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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 PM3

Scale factor How many Source
Molecules Vibrations
0.974 ± 0.077 227 2560 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3OH Methyl alcohol 1 A' 3895 3681 0.945 1 1
    2 A' 3141 3000 0.955 1 2
    3 A' 3068 2844 0.927 1 3
    4 A' 1408 1477 1.049 1 4
    5 A' 1366 1455 1.066 1 5
    6 A' 1361 1345 0.988 1 6
    7 A' 1163 1060 0.911 1 7
    8 A' 988 1033 1.046 1 8
    9 A" 3036 2960 0.975 1 9
    10 A" 1366 1477 1.081 1 10
    11 A" 1020 1165 1.142 1 11
    12 A" 283 200 0.706 1 12
CH4 Methane 1 A1 3311 2917 0.881 2 13
    2 E 1451 1534 1.057 2 14
    3 T2 3208 3019 0.941 2 15
    4 T2 1362 1306 0.959 2 16
C2H6 Ethane 1 A1g 3186 2896 0.909 3 17
    2 A1g 1444 1388 0.961 3 18
    3 A1g 1138 995 0.874 3 19
    4 A1u 224 289 1.292 3 20
    5 A2u 3185 2915 0.915 3 21
    6 A2u 1359 1370 1.008 3 22
    7 Eg 3076 2969 0.965 3 23
    8 Eg 1414 1468 1.038 3 24
    9 Eg 1120 1190 1.063 3 25
    10 Eu 3089 2974 0.963 3 26
    11 Eu 1408 1460 1.037 3 27
    12 Eu 878 822 0.936 3 28
CH3NH2 methyl amine 1 A' 3521 3361 0.955 4 29
    2 A' 3140 2961 0.943 4 30
    3 A' 3034 2820 0.929 4 31
    4 A' 1674 1623 0.969 4 32
    5 A' 1390 1473 1.060 4 33
    6 A' 1379 1430 1.037 4 34
    7 A' 1168 1130 0.967 4 35
    8 A' 1102 1044 0.947 4 36
    9 A' 951 780 0.820 4 37
    10 A" 3385 3427 1.012 4 38
    11 A" 3060 2985 0.976 4 39
    12 A" 1382 1485 1.074 4 40
    13 A" 1182 1335 1.129 4 41
    14 A" 917     4 42
    15 A" 243 268 1.105 4 43
HCN Hydrogen cyanide 1 Σ 3297 3312 1.005 5 44
    2 Σ 2286 2089 0.914 5 45
    3 Π 837 712 0.851 5 46
CH3CHClCH3 Propane, 2-chloro- 1 A' 3179 3005 0.945 6 47
    2 A' 3087 2955 0.957 6 48
    3 A' 3081 2927 0.950 6 49
    4 A' 2924 2878 0.984 6 50
    5 A' 1407 1472 1.046 6 51
    6 A' 1395 1454 1.042 6 52
    7 A' 1392 1390 0.998 6 53
    8 A' 1198 1270 1.060 6 54
    9 A' 1148 1163 1.013 6 55
    10 A' 1050 1065 1.015 6 56
    11 A' 958 888 0.927 6 57
    12 A' 605 633 1.047 6 58
    13 A' 447 418 0.936 6 59
    14 A' 337 336 0.998 6 60
    15 A' 170 253 1.486 6 61
    16 A" 3180 2997 0.943 6 62
    17 A" 3085 2985 0.967 6 63
    18 A" 3082 2947 0.956 6 64
    19 A" 1416 1472 1.039 6 65
    20 A" 1400 1454 1.039 6 66
    21 A" 1392 1377 0.989 6 67
    22 A" 1292 1334 1.032 6 68
    23 A" 1128 1123 0.996 6 69
    24 A" 961 972 1.011 6 70
    25 A" 945 936 0.990 6 71
    26 A" 312 317 1.016 6 72
    27 A" 155 276 1.785 6 73
C3H6O 2-Propen-1-ol 1 A 3909 3675 0.940 7 74
    2 A 3149 3102 0.985 7 75
    3 A 3138 3022 0.963 7 76
    4 A 3044 2995 0.984 7 77
    5 A 2961 2934 0.991 7 78
    6 A 2902 2866 0.987 7 79
    7 A 1860 1654 0.889 7 80
    8 A 1425 1453 1.020 7 81
    9 A 1367 1414 1.034 7 82
    10 A 1321 1384 1.047 7 83
    11 A 1270 1320 1.040 7 84
    12 A 1214 1293 1.065 7 85
    13 A 1133 1191 1.051 7 86
    14 A 1110 1132 1.020 7 87
    15 A 1069 1110 1.039 7 88
    16 A 1027 1038 1.011 7 89
    17 A 964 995 1.033 7 90
    18 A 918 919 1.001 7 91
    19 A 874 885 1.012 7 92
    20 A 563 606 1.075 7 93
    22 A 330 377 1.144 7 94
    23 A 153 277 1.807 7 95
    24 A 10 188 18.794 7 96
C3H3NO Oxazole 1 A' 3141 3170 1.009 8 97
    2 A' 3123 3144 1.007 8 98
    3 A' 3068 3141 1.024 8 99
    4 A' 1670 1537 0.921 8 100
    5 A' 1615 1504 0.931 8 101
    6 A' 1423 1324 0.930 8 102
    7 A' 1274 1252 0.983 8 103
    8 A' 1225 1139 0.930 8 104
    9 A' 1054 1086 1.030 8 105
    10 A' 1020 1078 1.057 8 106
    11 A' 966 1046 1.082 8 107
    12 A' 873 899 1.030 8 108
    13 A' 839 854 1.018 8 109
    14 A" 902 907 1.005 8 110
    15 A" 825 830 1.006 8 111
    16 A" 788 750 0.952 8 112
    17 A" 549 647 1.178 8 113
    18 A" 506 607 1.199 8 114
CH2N4 1H-Tetrazole 1 A' 3433 3447 1.004 9 115
    2 A' 3068 3102 1.011 9 116
    3 A' 1611 1441 0.894 9 117
    4 A' 1507 1384 0.918 9 118
    5 A' 1439 1259 0.875 9 119
    6 A' 1289 1159 0.899 9 120
    7 A' 1121 1084 0.967 9 121
    8 A' 1055 1015 0.962 9 122
    9 A' 1011 1002 0.991 9 123
    10 A' 872 969 1.111 9 124
    11 A' 844 925 1.096 9 125
    12 A" 851 906 1.065 9 126
    13 A" 636 663 1.042 9 127
    14 A" 564 658 1.166 9 128
    15 A" 468 578 1.236 9 129
C2N2 Cyanogen 1 Σg 2592 2330 0.899 10 130
    2 Σg 1010 846 0.838 10 131
    3 Σu 2368 2158 0.911 10 132
    4 Πg 614 503 0.819 10 133
    5 Πu 314 234 0.745 10 134
C3H6O Oxetane 1 A1 3120 2959 0.948 11 135
    2 A1 3052 2930 0.960 11 136
    3 A1 1440 1473 1.023 11 137
    4 A1 1396 1461 1.046 11 138
    5 A1 1316 1342 1.020 11 139
    6 A1 1208 1134 0.939 11 140
    7 A1 951 1018 1.070 11 141
    8 A1 839 908 1.082 11 142
    9 A2 3005 3000 0.998 11 143
    10 A2 1063 1283 1.207 11 144
    11 A2 956 1185 1.239 11 145
    12 A2 863 986 1.143 11 146
    13 B1 3056 3007 0.984 11 147
    14 B1 3006 2940 0.978 11 148
    15 B1 1115 1225 1.099 11 149
    16 B1 963 1142 1.185 11 150
    17 B1 816 836 1.024 11 151
    18 B1 237 90 0.379 11 152
    19 B2 3049 2966 0.973 11 153
    20 B2 1376 1508 1.096 11 154
    21 B2 1261 1458 1.156 11 155
    22 B2 1193 1363 1.143 11 156
    23 B2 1013 1228 1.212 11 157
    24 B2 999 936 0.937 11 158
C5H6 1,3-Cyclopentadiene 1 A1 3159 3091 0.979 12 159
    2 A1 3137 3075 0.980 12 160
    3 A1 3052 2886 0.946 12 161
    4 A1 1718 1500 0.873 12 162
    5 A1 1419 1378 0.971 12 163
    6 A1 1362 1365 1.002 12 164
    7 A1 1206 1106 0.917 12 165
    8 A1 1090 994 0.912 12 166
    9 A1 1010 915 0.906 12 167
    10 A1 798 802 1.005 12 168
    11 A2 1036 1100 1.061 12 169
    12 A2 961 941 0.979 12 170
    13 A2 793 700 0.883 12 171
    14 A2 478 516 1.080 12 172
    15 B1 2986 2900 0.971 12 173
    16 B1 986 925 0.938 12 174
    17 B1 875 891 1.018 12 175
    18 B1 709 664 0.936 12 176
    19 B1 344 350 1.018 12 177
    20 B2 3149 3105 0.986 12 178
    21 B2 3134 3043 0.971 12 179
    22 B2 1784 1580 0.886 12 180
    23 B2 1350 1292 0.957 12 181
    24 B2 1219 1239 1.016 12 182
    25 B2 1088 1090 1.002 12 183
    26 B2 1021 959 0.939 12 184
    27 B2 825 805 0.976 12 185
CO Carbon monoxide 1 Σ 2306 2170 0.941 13 186
BeO beryllium oxide 1 Σ 1443 1457 1.010 14 187
H2 Hydrogen diatomic 1 Σg 4481 4401 0.982 15 188
CN Cyano radical 1 Σ 2041 2069 1.014 16 189
CF3 Trifluoromethyl radical 1 A1 1198 1089 0.909 17 190
    2 A1 587 701 1.194 17 191
    3 E 1691 1260 0.745 17 192
    4 E 430 509 1.183 17 193
HCO Formyl radical 1 A' 2923 2434 0.833 18 194
    2 A' 2124 1868 0.880 18 195
    3 A' 923 1081 1.171 18 196
C3H3 Propargyl radical 1 A1 3344 3322 0.993 19 197
    6 B1 730 687 0.942 19 198
    7 B1 705 490 0.695 19 199
HO2 Hydroperoxy radical 1 A' 3884 3436 0.885 20 200
    2 A' 1687 1392 0.825 20 201
    3 A' 1322 1098 0.830 20 202
CH Methylidyne 1 Σ 3285 3145 0.957 21 203
OH Hydroxyl radical 1 Σ 3987 3738 0.938 22 204
NF2 Difluoroamino radical 1 A1 1283 1075 0.838 23 205
    2 A1 565 573 1.014 23 206
    3 B2 1283 942 0.734 23 207
CCl carbon monochloride 1 Σ 1055 877 0.831 24 208
SiH2Cl2 dichlorosilane 1 A1 1880 2224 1.183 25 209
    2 A1 849 954 1.124 25 210
    3 A1 367 527 1.438 25 211
    4 A1 145 188 1.299 25 212
    5 A2 640 710 1.109 25 213
    6 B1 1864 2237 1.200 25 214
    7 B1 488 602 1.234 25 215
    8 B2 733 876 1.195 25 216
    9 B2 380 590 1.552 25 217
LiCl lithium chloride 1 Σ 765 643 0.840 26 218
HF Hydrogen fluoride 1 Σ 4350 4138 0.951 27 219
NH3 Ammonia 1 A1 3662 3337 0.911 28 220
    2 A1 1398 950 0.680 28 221
    3 E 3461 3444 0.995 28 222
    4 E 1758 1627 0.925 28 223
N2 Nitrogen diatomic 1 Σg 2641 2359 0.893 29 224
H2O Water 1 A1 3990 3657 0.917 30 225
    2 A1 1741 1595 0.916 30 226
    3 B2 3869 3756 0.971 30 227
F2 Fluorine diatomic 1 Σg 1322 917 0.693 31 228
Cl2 Chlorine diatomic 1 Σg 596 560 0.939 32 229
H2S Hydrogen sulfide 1 A1 1818 2615 1.439 33 230
    2 A1 1194 1183 0.991 33 231
    3 B2 1812 2626 1.449 33 232
AlF3 Aluminum trifluoride 1 A1' 794 690 0.869 34 233
    2 A2" 169 297 1.757 34 234
    3 E' 1073 935 0.872 34 235
    4 E' 210 263 1.250 34 236
AlH3 aluminum trihydride 1 A1' 1926 1900 0.986 35 237
    2 A2" 484 698 1.442 35 238
    3 E' 1921 1883 0.980 35 239
    4 E' 630 783 1.243 35 240
LiF lithium fluoride 1 Σ 168 911 5.426 36 241
PH3 Phosphine 1 A1 1547 2323 1.502 37 242
    2 A1 922 992 1.075 37 243
    3 E 1606 2328 1.449 37 244
    4 E 979 1118 1.142 37 245
N2O Nitrous oxide 1 Σ 2545 2282 0.897 38 246
    2 Σ 1454 1298 0.893 38 247
    3 Π 490 596 1.217 38 248
OClO Chlorine dioxide 1 A1 1032 946 0.917 39 249
    2 A1 422 448 1.061 39 250
    3 B2 1216 1110 0.913 39 251
C2 Carbon diatomic 1 Σg 1995 1855 0.930 40 252
LiO lithium oxide 1 Σ 282 815 2.886 41 253
P2 Phosphorus diatomic 1 Σg 555 781 1.406 42 254
AlS Aluminum sulfide 1 Σ 628 617 0.983 43 255
AlCl Aluminum monochloride 1 Σ 420 482 1.146 44 256
BeH beryllium monohydride 1 Σ 2680 2061 0.769 45 257
SiH3 Silyl radical 1 A1 1892 2136 1.129 46 258
    2 A1 640 728 1.138 46 259
    3 E 1874 2185 1.166 46 260
    4 E 846 922 1.089 46 261
NH2 Amino radical 1 A1 3619 3219 0.889 47 262
    2 A1 1615 1497 0.927 47 263
    3 B2 3496 3301 0.944 47 264
SiH Silylidyne 1 Σ 1908 2043 1.070 48 265
BeCl beryllium chloride 1 Σ 738 847 1.147 49 266
SiH2 silicon dihydride 1 A1 1942 1996 1.028 50 267
    2 A1 900 999 1.110 50 268
    3 B2 1933 1993 1.031 50 269
SH Mercapto radical 1 Σ 1749 2696 1.542 51 270
NF nitrogen fluoride 1 Σ 1460 1141 0.782 52 271
PH phosphorus monohydride 1 Σ 1613 2415 1.497 53 272
AlH2 aluminum dihydride 1 A1 4054 1770 0.437 54 273
    2 A1 1130 760 0.672 54 274
    3 B2 1295 1807 1.395 54 275
ClO Monochlorine monoxide 1 Σ 862 854 0.990 55 276
SCl sulfur monochloride 1 Σ 604 577 0.954 56 277
S2 Sulfur diatomic 1 Σg 819 726 0.886 57 278

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.

70
60
50
40
30
20
10
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