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 | 2464 | 2368 | -174 | A | 2542 | |||
2 | A | 809 | 778 | -82 | A | 860 | |||
3 | A | 419 | 403 | -77 | A | 480 | |||
4 | A | 286 | 275 | ||||||
5 | A | 155 | 149 | ||||||
6 | B | 2465 | 2369 | -173 | B | 2542 | |||
7 | B | 806 | 775 | -85 | B | 860 | |||
8 | B | 405 | 390 | -90 | B | 480 | |||
9 | B | 306 | 294 |
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.