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' | 3700 | 3557 | ||||||
2 | A' | 2167 | 2083 | ||||||
3 | A' | 1144 | 1100 | ||||||
4 | A' | 1092 | 1050 | ||||||
5 | A' | 886 | 851 | ||||||
6 | A' | 678 | 652 | ||||||
7 | A" | 2179 | 2095 | ||||||
8 | A" | 847 | 814 | ||||||
9 | A" | 360 | 346 |
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.