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' | 3769 | 3598 | 35 | A' | 3564 | |||
2 | A' | 3632 | 3468 | 29 | A' | 3439 | |||
3 | A' | 2995 | 2860 | 6 | A' | 2854 | |||
4 | A' | 1877 | 1792 | 38 | A' | 1754 | |||
5 | A' | 1647 | 1573 | -4 | A' | 1577 | |||
6 | A' | 1443 | 1378 | -12 | A' | 1390 | |||
7 | A' | 1300 | 1241 | -17 | A' | 1258 | |||
8 | A' | 1070 | 1022 | -24 | A' | 1046 | |||
9 | A' | 565 | 539 | -42 | A' | 581 | |||
10 | A" | 1054 | 1006 | -15 | A" | 1021 | |||
11 | A" | 656 | 626 | 23 | A" | 603 | |||
12 | A" | 142 | 136 | -153 | 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.