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 | A1 | 3436 | 3088 | 28 | A1 | 3060 | |||
2 | A1 | 1813 | 1629 | 45 | A1 | 1584 | |||
3 | A1 | 1296 | 1165 | ||||||
4 | A1 | 617 | 555 | ||||||
5 | A1 | 123 | 111 | ||||||
6 | A2 | 1061 | 953 | ||||||
7 | A2 | 418 | 375 | ||||||
8 | B1 | 789 | 709 | -2370 | B1 | 3079 | |||
9 | B2 | 3412 | 3066 | ||||||
10 | B2 | 1413 | 1270 | ||||||
11 | B2 | 816 | 733 | ||||||
12 | B2 | 505 | 453 |
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.