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 | 3513 | 3331 | 38 | Σg+ | 3293 | |||
2 | Σg | 2322 | 2201 | 17 | Σg+ | 2184 | |||
3 | Σg | 898 | 851 | -23 | Σg+ | 874 | |||
4 | Σu | 3513 | 3331 | 2 | Σu+ | 3329 | |||
5 | Σu | 2128 | 2017 | -3 | Σu+ | 2020 | |||
6 | Πg | 618 | 586 | -41 | Πg | 627 | |||
7 | Πg | 323 | 307 | -175 | Πg | 482 | |||
8 | Πu | 613 | 581 | -49 | Πu | 630 | |||
9 | Πu | 189 | 180 | -51 | 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.