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 | A' | 3914 | 3493 | -70 | A' | 3564 | |||
2 | A' | 3688 | 3291 | -149 | A' | 3439 | |||
3 | A' | 3180 | 2838 | -16 | A' | 2854 | |||
4 | A' | 1885 | 1682 | -72 | A' | 1754 | |||
5 | A' | 1705 | 1521 | -56 | A' | 1577 | |||
6 | A' | 1469 | 1311 | -79 | A' | 1390 | |||
7 | A' | 1254 | 1119 | -139 | A' | 1258 | |||
8 | A' | 1046 | 934 | -112 | A' | 1046 | |||
9 | A' | 530 | 473 | -108 | A' | 581 | |||
10 | A" | 977 | 872 | -149 | A" | 1021 | |||
11 | A" | 571 | 509 | -93 | A" | 603 | |||
12 | A" | 371i | 331i | -620 | A" | 289 |
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.