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 | 4200 | 3595 | -55 | A | 3650 | |||
2 | A | 3413 | 2921 | ||||||
3 | A | 3270 | 2799 | ||||||
4 | A | 1613 | 1381 | -78 | A | 1459 | |||
5 | A | 1455 | 1245 | -89 | A | 1334 | |||
6 | A | 1277 | 1093 | -83 | A | 1176 | |||
7 | A | 1144 | 979 | -69 | A | 1048 | |||
8 | A | 896 | 767 | 285 | A | 482 | |||
9 | A | 406 | 347 | 113 | A | 234 |
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.