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' | 3295 | 3156 | ||||||
2 | A' | 3196 | 3061 | ||||||
3 | A' | 3179 | 3045 | ||||||
4 | A' | 1707 | 1635 | ||||||
5 | A' | 1641 | 1572 | ||||||
6 | A' | 1402 | 1343 | ||||||
7 | A' | 1274 | 1221 | ||||||
8 | A' | 1156 | 1107 | ||||||
9 | A' | 899 | 861 | ||||||
10 | A' | 615 | 589 | ||||||
11 | A' | 343 | 328 | -162 | A' | 490 | +-50 | ||
12 | A" | 1018 | 975 | ||||||
13 | A" | 994 | 952 | ||||||
14 | A" | 683 | 654 | ||||||
15 | A" | 180 | 173 | 23 | 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.