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' | 1855 | 1786 | 72 | A' | 1714 | |||
2 | A' | 1122 | 1080 | -208 | A' | 1288 | |||
3 | A' | 679 | 654 | -152 | A' | 806 | |||
4 | A' | 635 | 612 | -138 | A' | 750 | |||
5 | A' | 395 | 381 | -183 | A' | 564 | |||
6 | A' | 296 | 285 | ||||||
7 | A' | 169 | 163 | ||||||
8 | A" | 579 | 558 | -170 | A" | 728 | |||
9 | A" | 91 | 88 |
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.