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 | 2230 | 2148 | -142 | Σg | 2290 | |||
2 | Σg | 1895 | 1825 | -294 | Σg | 2119 | |||
3 | Σg | 571 | 550 | -142 | Σg | 692 | |||
4 | Σu | 2033 | 1958 | -283 | Σu | 2241 | |||
5 | Σu | 1099 | 1058 | -96 | Σu | 1154 | |||
6 | Πg | 527 | 508 | 4 | Πg | 504 | |||
7 | Πg | 257 | 248 | -15 | Πg | 263 | |||
8 | Πu | 483 | 465 | -7 | Πu | 472 | |||
9 | Πu | 110 | 106 | -1 | 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.