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' | 3823 | 3614 | 51 | A' | 3564 | |||
2 | A' | 3677 | 3476 | 37 | A' | 3439 | |||
3 | A' | 3074 | 2907 | 53 | A' | 2854 | |||
4 | A' | 1807 | 1708 | -46 | A' | 1754 | |||
5 | A' | 1665 | 1575 | -2 | A' | 1577 | |||
6 | A' | 1448 | 1369 | -21 | A' | 1390 | |||
7 | A' | 1296 | 1226 | -33 | A' | 1258 | |||
8 | A' | 1075 | 1016 | -29 | A' | 1046 | |||
9 | A' | 570 | 539 | -42 | A' | 581 | |||
10 | A" | 1051 | 993 | -28 | A" | 1021 | |||
11 | A" | 623 | 589 | -14 | A" | 603 | |||
12 | A" | 178i | 168i | -457 | 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.