 247
    3 A1 3066 2886 0.941 43 248
    2 A1 3242 3075 0.949 43 249
    1 A1 3268 3091 0.946 43 250
C3H4 cyclopropene 1 A1 3335 3158 0.947 44 251
    2 A1 3094 2909 0.940 44 252
    3 A1 1729 1653 0.956 44 253
OH Hydroxyl radical 1 Σ 3752 3738 0.996 45 254
NH3 Ammonia 1 A1 3474 3337 0.961 46 255
    2 A1 1178 950 0.806 46 256
    3 E 3601 3444 0.956 46 257
    4 E 1697 1627 0.959 46 258
H2S Hydrogen sulfide 1 A1 2751 2615 0.951 47 259
    2 A1 1219 1183 0.970 47 260
    3 B2 2771 2626 0.948 47 261
PH3 Phosphine 1 A1 2437 2323 0.953 48 262
    2 A1 1043 992 0.951 48 263
    3 E 2448 2328 0.951 48 264
    4 E 1155 1118 0.968 48 265
SiH4 Silane 1 A1 2256 2187 0.969 49 266
C8H8 cubane 18 T2u 842 829 0.984 50 267
    17 T2u 1102 1036 0.940 50 268
    16 T2g 674 665 0.987 50 269
    15 T2g 846 821 0.971 50 270
    14 T2g 1247 1182 0.948 50 271
    13 T2g 3147 2970 0.944 50 272
    12 T1u 874 853 0.976 50 273
    11 T1u 1284 1230 0.958 50 274
    10 T1u 3155 2978 0.944 50 275
    9 T1g 1162 1130 0.973 50 276
    8 Eu 624 617 0.989 50 277
    7 Eu 1169 1151 0.985 50 278
    6 Eg 920 912 0.991 50 279
    5 Eg 1143 1083 0.948 50 280
    4 A2u 1043 839 0.804 50 281
    3 A2u 3138 2978 0.949 50 282
    2 A1g 1036 1002 0.967 50 283
    1 A1g 3173 2995 0.944 50 284
SiH4 Silane 2 E 986 975 0.989 51 285
    3 T2 2267 2191 0.966 51 286
    4 T2 936 914 0.977 51 287
PH2 Phosphino radical 1 A1 2409 2310 0.959 52 288
    2 A1 1142 1102 0.965 52 289
NH2 Amino radical 1 A1 3368 3219 0.956 53 290
    2 A1 1575 1497 0.951 53 291
    3 B2 3464 3301 0.953 53 292
PH phosphorus monohydride 1 Σ 2393 2415 1.009 54 293
C5H8 Cyclopentene 13 A' 993 964 0.970 55 294
    12 A' 1078 1048 0.972 55 295
    11 A' 1128 1213 1.075 55 296
    10 A' 1242 1284 1.034 55 297
    9 A' 1351 1302 0.964 55 298
    8 A' 1481 1449 0.978 55 299
    7 A' 1509 1467 0.972 55 300
    6 A' 1707 1616 0.947 55 301
    5 A' 3052 2852 0.934 55 302
    4 A' 3082 2902 0.942 55 303
    3 A' 3115 2916 0.936 55 304
    2 A' 3144 2958 0.941 55 305
    1 A' 3242 3066 0.946 55 306
CH2CHCH3 Propene 18 A" 1021 991 0.971 56 307
    17 A" 1071 1045 0.976 56 308
    16 A" 1482 1443 0.974 56 309
    15 A" 3132 2954 0.943 56 310
    14 A' 422 428 1.014 56 311
    13 A' 944 920 0.975 56 312
    12 A' 947 963 1.017 56 313
    11 A' 1197 1171 0.978 56 314
    10 A' 1325 1297 0.979 56 315
    9 A' 1413 1378 0.975 56 316
    8 A' 1460 1420 0.972 56 317
    7 A' 1496 1470 0.983 56 318
    6 A' 1743 1650 0.946 56 319
    5 A' 3060 2871 0.938 56 320
    4 A' 3154 2954 0.937 56 321
    3 A' 3169 2991 0.944 56 322
    2 A' 3182 3013 0.947 56 323
    1 A' 3267 3090 0.946 56 324
CH3CH2NH2 Ethylamine 24 A" 266 218 0.820 57 325
    23 A" 324 259 0.798 57 326
    22 A" 783 816 1.042 57 327
    21 A" 1020 1117 1.095 57 328
    20 A" 1283 1293 1.007 57 329
    19 A" 1410 1238 0.878 57 330
    18 A" 1495 1455 0.973 57 331
    17 A" 3111 2906 0.934 57 332
    16 A" 3141 2924 0.931 57 333
    15 A" 3573 3412 0.955 57 334
    14 A' 405 403 0.994 57 335
    13 A' 903 773 0.856 57 336
SiH2Cl2 dichlorosilane 6 B1 2320 2237 0.964 58 337
    7 B1 601 602 1.001 58 338
    8 B2 896 876 0.978 58 339
    9 B2 596 590 0.990 58 340
AlH3 aluminum trihydride 1 A1' 1931 1900 0.984 59 341
    2 A2" 728 698 0.958 59 342
    3 E' 1940 1883 0.970 59 343
    4 E' 797 783 0.983 59 344
SiH Silylidyne 1 Σ 2045 2043 0.999 60 345

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