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' | 666 | 581 | -153 | A1' | 734 | |||
2 | A1' | 626 | 546 | -98 | A1' | 644 | |||
3 | A2" | 786 | 686 | -101 | A2" | 787 | |||
4 | A2" | 361 | 315 | -85 | A2" | 400 | |||
5 | E' | 760 | 662 | -149 | E' | 811 | |||
6 | E' | 322 | 281 | -91 | E' | 372 | |||
7 | E' | 96 | 84 | -39 | E' | 123 | |||
8 | E" | 344 | 300 | -86 | E" | 386 |
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.