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 | A' | 3790 | 3619 | 55 | A' | 3564 | |||
2 | A' | 3645 | 3480 | 40 | A' | 3439 | |||
3 | A' | 2962 | 2828 | -26 | A' | 2854 | |||
4 | A' | 1865 | 1781 | 27 | A' | 1754 | |||
5 | A' | 1624 | 1550 | -27 | A' | 1577 | |||
6 | A' | 1437 | 1372 | -19 | A' | 1390 | |||
7 | A' | 1290 | 1231 | -27 | A' | 1258 | |||
8 | A' | 1062 | 1014 | -31 | A' | 1046 | |||
9 | A' | 565 | 539 | -42 | A' | 581 | |||
10 | A" | 1063 | 1015 | -6 | A" | 1021 | |||
11 | A" | 654 | 625 | 22 | A" | 603 | |||
12 | A" | 176 | 168 | -121 | A" | 289 |
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.