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' | 3766 | 3605 | 42 | A' | 3564 | |||
2 | A' | 3622 | 3467 | 28 | A' | 3439 | |||
3 | A' | 2961 | 2834 | -19 | A' | 2854 | |||
4 | A' | 1841 | 1762 | 8 | A' | 1754 | |||
5 | A' | 1618 | 1549 | -28 | A' | 1577 | |||
6 | A' | 1426 | 1365 | -26 | A' | 1390 | |||
7 | A' | 1285 | 1230 | -28 | A' | 1258 | |||
8 | A' | 1060 | 1015 | -31 | A' | 1046 | |||
9 | A' | 565 | 541 | -40 | A' | 581 | |||
10 | A" | 1053 | 1008 | -13 | A" | 1021 | |||
11 | A" | 650 | 622 | 19 | A" | 603 | |||
12 | A" | 217 | 208 | -81 | 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.