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 | 3277 | 3129 | 69 | A1 | 3060 | |||
2 | A1 | 1681 | 1605 | 21 | A1 | 1584 | |||
3 | A1 | 1185 | 1131 | ||||||
4 | A1 | 606 | 579 | ||||||
5 | A1 | 122 | 117 | ||||||
6 | A2 | 915 | 874 | ||||||
7 | A2 | 387 | 369 | ||||||
8 | B1 | 705 | 673 | -2406 | B1 | 3079 | |||
9 | B2 | 3256 | 3109 | ||||||
10 | B2 | 1295 | 1236 | ||||||
11 | B2 | 777 | 742 | ||||||
12 | B2 | 484 | 462 |
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.