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' | 3282 | 3141 | ||||||
2 | A' | 3190 | 3053 | ||||||
3 | A' | 3174 | 3037 | ||||||
4 | A' | 1709 | 1635 | ||||||
5 | A' | 1638 | 1567 | ||||||
6 | A' | 1418 | 1357 | ||||||
7 | A' | 1290 | 1235 | ||||||
8 | A' | 1154 | 1104 | ||||||
9 | A' | 897 | 859 | ||||||
10 | A' | 618 | 592 | ||||||
11 | A' | 347 | 332 | -158 | A' | 490 | +-50 | ||
12 | A" | 1019 | 975 | ||||||
13 | A" | 1012 | 969 | ||||||
14 | A" | 690 | 660 | ||||||
15 | A" | 177 | 169 | 19 | 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.