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' | 1907 | 1837 | 100 | A' | 1737 | |||
2 | A' | 1168 | 1125 | -168 | A' | 1293 | |||
3 | A' | 688 | 663 | -147 | A' | 809 | |||
4 | A' | 645 | 621 | -159 | A' | 780 | |||
5 | A' | 402 | 387 | -176 | A' | 563 | |||
6 | A' | 263 | 253 | -181 | A' | 434 | |||
7 | A' | 184 | 177 | -97 | A' | 273 | |||
8 | A" | 553 | 532 | -179 | A" | 711 | |||
9 | A" | 92 | 89 | -35 | 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.