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 | Σg | 3583 | 3359 | -15 | Σg | 3374 | |||
2 | Σg | 2078 | 1948 | -26 | Σg | 1974 | |||
3 | Σu | 3485 | 3268 | -21 | Σu | 3289 | |||
4 | Πg | 494 | 464 | -148 | Πg | 612 | |||
5 | Πu | 761 | 714 | -16 | Πu | 730 |
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.