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 | A1 | 2058 | 1873 | 5 | A1 | 1868 | |||
2 | A1 | 583 | 531 | 291 | A1 | 239 | |||
3 | A1 | 425 | 387 | 253 | A1 | 135 | |||
4 | A2 | 65i | 59i | -176 | A2 | 117 | |||
5 | B2 | 1977 | 1800 | 11 | B2 | 1789 | |||
6 | B2 | 973 | 886 | 456 | B2 | 429 |
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.