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' | 3818 | 3488 | -75 | A' | 3564 | |||
2 | A' | 3583 | 3274 | -165 | A' | 3439 | |||
3 | A' | 3074 | 2808 | -45 | A' | 2854 | |||
4 | A' | 1851 | 1691 | -63 | A' | 1754 | |||
5 | A' | 1658 | 1515 | -62 | A' | 1577 | |||
6 | A' | 1435 | 1311 | -79 | A' | 1390 | |||
7 | A' | 1221 | 1115 | -143 | A' | 1258 | |||
8 | A' | 1008 | 921 | -124 | A' | 1046 | |||
9 | A' | 513 | 468 | -113 | A' | 581 | |||
10 | A" | 946 | 864 | -157 | A" | 1021 | |||
11 | A" | 585 | 535 | -68 | A" | 603 | |||
12 | A" | 353i | 323i | -611 | 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.