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 | 3214 | 3033 | -26 | A1 | 3060 | |||
2 | A1 | 1587 | 1497 | -87 | A1 | 1584 | |||
3 | A1 | 1172 | 1106 | ||||||
4 | A1 | 596 | 562 | ||||||
5 | A1 | 109 | 102 | ||||||
6 | A2 | 873 | 824 | ||||||
7 | A2 | 369 | 348 | ||||||
8 | B1 | 674 | 636 | -2443 | B1 | 3079 | |||
9 | B2 | 3191 | 3011 | ||||||
10 | B2 | 1281 | 1209 | ||||||
11 | B2 | 765 | 722 | ||||||
12 | B2 | 472 | 446 |
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.