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' | 1569 | 1557 | -180 | A' | 1737 | |||
2 | A' | 1172 | 1164 | -129 | A' | 1293 | |||
3 | A' | 722 | 717 | -93 | A' | 809 | |||
4 | A' | 675 | 670 | -110 | A' | 780 | |||
5 | A' | 479 | 475 | -88 | A' | 563 | |||
6 | A' | 354 | 351 | -83 | A' | 434 | |||
7 | A' | 183 | 181 | -92 | A' | 273 | |||
8 | A" | 588 | 584 | -127 | A" | 711 | |||
9 | A" | 121 | 120 | -3 | 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.