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' | 724 | 718 | -98 | A1' | 816 | |||
2 | A1' | 629 | 623 | -25 | A1' | 648 | |||
3 | A2" | 942 | 934 | -13 | A2" | 947 | |||
4 | A2" | 505 | 501 | -74 | A2" | 575 | |||
5 | E' | 952 | 944 | -80 | E' | 1024 | |||
6 | E' | 469 | 465 | -68 | E' | 533 | |||
7 | E' | 139 | 137 | -37 | E' | 174 | |||
8 | E" | 443 | 439 | -81 | E" | 520 |
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.