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' | 3778 | 3560 | -4 | A' | 3564 | |||
2 | A' | 3636 | 3426 | -14 | A' | 3439 | |||
3 | A' | 3048 | 2872 | 18 | A' | 2854 | |||
4 | A' | 1843 | 1736 | -18 | A' | 1754 | |||
5 | A' | 1654 | 1558 | -18 | A' | 1577 | |||
6 | A' | 1456 | 1372 | -18 | A' | 1390 | |||
7 | A' | 1310 | 1234 | -24 | A' | 1258 | |||
8 | A' | 1074 | 1012 | -34 | A' | 1046 | |||
9 | A' | 567 | 534 | -47 | A' | 581 | |||
10 | A" | 1058 | 997 | -25 | A" | 1021 | |||
11 | A" | 655 | 617 | 14 | A" | 603 | |||
12 | A" | 115i | 109i | -397 | 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.