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' | 3194 | 3194 | ||||||
2 | A' | 3100 | 3100 | ||||||
3 | A' | 3076 | 3076 | ||||||
4 | A' | 1633 | 1633 | ||||||
5 | A' | 1515 | 1515 | ||||||
6 | A' | 1388 | 1388 | ||||||
7 | A' | 1260 | 1260 | ||||||
8 | A' | 1106 | 1106 | ||||||
9 | A' | 858 | 858 | ||||||
10 | A' | 599 | 599 | ||||||
11 | A' | 341 | 341 | -149 | A' | 490 | +-50 | ||
12 | A" | 980 | 980 | ||||||
13 | A" | 959 | 959 | ||||||
14 | A" | 652 | 652 | ||||||
15 | A" | 179 | 179 | 29 | 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.