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 | 3931 | 3538 | 140 | A | 3398 | |||
2 | A | 3785 | 3406 | 77 | A | 3329 | |||
3 | A | 1862 | 1675 | 33 | A | 1642 | |||
4 | A | 1383 | 1244 | -31 | A | 1275 | |||
5 | A | 1241 | 1117 | 41 | A | 1076 | |||
6 | A | 673 | 606 | -174 | A | 780 | |||
7 | A | 607 | 546 | 170 | A | 377 | |||
8 | B | 3933 | 3540 | 190 | B | 3350 | |||
9 | B | 3782 | 3403 | 89 | B | 3314 | |||
10 | B | 1844 | 1660 | 32 | B | 1628 | |||
11 | B | 1371 | 1234 | -41 | B | 1275 | |||
12 | B | 736 | 662 | -304 | B | 966 |
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.