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' | 3918 | 3766 | 31 | A' | 3735 | |||
2 | A' | 3834 | 3686 | 26 | A' | 3660 | |||
3 | A' | 3717 | 3574 | -27 | A' | 3601 | |||
4 | A' | 1695 | 1629 | 13 | A' | 1616 | |||
5 | A' | 1662 | 1598 | -1 | A' | 1599 | |||
6 | A' | 435 | 418 | 107 | A' | 311 | |||
7 | A' | 214 | 206 | 63 | A' | 143 | |||
8 | A' | 161 | 155 | 52 | A' | 103 | |||
9 | A" | 3936 | 3784 | 39 | A" | 3745 | |||
10 | A" | 655 | 630 | 107 | A" | 523 | |||
11 | A" | 175 | 168 | 60 | A" | 108 | |||
12 | A" | 57 | 55 | -33 | A" | 88 |
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.