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 | 3451 | 3365 | 72 | Σg+ | 3293 | |||
2 | Σg | 2164 | 2110 | -74 | Σg+ | 2184 | |||
3 | Σg | 883 | 861 | -13 | Σg+ | 874 | |||
4 | Σu | 3451 | 3365 | 36 | Σu+ | 3329 | |||
5 | Σu | 1977 | 1928 | -92 | Σu+ | 2020 | |||
6 | Πg | 543 | 529 | -98 | Πg | 627 | |||
7 | Πg | 648i | 632i | -1114 | Πg | 482 | |||
8 | Πu | 504 | 491 | -139 | Πu | 630 | |||
9 | Πu | 127 | 124 | -107 | 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.