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' | 3703 | 3535 | -29 | A' | 3564 | |||
2 | A' | 3568 | 3406 | -33 | A' | 3439 | |||
3 | A' | 2983 | 2848 | -6 | A' | 2854 | |||
4 | A' | 1792 | 1711 | -43 | A' | 1754 | |||
5 | A' | 1680 | 1603 | 27 | A' | 1577 | |||
6 | A' | 1456 | 1390 | -0 | A' | 1390 | |||
7 | A' | 1293 | 1234 | -24 | A' | 1258 | |||
8 | A' | 1081 | 1032 | -14 | A' | 1046 | |||
9 | A' | 574 | 548 | -33 | A' | 581 | |||
10 | A" | 1095 | 1046 | 24 | A" | 1021 | |||
11 | A" | 690 | 659 | 56 | A" | 603 | |||
12 | A" | 523 | 499 | 211 | A" | 289 |
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.