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' | 3826 | 3599 | 35 | A' | 3564 | |||
2 | A' | 3670 | 3452 | 13 | A' | 3439 | |||
3 | A' | 3085 | 2902 | 48 | A' | 2854 | |||
4 | A' | 1796 | 1689 | -65 | A' | 1754 | |||
5 | A' | 1654 | 1556 | -21 | A' | 1577 | |||
6 | A' | 1442 | 1357 | -33 | A' | 1390 | |||
7 | A' | 1295 | 1218 | -40 | A' | 1258 | |||
8 | A' | 1067 | 1004 | -42 | A' | 1046 | |||
9 | A' | 566 | 533 | -48 | A' | 581 | |||
10 | A" | 1043 | 981 | -40 | A" | 1021 | |||
11 | A" | 631 | 594 | -9 | A" | 603 | |||
12 | A" | 135i | 127i | -416 | 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.