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 | 3137 | 3127 | 67 | A1 | 3060 | |||
2 | A1 | 1559 | 1554 | -30 | A1 | 1584 | |||
3 | A1 | 1145 | 1141 | ||||||
4 | A1 | 548 | 546 | ||||||
5 | A1 | 102 | 102 | ||||||
6 | A2 | 851 | 848 | ||||||
7 | A2 | 371 | 370 | ||||||
8 | B1 | 656 | 653 | -2426 | B1 | 3079 | |||
9 | B2 | 3116 | 3105 | ||||||
10 | B2 | 1245 | 1241 | ||||||
11 | B2 | 722 | 719 | ||||||
12 | B2 | 454 | 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.