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' | 4296 | 4111 | 417 | A' | 3694 | |||
2 | A' | 2354 | 2252 | ||||||
3 | A' | 2270 | 2172 | ||||||
4 | A' | 910 | 871 | ||||||
5 | A' | 858 | 821 | ||||||
6 | A' | 481 | 460 | ||||||
7 | A' | 432 | 413 | ||||||
8 | A' | 294 | 281 | ||||||
9 | A" | 2355 | 2253 | ||||||
10 | A" | 912 | 873 | ||||||
11 | A" | 470 | 450 | ||||||
12 | A" | 18i | 17i |
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.