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' | 3657 | 3607 | 44 | A' | 3564 | |||
2 | A' | 3510 | 3462 | 22 | A' | 3439 | |||
3 | A' | 2854 | 2815 | -38 | A' | 2854 | |||
4 | A' | 1791 | 1766 | 12 | A' | 1754 | |||
5 | A' | 1566 | 1545 | -32 | A' | 1577 | |||
6 | A' | 1382 | 1364 | -27 | A' | 1390 | |||
7 | A' | 1243 | 1226 | -32 | A' | 1258 | |||
8 | A' | 1018 | 1004 | -42 | A' | 1046 | |||
9 | A' | 541 | 534 | -47 | A' | 581 | |||
10 | A" | 999 | 985 | -36 | A" | 1021 | |||
11 | A" | 646 | 637 | 34 | A" | 603 | |||
12 | A" | 153 | 151 | -138 | 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.