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' | 1498 | 1410 | -327 | A' | 1737 | |||
2 | A' | 1149 | 1081 | -211 | A' | 1293 | |||
3 | A' | 872 | 821 | 11 | A' | 809 | |||
4 | A' | 795 | 748 | -32 | A' | 780 | |||
5 | A' | 637 | 600 | 37 | A' | 563 | |||
6 | A' | 441 | 415 | -19 | A' | 434 | |||
7 | A' | 255 | 240 | -33 | A' | 273 | |||
8 | A" | 669 | 630 | -81 | A" | 711 | |||
9 | A" | 100 | 94 | -29 | 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.