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' | 3958 | 3595 | 32 | A' | 3564 | |||
2 | A' | 3817 | 3467 | 28 | A' | 3439 | |||
3 | A' | 3144 | 2856 | 3 | A' | 2854 | |||
4 | A' | 1955 | 1776 | 22 | A' | 1754 | |||
5 | A' | 1767 | 1605 | 28 | A' | 1577 | |||
6 | A' | 1547 | 1405 | 15 | A' | 1390 | |||
7 | A' | 1361 | 1237 | -22 | A' | 1258 | |||
8 | A' | 1149 | 1044 | -2 | A' | 1046 | |||
9 | A' | 622 | 565 | -16 | A' | 581 | |||
10 | A" | 1179 | 1071 | 50 | A" | 1021 | |||
11 | A" | 666 | 605 | 2 | A" | 603 | |||
12 | A" | 190 | 173 | -116 | 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.