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' | 1876 | 1795 | 81 | A' | 1714 | |||
2 | A' | 1177 | 1126 | -162 | A' | 1288 | |||
3 | A' | 720 | 689 | -117 | A' | 806 | |||
4 | A' | 647 | 619 | -131 | A' | 750 | |||
5 | A' | 406 | 388 | -176 | A' | 564 | |||
6 | A' | 291 | 279 | ||||||
7 | A' | 181 | 174 | ||||||
8 | A" | 617 | 590 | -138 | A" | 728 | |||
9 | A" | 97 | 93 |
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.