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 | 3305 | 3079 | 19 | A1 | 3060 | |||
2 | A1 | 1726 | 1608 | 24 | A1 | 1584 | |||
3 | A1 | 1256 | 1170 | ||||||
4 | A1 | 567 | 528 | ||||||
5 | A1 | 114 | 106 | ||||||
6 | A2 | 1056 | 984 | ||||||
7 | A2 | 413 | 385 | ||||||
8 | B1 | 775 | 722 | -2357 | B1 | 3079 | |||
9 | B2 | 3277 | 3052 | ||||||
10 | B2 | 1376 | 1282 | ||||||
11 | B2 | 769 | 717 | ||||||
12 | B2 | 481 | 448 |
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.