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' | 1567 | 1539 | -198 | A' | 1737 | |||
2 | A' | 1160 | 1139 | -154 | A' | 1293 | |||
3 | A' | 785 | 771 | -39 | A' | 809 | |||
4 | A' | 757 | 743 | -37 | A' | 780 | |||
5 | A' | 590 | 579 | 16 | A' | 563 | |||
6 | A' | 415 | 408 | -26 | A' | 434 | |||
7 | A' | 227 | 223 | -50 | A' | 273 | |||
8 | A" | 629 | 618 | -93 | A" | 711 | |||
9 | A" | 143 | 140 | 16 | 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.