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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 AM1

Scale factor How many Source
Molecules Vibrations
0.954 ± 0.059 231 2457 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 3120 2782 0.892 1 1
    2 A1 2053 1746 0.850 1 2
    3 A1 1443 1500 1.039 1 3
    4 B1 1155 1167 1.011 1 4
    5 B2 3086 2843 0.921 1 5
    6 B2 1162 1249 1.074 1 6
CH3OH Methyl alcohol 1 A' 3502 3681 1.051 2 7
    2 A' 3148 3000 0.953 2 8
    3 A' 3074 2844 0.925 2 9
    4 A' 1520 1477 0.971 2 10
    5 A' 1471 1455 0.989 2 11
    6 A' 1381 1345 0.974 2 12
    7 A' 1361 1060 0.779 2 13
    8 A' 1128 1033 0.916 2 14
    9 A" 3055 2960 0.969 2 15
    10 A" 1369 1477 1.079 2 16
    11 A" 1185 1165 0.983 2 17
    12 A" 290 200 0.690 2 18
CH4 Methane 1 A1 3215 2917 0.907 3 19
    2 E 1411 1534 1.087 3 20
    3 T2 3103 3019 0.973 3 21
    4 T2 1380 1306 0.946 3 22
C2H6 Ethane 1 A1g 3147 2896 0.920 4 23
    2 A1g 1445 1388 0.961 4 24
    3 A1g 1247 995 0.798 4 25
    4 A1u 202 289 1.429 4 26
    5 A2u 3164 2915 0.921 4 27
    6 A2u 1431 1370 0.957 4 28
    7 Eg 3048 2969 0.974 4 29
    8 Eg 1394 1468 1.053 4 30
    9 Eg 1183 1190 1.006 4 31
    10 Eu 3072 2974 0.968 4 32
    11 Eu 1395 1460 1.047 4 33
    12 Eu 889 822 0.924 4 34
CH3NH2 methyl amine 1 A' 3470 3361 0.969 5 35
    2 A' 3104 2961 0.954 5 36
    3 A' 2981 2820 0.946 5 37
    4 A' 1733 1623 0.936 5 38
    5 A' 1477 1473 0.997 5 39
    6 A' 1376 1430 1.039 5 40
    7 A' 1350 1130 0.837 5 41
    8 A' 1130 1044 0.923 5 42
    9 A' 925 780 0.843 5 43
    10 A" 3425 3427 1.001 5 44
    11 A" 3020 2985 0.988 5 45
    12 A" 1380 1485 1.076 5 46
    13 A" 1347 1335 0.991 5 47
    14 A" 1012     5 48
    15 A" 247 268 1.087 5 49
HCN Hydrogen cyanide 1 Σ 3386 3312 0.978 6 50
    2 Σ 2380 2089 0.878 6 51
    3 Π 924 712 0.771 6 52
CH3CHClCH3 Propane, 2-chloro- 1 A' 3155 3005 0.952 7 53
    2 A' 3069 2955 0.963 7 54
    3 A' 3061 2927 0.956 7 55
    4 A' 3028 2878 0.950 7 56
    5 A' 1439 1472 1.023 7 57
    6 A' 1393 1454 1.044 7 58
    7 A' 1386 1390 1.003 7 59
    8 A' 1255 1270 1.012 7 60
    9 A' 1210 1163 0.961 7 61
    10 A' 1085 1065 0.982 7 62
    11 A' 1035 888 0.858 7 63
    12 A' 713 633 0.888 7 64
    13 A' 461 418 0.907 7 65
    14 A' 357 336 0.941 7 66
    15 A' 174 253 1.451 7 67
    16 A" 3156 2997 0.950 7 68
    17 A" 3064 2985 0.974 7 69
    18 A" 3059 2947 0.963 7 70
    19 A" 1426 1472 1.032 7 71
    20 A" 1389 1454 1.047 7 72
    21 A" 1385 1377 0.994 7 73
    22 A" 1379 1334 0.967 7 74
    23 A" 1216 1123 0.924 7 75
    24 A" 1014 972 0.958 7 76
    25 A" 984 936 0.951 7 77
    26 A" 334 317 0.949 7 78
    27 A" 151 276 1.828 7 79
C3H6O 2-Propen-1-ol 1 A 3505 3675 1.049 8 80
    2 A 3217 3102 0.964 8 81
    3 A 3183 3022 0.949 8 82
    4 A 3159 2995 0.948 8 83
    5 A 3071 2934 0.955 8 84
    6 A 3007 2866 0.953 8 85
    7 A 1867 1654 0.886 8 86
    8 A 1538 1453 0.945 8 87
    9 A 1419 1414 0.996 8 88
    10 A 1405 1384 0.985 8 89
    11 A 1373 1320 0.962 8 90
    12 A 1323 1293 0.977 8 91
    13 A 1277 1191 0.933 8 92
    14 A 1228 1132 0.922 8 93
    15 A 1211 1110 0.917 8 94
    16 A 1060 1038 0.979 8 95
    17 A 1046 995 0.951 8 96
    18 A 968 919 0.950 8 97
    19 A 904 885 0.979 8 98
    20 A 557 606 1.088 8 99
    22 A 327 377 1.153 8 100
    23 A 192 277 1.441 8 101
    24 A 48 188 3.944 8 102
C5H11N Piperidine 1 A' 3408 3341 0.980 9 103
    2 A' 3104 2947 0.949 9 104
    3 A' 3096 2931 0.947 9 105
    4 A' 3043 2917 0.959 9 106
    5 A' 3037 2892 0.952 9 107
    6 A' 3019 2850 0.944 9 108
    7 A' 2949 2730 0.926 9 109
    8 A' 1483 1476 0.995 9 110
    9 A' 1419 1452 1.023 9 111
    10 A' 1411 1444 1.023 9 112
    11 A' 1403 1386 0.988 9 113
    12 A' 1387 1365 0.984 9 114
    13 A' 1253 1346 1.074 9 115
    14 A' 1239 1266 1.022 9 116
    15 A' 1185 1164 0.983 9 117
    16 A' 1179 1035 0.878 9 118
    17 A' 1078 1006 0.933 9 119
    18 A' 1038 906 0.873 9 120
    19 A' 1019 853 0.837 9 121
    20 A' 917 822 0.896 9 122
    21 A' 828 743 0.898 9 123
    22 A' 608 546 0.898 9 124
    23 A' 493 432 0.877 9 125
    24 A' 307 404 1.315 9 126
    25 A' 197 246 1.248 9 127
    26 A" 3102 2940 0.948 9 128
    27 A" 3039 2902 0.955 9 129
    28 A" 3033 2850 0.940 9 130
    29 A" 2948 2803 0.951 9 131
    30 A" 1546 1468 0.950 9 132
    31 A" 1462 1460 0.999 9 133
    32 A" 1417 1436 1.013 9 134
    33 A" 1401 1332 0.951 9 135
    34 A" 1385 1318 0.951 9 136
    35 A" 1376 1285 0.934 9 137
    36 A" 1320 1258 0.953 9 138
    37 A" 1246 1191 0.956 9 139
    38 A" 1218 1146 0.941 9 140
    39 A" 1141 1115 0.977 9 141
    40 A" 1140 1052 0.923 9 142
    41 A" 1037 964 0.930 9 143
    42 A" 989 874 0.884 9 144
    43 A" 847 810 0.956 9 145
    44 A" 500 445 0.890 9 146
    45 A" 194 254 1.312 9 147
CH2N4 1H-Tetrazole 1 A' 3473 3447 0.993 10 148
    2 A' 3203 3102 0.968 10 149
    3 A' 1674 1441 0.861 10 150
    4 A' 1564 1384 0.885 10 151
    5 A' 1479 1259 0.851 10 152
    6 A' 1466 1159 0.791 10 153
    7 A' 1316 1084 0.824 10 154
    8 A' 1242 1015 0.817 10 155
    9 A' 1110 1002 0.903 10 156
    10 A' 917 969 1.056 10 157
    11 A' 910 925 1.016 10 158
    12 A" 898 906 1.009 10 159
    13 A" 736 663 0.901 10 160
    14 A" 609 658 1.081 10 161
    15 A" 553 578 1.046 10 162
C2N2 Cyanogen 1 Σg 2661 2330 0.876 11 163
    2 Σg 1052 846 0.804 11 164
    3 Σu 2463 2158 0.876 11 165
    4 Πg 688 503 0.732 11 166
    5 Πu 346 234 0.677 11 167
C3H6O Oxetane 1 A1 3171 2959 0.933 12 168
    2 A1 3153 2930 0.929 12 169
    3 A1 1440 1473 1.023 12 170
    4 A1 1419 1461 1.029 12 171
    5 A1 1360 1342 0.987 12 172
    6 A1 1308 1134 0.867 12 173
    7 A1 1098 1018 0.927 12 174
    8 A1 849 908 1.069 12 175
    9 A2 3105 3000 0.966 12 176
    10 A2 1127 1283 1.139 12 177
    11 A2 1066 1185 1.112 12 178
    12 A2 855 986 1.153 12 179
    13 B1 3123 3007 0.963 12 180
    14 B1 3095 2940 0.950 12 181
    15 B1 1159 1225 1.057 12 182
    16 B1 1122 1142 1.018 12 183
    17 B1 795 836 1.052 12 184
    18 B1 244 90 0.367 12 185
    19 B2 3154 2966 0.941 12 186
    20 B2 1407 1508 1.072 12 187
    21 B2 1306 1458 1.116 12 188
    22 B2 1280 1363 1.065 12 189
    23 B2 1135 1228 1.082 12 190
    24 B2 1070 936 0.875 12 191
C5H6 1,3-Cyclopentadiene 1 A1 3275 3091 0.944 13 192
    2 A1 3258 3075 0.944 13 193
    3 A1 3116 2886 0.926 13 194
    4 A1 1704 1500 0.880 13 195
    5 A1 1425 1378 0.967 13 196
    6 A1 1380 1365 0.989 13 197
    7 A1 1273 1106 0.869 13 198
    8 A1 1132 994 0.878 13 199
    9 A1 1063 915 0.861 13 200
    10 A1 841 802 0.954 13 201
    11 A2 1079 1100 1.020 13 202
    12 A2 969 941 0.971 13 203
    13 A2 827 700 0.847 13 204
    14 A2 487 516 1.059 13 205
    15 B1 3047 2900 0.952 13 206
    16 B1 1010 925 0.916 13 207
    17 B1 902 891 0.988 13 208
    18 B1 739 664 0.899 13 209
    19 B1 343 350 1.020 13 210
    20 B2 3266 3105 0.951 13 211
    21 B2 3257 3043 0.934 13 212
    22 B2 1759 1580 0.898 13 213
    23 B2 1349 1292 0.958 13 214
    24 B2 1281 1239 0.968 13 215
    25 B2 1135 1090 0.960 13 216
    26 B2 1101 959 0.871 13 217
    27 B2 866 805 0.929 13 218
H2 Hydrogen diatomic 1 Σg 4343 4401 1.013 14 219
CN Cyano radical 1 Σ 2388 2069 0.866 15 220
CF2 Difluoromethylene 1 A1 1435 1225 0.854 16 221
    2 A1 559 667 1.193 16 222
    3 B2 1487 1114 0.749 16 223
CF3 Trifluoromethyl radical 1 A1 1145 1089 0.951 17 224
    2 A1 582 701 1.205 17 225
    3 E 1590 1260 0.792 17 226
    4 E 430 509 1.183 17 227
HCO Formyl radical 1 A' 3175 2434 0.767 18 228
    2 A' 2171 1868 0.860 18 229
    3 A' 918 1081 1.177 18 230
HO2 Hydroperoxy radical 1 A' 3187 3436 1.078 19 231
    2 A' 1762 1392 0.790 19 232
    3 A' 1629 1098 0.674 19 233
CH Methylidyne 1 Σ 3322 3145 0.947 20 234
OH Hydroxyl radical 1 Σ 3615 3738 1.034 21 235
NF2 Difluoroamino radical 1 A1 1324 1075 0.812 22 236
    2 A1 554 573 1.034 22 237
    3 B2 1280 942 0.736 22 238
CCl carbon monochloride 1 Σ 977 877 0.898 23 239
SiH2Cl2 dichlorosilane 1 A1 2208 2224 1.007 24 240
    2 A1 812 954 1.175 24 241
    3 A1 412 527 1.278 24 242
    4 A1 155 188 1.210 24 243
    5 A2 636 710 1.117 24 244
    6 B1 2214 2237 1.011 24 245
    7 B1 477 602 1.261 24 246
    8 B2 740 876 1.183 24 247
    9 B2 445 590 1.327 24 248
LiCl lithium chloride 1 Σ 584 643 1.100 25 249
HF Hydrogen fluoride 1 Σ 4459 4138 0.928 26 250
NH3 Ammonia 1 A1 3534 3337 0.944 27 251
    2 A1 1140 950 0.833 27 252
    3 E 3464 3444 0.994 27 253
    4 E 1765 1627 0.922 27 254
H2O2 Hydrogen peroxide 1 A 3412 3599 1.055 28 255
    2 A 1797 1402 0.780 28 256
    3 A 1400 877 0.627 28 257
    4 A 183 371 2.032 28 258
    5 B 3427 3608 1.053 28 259
    6 B 1625 1266 0.779 28 260
N2 Nitrogen diatomic 1 Σg 2744 2359 0.860 29 261
H2O Water 1 A1 3584 3657 1.020 30 262
    2 A1 1885 1595 0.846 30 263
    3 B2 3505 3756 1.072 30 264
F2 Fluorine diatomic 1 Σg 1364 917 0.672 31 265
Cl2 Chlorine diatomic 1 Σg 794 560 0.705 32 266
H2S Hydrogen sulfide 1 A1 2696 2615 0.970 33 267
    2 A1 1147 1183 1.031 33 268
    3 B2 2659 2626 0.988 33 269
AlF3 Aluminum trifluoride 1 A1' 868 690 0.795 34 270
    2 A2" 245 297 1.212 34 271
    3 E' 1201 935 0.779 34 272
    4 E' 213 263 1.233 34 273
AlH3 aluminum trihydride 1 A1' 1953 1900 0.973 35 274
    2 A2" 727 698 0.960 35 275
    3 E' 1967 1883 0.957 35 276
    4 E' 797 783 0.983 35 277
LiF lithium fluoride 1 Σ 924 911 0.985 36 278
FNO Nitrosyl fluoride 1 A' 2185 1844 0.844 37 279
    2 A' 1207 766 0.635 37 280
    3 A' 726 520 0.717 37 281
PH3 Phosphine 1 A1 2446 2323 0.950 38 282
    2 A1 1006 992 0.987 38 283
    3 E 2393 2328 0.973 38 284
    4 E 1080 1118 1.035 38 285
N2O Nitrous oxide 1 Σ 2684 2282 0.850 39 286
    2 Σ 1602 1298 0.811 39 287
    3 Π 500 596 1.193 39 288
OClO Chlorine dioxide 1 A1 838 946 1.129 40 289
    2 A1 279 448 1.607 40 290
    3 B2 1139 1110 0.975 40 291
C2 Carbon diatomic 1 Σg 2147 1855 0.864 41 292
LiO lithium oxide 1 Σ 817 815 0.997 42 293
P2 Phosphorus diatomic 1 Σg 936 781 0.834 43 294
BS boron sulfide 1 Σ 1269 1180 0.930 44 295
AlS Aluminum sulfide 1 Σ 719 617 0.858 45 296
BO boron monoxide 1 Σ 1901 1885 0.992 46 297
AlCl Aluminum monochloride 1 Σ 718 482 0.671 47 298
BeF Beryllium monofluoride 1 Σ 1247 1247 1.000 48 299
BeH beryllium monohydride 1 Σ 1981 2061 1.040 49 300
SiH3 Silyl radical 1 A1 2259 2136 0.946 50 301
    2 A1 562 728 1.296 50 302
    3 E 2257 2185 0.968 50 303
    4 E 793 922 1.163 50 304
BH Boron monohydride 1 Σ 2594 2367 0.912 51 305
NH2 Amino radical 1 A1 3483 3219 0.924 52 306
    2 A1 1665 1497 0.899 52 307
    3 B2 3442 3301 0.959 52 308
NH Imidogen 1 Σ 3489 3283 0.941 53 309
    1 Σ 3497 3314 0.948 53 310
SiH Silylidyne 1 Σ 2236 2043 0.914 54 311
SiH2 silicon dihydride 1 A1 2250 1996 0.887 55 312
    2 A1 845 999 1.182 55 313
    3 B2 2222 1993 0.897 55 314
SH Mercapto radical 1 Σ 2671 2696 1.009 56 315
NF nitrogen fluoride 1 Σ 1364 1141 0.837 57 316
PH phosphorus monohydride 1 Σ 2476 2415 0.976 58 317
BH2 boron dihydride 2 B2 2714 954 0.351 59 318
AlH2 aluminum dihydride 1 A1 1883 1770 0.940 60 319
    2 A1 780 760 0.974 60 320
    3 B2 1907 1807 0.947 60 321
ClO Monochlorine monoxide 1 Σ 907 854 0.941 61 322
SCl sulfur monochloride 1 Σ 678 577 0.851 62 323
S2 Sulfur diatomic 1 Σg 915 726 0.793 63 324

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.

100
80
60
40
20
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