return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CISD/6-31G**
Scale factor How many Source
Molecules Vibrations
0.918 ± 0.016 19 193 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
Si2 Silicon diatomic 1 Σg 569 511 0.898 1 1
CO Carbon monoxide 1 Σ 2264 2170 0.958 2 2
CS carbon monosulfide 1 Σ 1357 1285 0.947 3 3
HCN Hydrogen cyanide 1 Σ 3570 3312 0.928 4 4
    2 Σ 2253 2089 0.927 4 5
    3 Π 767 712 0.928 4 6
HCP HCP 1 Σ 3476 3217 0.925 5 7
    2 Σ 1374 1278 0.930 5 8
    3 Π 737 674 0.915 5 9
HBO Boron hydride oxide 1 Σ 2998 2850 0.951 6 10
    2 Σ 1915 1826 0.954 6 11
    3 Π 793 756 0.953 6 12
HO2 Hydroperoxy radical 1 A' 3831 3436 0.897 7 13
    2 A' 1497 1392 0.930 7 14
    3 A' 1201 1098 0.914 7 15
HOF Hypofluorous acid 1 A' 3927 3537 0.901 8 16
    2 A' 1450 1393 0.961 8 17
    3 A' 1028 886 0.862 8 18
HOCl hypochlorous acid 1 A' 3943 3609 0.915 9 19
    2 A' 1331 1239 0.931 9 20
    3 A' 776 724 0.934 9 21
BF3 Borane, trifluoro- 1 A1' 915 888 0.970 10 22
    2 A2" 716 691 0.965 10 23
    3 E' 1536 1449 0.943 10 24
    4 E' 492 480 0.976 10 25
AlF3 Aluminum trifluoride 1 A1' 728 690 0.948 11 26
    2 A2" 309 297 0.962 11 27
    3 E' 1015 935 0.921 11 28
    4 E' 265 263 0.992 11 29
NH2OH hydroxylamine 1 A' 3995 3650 0.914 12 30
    1 A' 3995 3650 0.914 12 31
    2 A' 3594 3294 0.916 12 32
    2 A' 3594 3294 0.916 12 33
    3 A' 1743 1605 0.920 12 34
    3 A' 1743 1605 0.920 12 35
    4 A' 1467 1353 0.923 12 36
    4 A' 1467 1353 0.923 12 37
    5 A' 1214 1115 0.919 12 38
    5 A' 1214 1115 0.919 12 39
    6 A' 1016 895 0.881 12 40
    6 A' 1016 895 0.881 12 41
    7 A" 3686 3359 0.911 12 42
    7 A" 3686 3359 0.911 12 43
    8 A" 1384 1295 0.935 12 44
    8 A" 1384 1295 0.935 12 45
    9 A" 420 386 0.918 12 46
    9 A" 420 386 0.918 12 47
C2H5N Aziridine 1 A' 3681 3338 0.907 13 48
    2 A' 3351 3079 0.919 13 49
    3 A' 3259 3015 0.925 13 50
    4 A' 1626 1482 0.912 13 51
    5 A' 1360 1237 0.909 13 52
    6 A' 1322 1211 0.916 13 53
    7 A' 1200 1090 0.909 13 54
    8 A' 1057 998 0.944 13 55
    9 A' 941 856 0.910 13 56
    10 A' 820 773 0.943 13 57
    11 A" 3338 3079 0.922 13 58
    12 A" 3249 3015 0.928 13 59
    13 A" 1585 1463 0.923 13 60
    14 A" 1342 1268 0.945 13 61
    15 A" 1222 1131 0.926 13 62
    16 A" 1187 1095 0.922 13 63
    17 A" 965 904 0.937 13 64
    18 A" 943 817 0.867 13 65
CH2CHCH3 Propene 1 A' 3366 3090 0.918 14 66
    2 A' 3283 3013 0.918 14 67
    3 A' 3270 2991 0.915 14 68
    4 A' 3246 2954 0.910 14 69
    5 A' 3154 2871 0.910 14 70
    6 A' 1815 1650 0.909 14 71
    7 A' 1581 1470 0.930 14 72
    8 A' 1535 1420 0.925 14 73
    9 A' 1491 1378 0.924 14 74
    10 A' 1387 1297 0.935 14 75
    11 A' 1250 1171 0.937 14 76
    12 A' 990 963 0.972 14 77
    13 A' 971 920 0.948 14 78
    14 A' 438 428 0.977 14 79
    15 A" 3221 2954 0.917 14 80
    16 A" 1566 1443 0.921 14 81
    17 A" 1129 1045 0.926 14 82
    18 A" 1074 991 0.922 14 83
    19 A" 987 912 0.924 14 84
    20 A" 610 578 0.947 14 85
    21 A" 202 174 0.862 14 86
CH3OCH3 Dimethyl ether 1 A1 3270 2996 0.916 15 87
    2 A1 3125 2817 0.901 15 88
    3 A1 1609 1464 0.910 15 89
    4 A1 1580 1452 0.919 15 90
    5 A1 1338 1244 0.930 15 91
    6 A1 1010 928 0.919 15 92
    7 A1 433 418 0.965 15 93
    8 A2 3179 2952 0.929 15 94
    9 A2 1574 1464 0.930 15 95
    10 A2 1222 1150 0.941 15 96
    11 A2 212 203 0.959 15 97
    12 B1 3177 2925 0.921 15 98
    13 B1 1585 1464 0.924 15 99
    14 B1 1260 1179 0.936 15 100
    15 B1 263 242 0.920 15 101
    16 B2 3268 2996 0.917 15 102
    17 B2 3113 2817 0.905 15 103
    18 B2 1592 1464 0.920 15 104
    19 B2 1542 1452 0.941 15 105
    20 B2 1286 1227 0.954 15 106
    21 B2 1184 1102 0.931 15 107
CH3SCH3 Dimethyl sulfide 1 A1 3277 2998 0.915 16 108
    2 A1 3170 2930 0.924 16 109
    3 A1 1576 1444 0.916 16 110
    4 A1 1473 1331 0.903 16 111
    5 A1 1121 973 0.868 16 112
    6 A1 748 695 0.929 16 113
    7 A1 282 282 1.000 16 114
    8 A2 3263 2952 0.905 16 115
    9 A2 1548 1420 0.917 16 116
    10 A2 1021 919 0.900 16 117
    12 B1 3258 2970 0.912 16 118
    13 B1 1558 1439 0.923 16 119
    14 B1 1058 973 0.919 16 120
    15 B1 194 182 0.938 16 121
    16 B2 3278 2998 0.915 16 122
    17 B2 3172 2930 0.924 16 123
    18 B2 1567 1444 0.921 16 124
    19 B2 1448 1315 0.908 16 125
    20 B2 975 903 0.926 16 126
    21 B2 806 743 0.921 16 127
CH3CH2NH2 Ethylamine 1 A' 3645 3345 0.918 17 128
    2 A' 3239 2985 0.922 17 129
    3 A' 3174 2840 0.895 17 130
    4 A' 3153 2860 0.907 17 131
    5 A' 1746 1622 0.929 17 132
    6 A' 1594 1487 0.933 17 133
    7 A' 1576 1465 0.930 17 134
    8 A' 1501 1378 0.918 17 135
    9 A' 1459 1397 0.957 17 136
    10 A' 1216 1016 0.836 17 137
    11 A' 1136 1086 0.956 17 138
    12 A' 950 892 0.939 17 139
    13 A' 921 773 0.840 17 140
    14 A' 419 403 0.961 17 141
    15 A" 3734 3412 0.914 17 142
    16 A" 3240 2924 0.902 17 143
    17 A" 3212 2906 0.905 17 144
    18 A" 1583 1455 0.919 17 145
    19 A" 1458 1238 0.849 17 146
    20 A" 1341 1293 0.964 17 147
    21 A" 1052 1117 1.062 17 148
    22 A" 811 816 1.007 17 149
    23 A" 319 259 0.811 17 150
    24 A" 271 218 0.803 17 151
CH3SSCH3 Disulfide, dimethyl 1 A 3299 2990 0.906 18 152
    2 A 3285 2983 0.908 18 153
    3 A 3189 2913 0.913 18 154
    4 A 1569 1426 0.909 18 155
    5 A 1556 1419 0.912 18 156
    6 A 1464 1311 0.895 18 157
    7 A 1050 955 0.909 18 158
    8 A 1046 949 0.908 18 159
    9 A 766 694 0.906 18 160
    10 A 546 509 0.932 18 161
    11 A 247 240 0.970 18 162
    12 A 164 134 0.816 18 163
    13 A 100 117 1.173 18 164
    14 B 3299 2990 0.906 18 165
    15 B 3284 2983 0.908 18 166
    16 B 3188 2915 0.915 18 167
    17 B 1573 1430 0.909 18 168
    18 B 1549 1415 0.913 18 169
    19 B 1456 1303 0.895 18 170
    20 B 1051 955 0.909 18 171
    21 B 1041 949 0.912 18 172
    22 B 761 691 0.908 18 173
    23 B 278 274 0.985 18 174
    24 B 175 134 0.767 18 175
C3H8 Propane 1 A1 3243 2977 0.918 19 176
    2 A1 3162 2962 0.937 19 177
    3 A1 3159 2887 0.914 19 178
    4 A1 1601 1476 0.922 19 179
    5 A1 1578 1462 0.927 19 180
    6 A1 1509 1392 0.922 19 181
    7 A1 1243 1158 0.932 19 182
    8 A1 922 869 0.942 19 183
    9 A1 382 369 0.965 19 184
    10 A2 3232 2967 0.918 19 185
    11 A2 1578 1451 0.920 19 186
    12 A2 1385 1278 0.923 19 187
    13 A2 953 940 0.987 19 188
    14 A2 233 216 0.928 19 189
    15 B1 3242 2973 0.917 19 190
    16 B1 3197 2968 0.929 19 191
    17 B1 1595 1472 0.923 19 192
    18 B1 1286 1192 0.927 19 193
    19 B1 782 748 0.957 19 194
    20 B1 291 268 0.921 19 195
    21 B2 3241 2968 0.916 19 196
    22 B2 3156 2887 0.915 19 197
    23 B2 1585 1464 0.924 19 198
    24 B2 1500 1378 0.919 19 199
    25 B2 1446 1338 0.925 19 200
    26 B2 1120 1054 0.941 19 201
    27 B2 977 922 0.943 19 202

How do we calculate the scaling factor? 2015 08 03 12:34

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.

40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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