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 | 3651 | 87 | A' | 3564 | |||
2 | A' | 3622 | 3512 | 72 | A' | 3439 | |||
3 | A' | 2954 | 2864 | 11 | A' | 2854 | |||
4 | A' | 1790 | 1736 | -18 | A' | 1754 | |||
5 | A' | 1621 | 1572 | -5 | A' | 1577 | |||
6 | A' | 1419 | 1376 | -15 | A' | 1390 | |||
7 | A' | 1268 | 1229 | -29 | A' | 1258 | |||
8 | A' | 1043 | 1011 | -34 | A' | 1046 | |||
9 | A' | 556 | 540 | -41 | A' | 581 | |||
10 | A" | 1039 | 1008 | -13 | A" | 1021 | |||
11 | A" | 638 | 618 | 16 | A" | 603 | |||
12 | A" | 309i | 299i | -588 | 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.