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' | 1777 | 1757 | 20 | A' | 1737 | |||
2 | A' | 1304 | 1289 | -4 | A' | 1293 | |||
3 | A' | 792 | 783 | -26 | A' | 809 | |||
4 | A' | 739 | 731 | -49 | A' | 780 | |||
5 | A' | 512 | 507 | -56 | A' | 563 | |||
6 | A' | 379 | 375 | -59 | A' | 434 | |||
7 | A' | 216 | 213 | -60 | A' | 273 | |||
8 | A" | 664 | 657 | -55 | A" | 711 | |||
9 | A" | 133 | 132 | 8 | A" | 124 |
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.