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 | 3244 | 3098 | 38 | A1 | 3060 | |||
2 | A1 | 1619 | 1545 | -39 | A1 | 1584 | |||
3 | A1 | 1193 | 1139 | ||||||
4 | A1 | 580 | 554 | ||||||
5 | A1 | 117 | 112 | ||||||
6 | A2 | 863 | 824 | ||||||
7 | A2 | 362 | 346 | ||||||
8 | B1 | 693 | 661 | -2418 | B1 | 3079 | |||
9 | B2 | 3223 | 3077 | ||||||
10 | B2 | 1301 | 1243 | ||||||
11 | B2 | 759 | 724 | ||||||
12 | B2 | 463 | 442 |
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.