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' | 3798 | 3633 | 70 | A' | 3564 | |||
2 | A' | 3648 | 3490 | 51 | A' | 3439 | |||
3 | A' | 3002 | 2872 | 18 | A' | 2854 | |||
4 | A' | 1893 | 1811 | 57 | A' | 1754 | |||
5 | A' | 1626 | 1556 | -21 | A' | 1577 | |||
6 | A' | 1448 | 1386 | -5 | A' | 1390 | |||
7 | A' | 1296 | 1240 | -18 | A' | 1258 | |||
8 | A' | 1072 | 1025 | -20 | A' | 1046 | |||
9 | A' | 575 | 550 | -31 | A' | 581 | |||
10 | A" | 1073 | 1026 | 5 | A" | 1021 | |||
11 | A" | 638 | 610 | 7 | A" | 603 | |||
12 | A" | 270i | 259i | -547 | 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.