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 | 413 | 395 | -1473 | A1 | 1868 | |||
2 | A1 | 310 | 297 | 58 | A1 | 239 | |||
3 | A2 | 237 | 227 | 93 | A1 | 135 | |||
4 | B2 | 1797 | 1721 | 1604 | A2 | 117 | |||
5 | B2 | 741 | 709 | -1080 | B2 | 1789 | |||
6 | A1 | 1969 | 1885 | 1456 | 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.