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' | 3280 | 3280 | ||||||
2 | A' | 3198 | 3198 | ||||||
3 | A' | 3177 | 3177 | ||||||
4 | A' | 1731 | 1731 | ||||||
5 | A' | 1689 | 1689 | ||||||
6 | A' | 1423 | 1423 | ||||||
7 | A' | 1290 | 1290 | ||||||
8 | A' | 1159 | 1159 | ||||||
9 | A' | 903 | 903 | ||||||
10 | A' | 625 | 625 | ||||||
11 | A' | 360 | 360 | -130 | A' | 490 | +-50 | ||
12 | A" | 1031 | 1031 | ||||||
13 | A" | 1015 | 1015 | ||||||
14 | A" | 695 | 695 | ||||||
15 | A" | 172 | 172 | 22 | A" | 150 | +-20 |
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.