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' | 1494 | 1480 | -279 | A' | 1759 | |||
2 | A' | 1116 | 1106 | -195 | A' | 1301 | |||
3 | A' | 1020 | 1011 | 83 | A' | 928 | |||
4 | A' | 754 | 748 | -56 | A' | 804 | |||
5 | A' | 574 | 569 | -64 | A' | 633 | |||
6 | A' | 404 | 400 | -55 | A' | 455 | |||
7 | A' | 229 | 227 | -76 | A' | 303 | |||
8 | A" | 584 | 579 | -130 | A" | 709 | |||
9 | A" | 153 | 152 | -0 | A" | 152 |
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.