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' | 1734 | 1727 | -10 | A' | 1737 | |||
2 | A' | 1276 | 1271 | -22 | A' | 1293 | |||
3 | A' | 775 | 771 | -38 | A' | 809 | |||
4 | A' | 697 | 694 | -86 | A' | 780 | |||
5 | A' | 481 | 479 | -84 | A' | 563 | |||
6 | A' | 367 | 365 | -69 | A' | 434 | |||
7 | A' | 207 | 206 | -67 | A' | 273 | |||
8 | A" | 647 | 644 | -67 | A" | 711 | |||
9 | A" | 130 | 129 | 5 | 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.