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 | 2434 | 2301 | 11 | Σg | 2290 | |||
2 | Σg | 2206 | 2086 | -33 | Σg | 2119 | |||
3 | Σg | 602 | 569 | -123 | Σg | 692 | |||
4 | Σu | 2339 | 2212 | -29 | Σu | 2241 | |||
5 | Σu | 1154 | 1091 | -63 | Σu | 1154 | |||
6 | Πg | 308 | 291 | -213 | Πg | 504 | |||
7 | Πg | 157 | 149 | -114 | Πg | 263 | |||
8 | Πu | 468 | 442 | -30 | Πu | 472 | |||
9 | Πu | 116 | 109 | 2 | 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.