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 | 645 | 621 | -96 | A | 717 | |||
2 | A | 391 | 377 | -238 | A | 615 | |||
3 | A | 198 | 191 | -110 | A | 301 | |||
4 | A | 130 | 125 | -58 | A | 183 | |||
5 | B | 637 | 614 | -67 | B | 681 | |||
6 | B | 236 | 227 | -93 | B | 320 |
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.