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' | 3786 | 3587 | 24 | A' | 3564 | |||
2 | A' | 3645 | 3454 | 15 | A' | 3439 | |||
3 | A' | 3029 | 2870 | 17 | A' | 2854 | |||
4 | A' | 1835 | 1738 | -16 | A' | 1754 | |||
5 | A' | 1650 | 1563 | -14 | A' | 1577 | |||
6 | A' | 1466 | 1389 | -1 | A' | 1390 | |||
7 | A' | 1287 | 1219 | -39 | A' | 1258 | |||
8 | A' | 1072 | 1016 | -30 | A' | 1046 | |||
9 | A' | 580 | 549 | -32 | A' | 581 | |||
10 | A" | 1051 | 996 | -25 | A" | 1021 | |||
11 | A" | 614 | 581 | -21 | A" | 603 | |||
12 | A" | 328i | 311i | -600 | 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.