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' | 3596 | 3375 | ||||||
2 | A' | 3210 | 3013 | ||||||
3 | A' | 3082 | 2893 | ||||||
4 | A' | 1890 | 1774 | 404 | A' | 1370 | +- 160 | ||
5 | A' | 1421 | 1334 | ||||||
6 | A' | 1069 | 1003 | ||||||
7 | A' | 646 | 607 | ||||||
8 | A" | 1165 | 1094 | ||||||
9 | A" | 662 | 621 |
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.