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' | 3825 | 3400 | ||||||
2 | A' | 2814 | 2501 | ||||||
3 | A' | 1454 | 1293 | ||||||
4 | A' | 1435 | 1275 | ||||||
5 | A' | 1070 | 951 | ||||||
6 | A' | 853 | 759 | ||||||
7 | A" | 2857 | 2540 | ||||||
8 | A" | 1053 | 936 | ||||||
9 | A" | 398 | 354 |
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.