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' | 4083 | 3680 | ||||||
2 | A' | 2352 | 2120 | ||||||
3 | A' | 1213 | 1094 | ||||||
4 | A' | 1121 | 1011 | ||||||
5 | A' | 945 | 852 | ||||||
6 | A' | 744 | 671 | ||||||
7 | A" | 2385 | 2150 | ||||||
8 | A" | 933 | 841 | ||||||
9 | A" | 341 | 307 |
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.