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 | 3246 | 3105 | 46 | A1 | 3060 | |||
2 | A1 | 1658 | 1587 | 3 | A1 | 1584 | |||
3 | A1 | 1189 | 1138 | ||||||
4 | A1 | 600 | 574 | ||||||
5 | A1 | 108 | 104 | ||||||
6 | A2 | 910 | 870 | ||||||
7 | A2 | 387 | 371 | ||||||
8 | B1 | 694 | 663 | -2415 | B1 | 3079 | |||
9 | B2 | 3224 | 3084 | ||||||
10 | B2 | 1292 | 1236 | ||||||
11 | B2 | 775 | 742 | ||||||
12 | B2 | 484 | 463 |
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.