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' | 3765 | 3765 | 202 | A' | 3564 | |||
2 | A' | 3626 | 3626 | 186 | A' | 3439 | |||
3 | A' | 2978 | 2978 | 124 | A' | 2854 | |||
4 | A' | 1818 | 1818 | 64 | A' | 1754 | |||
5 | A' | 1669 | 1669 | 92 | A' | 1577 | |||
6 | A' | 1436 | 1436 | 45 | A' | 1390 | |||
7 | A' | 1285 | 1285 | 27 | A' | 1258 | |||
8 | A' | 1069 | 1069 | 23 | A' | 1046 | |||
9 | A' | 569 | 569 | -12 | A' | 581 | |||
10 | A" | 1047 | 1047 | 26 | A" | 1021 | |||
11 | A" | 657 | 657 | 54 | A" | 603 | |||
12 | A" | 62 | 62 | -226 | 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.