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' | 3670 | 3263 | ||||||
2 | A' | 3446 | 3063 | ||||||
3 | A' | 1872 | 1664 | 229 | A' | 1435 | |||
4 | A' | 1517 | 1348 | 62 | A' | 1286 | |||
5 | A' | 1180 | 1049 | -192 | A' | 1241 | |||
6 | A' | 990 | 880 | -28 | A' | 908 | |||
7 | A' | 535 | 476 | ||||||
8 | A" | 638 | 567 | -281 | A" | 848 | |||
9 | A" | 444i | 395i |
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.