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 | 3216 | 3109 | 49 | A1 | 3060 | |||
2 | A1 | 1631 | 1577 | -7 | A1 | 1584 | |||
3 | A1 | 1183 | 1143 | ||||||
4 | A1 | 578 | 559 | ||||||
5 | A1 | 106 | 103 | ||||||
6 | A2 | 907 | 877 | ||||||
7 | A2 | 385 | 373 | ||||||
8 | B1 | 687 | 664 | -2415 | B1 | 3079 | |||
9 | B2 | 3194 | 3088 | ||||||
10 | B2 | 1287 | 1244 | ||||||
11 | B2 | 757 | 731 | ||||||
12 | B2 | 474 | 458 |
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.