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' | 1475 | 1439 | -284 | A' | 1723 | |||
2 | A' | 666 | 650 | -186 | A' | 836 | |||
3 | A' | 521 | 509 | -78 | A' | 587 | |||
4 | A' | 275 | 269 | -123 | A' | 391 | |||
5 | A' | 168 | 164 | ||||||
6 | A" | 139 | 136 | -14 | A" | 150 |
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.