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 | 2417 | 2325 | 35 | Σg | 2290 | |||
2 | Σg | 2216 | 2132 | 13 | Σg | 2119 | |||
3 | Σg | 623 | 599 | -93 | Σg | 692 | |||
4 | Σu | 2344 | 2255 | 14 | Σu | 2241 | |||
5 | Σu | 1197 | 1152 | -2 | Σu | 1154 | |||
6 | Πg | 945 | 909 | 405 | Πg | 504 | |||
7 | Πg | 350 | 337 | 74 | Πg | 263 | |||
8 | Πu | 714 | 687 | 215 | Πu | 472 | |||
9 | Πu | 121 | 117 | 10 | 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.