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' | 755 | 743 | 9 | A1' | 734 | |||
2 | A1' | 724 | 712 | 68 | A1' | 644 | |||
3 | A2" | 875 | 861 | 74 | A2" | 787 | |||
4 | A2" | 376 | 370 | -30 | A2" | 400 | |||
5 | E' | 871 | 857 | 46 | E' | 811 | |||
6 | E' | 338 | 333 | -39 | E' | 372 | |||
7 | E' | 99 | 97 | -26 | E' | 123 | |||
8 | E" | 354 | 348 | -38 | 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.