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 | 2319 | 2279 | -11 | Σg | 2290 | |||
2 | Σg | 2121 | 2085 | -34 | Σg | 2119 | |||
3 | Σg | 613 | 603 | -89 | Σg | 692 | |||
4 | Σu | 2246 | 2208 | -33 | Σu | 2241 | |||
5 | Σu | 1181 | 1161 | 7 | Σu | 1154 | |||
6 | Πg | 936 | 920 | 416 | Πg | 504 | |||
7 | Πg | 341 | 335 | 72 | Πg | 263 | |||
8 | Πu | 710 | 698 | 226 | Πu | 472 | |||
9 | Πu | 116 | 114 | 7 | Πu | 107 |
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.