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' | 1840 | 1779 | 65 | A' | 1714 | |||
2 | A' | 1290 | 1247 | -41 | A' | 1288 | |||
3 | A' | 756 | 731 | -75 | A' | 806 | |||
4 | A' | 694 | 671 | -79 | A' | 750 | |||
5 | A' | 441 | 427 | -137 | A' | 564 | |||
6 | A' | 332 | 321 | ||||||
7 | A' | 197 | 191 | ||||||
8 | A" | 681 | 659 | -69 | A" | 728 | |||
9 | A" | 110 | 106 |
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.