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 | 2455 | 2377 | -179 | A | 2556 | |||
2 | A | 810 | 784 | -98 | A | 882 | |||
3 | A | 440 | 426 | -88 | A | 515 | |||
4 | A | 331 | 321 | -97 | A | 417 | |||
5 | B | 2456 | 2378 | -181 | B | 2559 | |||
6 | B | 791 | 766 | -112 | B | 878 |
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.