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 | 3166 | 3019 | -41 | A1 | 3060 | |||
2 | A1 | 1582 | 1509 | -75 | A1 | 1584 | |||
3 | A1 | 1168 | 1114 | ||||||
4 | A1 | 610 | 582 | ||||||
5 | A1 | 109 | 103 | ||||||
6 | A2 | 885 | 844 | ||||||
7 | A2 | 387 | 369 | ||||||
8 | B1 | 682 | 651 | -2428 | B1 | 3079 | |||
9 | B2 | 3142 | 2996 | ||||||
10 | B2 | 1285 | 1226 | ||||||
11 | B2 | 767 | 732 | ||||||
12 | B2 | 477 | 455 |
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.