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' | 3826 | 3578 | 14 | A' | 3564 | |||
2 | A' | 3688 | 3449 | 10 | A' | 3439 | |||
3 | A' | 3104 | 2903 | 50 | A' | 2854 | |||
4 | A' | 1792 | 1676 | -78 | A' | 1754 | |||
5 | A' | 1736 | 1624 | 47 | A' | 1577 | |||
6 | A' | 1477 | 1381 | -9 | A' | 1390 | |||
7 | A' | 1329 | 1243 | -15 | A' | 1258 | |||
8 | A' | 1115 | 1043 | -3 | A' | 1046 | |||
9 | A' | 583 | 545 | -36 | A' | 581 | |||
10 | A" | 1071 | 1001 | -20 | A" | 1021 | |||
11 | A" | 652 | 610 | 7 | A" | 603 | |||
12 | A" | 492 | 460 | 171 | 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.