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' | 3772 | 3577 | 13 | A' | 3564 | |||
2 | A' | 3636 | 3448 | 9 | A' | 3439 | |||
3 | A' | 2999 | 2844 | -9 | A' | 2854 | |||
4 | A' | 1872 | 1776 | 22 | A' | 1754 | |||
5 | A' | 1652 | 1567 | -10 | A' | 1577 | |||
6 | A' | 1446 | 1371 | -19 | A' | 1390 | |||
7 | A' | 1302 | 1235 | -23 | A' | 1258 | |||
8 | A' | 1074 | 1018 | -27 | A' | 1046 | |||
9 | A' | 568 | 539 | -42 | A' | 581 | |||
10 | A" | 1056 | 1001 | -20 | A" | 1021 | |||
11 | A" | 658 | 624 | 22 | A" | 603 | |||
12 | A" | 154 | 146 | -143 | A" | 289 |
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.