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' | 3117 | 3085 | -52 | A' | 3137 | |||
2 | A' | 2993 | 2961 | 753 | A' | 2208 | |||
3 | A' | 2215 | 2192 | 571 | A' | 1621 | |||
4 | A' | 1646 | 1629 | 173 | A' | 1456 | |||
5 | A' | 1464 | 1449 | ||||||
6 | A' | 1192 | 1179 | -36 | A' | 1215 | |||
7 | A' | 948 | 938 | ||||||
8 | A' | 607 | 600 | ||||||
9 | A' | 244 | 241 | ||||||
10 | A" | 1027 | 1016 | -74 | A" | 1090 | |||
11 | A" | 756 | 748 | ||||||
12 | A" | 357 | 353 |
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.