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' | 1628 | 1621 | -94 | A' | 1715 | |||
2 | A' | 1081 | 1077 | 219 | A' | 858 | |||
3 | A' | 741 | 738 | 94 | A' | 644 | |||
4 | A' | 313 | 312 | -94 | A' | 406 | |||
5 | A' | 142 | 142 | -128 | A' | 270 | |||
6 | A" | 479 | 477 |
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.