Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3140 | 2984 | -17 | A' | 3001 | |||
2 | A' | 3135 | 2979 | 44 | A' | 2935 | |||
3 | A' | 1923 | 1827 | -55 | A' | 1882 | |||
4 | A' | 1564 | 1486 | 11 | A' | 1475 | |||
5 | A' | 1497 | 1423 | -4 | A' | 1427 | |||
6 | A' | 1373 | 1305 | -14 | A' | 1319 | |||
7 | A' | 1243 | 1181 | -18 | A' | 1199 | |||
8 | A' | 1125 | 1069 | -24 | A' | 1093 | |||
9 | A' | 1044 | 992 | -13 | A' | 1005 | |||
10 | A' | 976 | 928 | 4 | A' | 924 | |||
11 | A' | 913 | 868 | -23 | A' | 891 | |||
12 | A' | 757 | 720 | -26 | A' | 746 | |||
13 | A' | 501 | 476 | -37 | A' | 513 | |||
14 | A" | 3217 | 3057 | 29 | A" | 3028 | |||
15 | A" | 3202 | 3043 | 43 | A" | 3000 | |||
16 | A" | 1228 | 1167 | -17 | A" | 1184 | |||
17 | A" | 1188 | 1129 | -10 | A" | 1139 | |||
18 | A" | 1077 | 1023 | -23 | A" | 1046 | |||
19 | A" | 815 | 774 | -16 | A" | 790 | |||
20 | A" | 521 | 495 | 5 | A" | 490 | |||
21 | A" | 170 | 162 | 49 | A" | 113 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.