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 | 3493 | 3299 | 6 | Σg+ | 3293 | |||
2 | Σg | 2316 | 2187 | 3 | Σg+ | 2184 | |||
3 | Σg | 902 | 852 | -22 | Σg+ | 874 | |||
4 | Σu | 3494 | 3299 | -30 | Σu+ | 3329 | |||
5 | Σu | 2120 | 2002 | -18 | Σu+ | 2020 | |||
6 | Πg | 606 | 572 | -55 | Πg | 627 | |||
7 | Πg | 353 | 333 | -149 | Πg | 482 | |||
8 | Πu | 513 | 484 | -146 | Πu | 630 | |||
9 | Πu | 239 | 226 | -5 | Πu | 231 |
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.