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' | 3864 | 3746 | ||||||
2 | A' | 2359 | 2287 | ||||||
3 | A' | 1149 | 1115 | ||||||
4 | A' | 1113 | 1079 | ||||||
5 | A' | 919 | 891 | ||||||
6 | A' | 818 | 793 | ||||||
7 | A" | 2360 | 2288 | ||||||
8 | A" | 926 | 898 | ||||||
9 | A" | 408 | 396 |
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.