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' | 3785 | 3606 | 43 | A' | 3564 | |||
2 | A' | 3635 | 3463 | 24 | A' | 3439 | |||
3 | A' | 3032 | 2888 | 35 | A' | 2854 | |||
4 | A' | 1804 | 1718 | -36 | A' | 1754 | |||
5 | A' | 1634 | 1557 | -20 | A' | 1577 | |||
6 | A' | 1454 | 1386 | -5 | A' | 1390 | |||
7 | A' | 1282 | 1221 | -37 | A' | 1258 | |||
8 | A' | 1059 | 1009 | -37 | A' | 1046 | |||
9 | A' | 573 | 546 | -35 | A' | 581 | |||
10 | A" | 1039 | 990 | -31 | A" | 1021 | |||
11 | A" | 623 | 594 | -9 | A" | 603 | |||
12 | A" | 308i | 293i | -582 | 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.