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' | 3443 | 3092 | ||||||
2 | A' | 3312 | 2974 | ||||||
3 | A' | 1920 | 1724 | 289 | A' | 1435 | |||
4 | A' | 1585 | 1423 | 137 | A' | 1286 | |||
5 | A' | 1340 | 1203 | -38 | A' | 1241 | |||
6 | A' | 568 | 510 | -398 | A' | 908 | |||
7 | A' | 454 | 408 | ||||||
8 | A" | 1293 | 1161 | 313 | A" | 848 | |||
9 | A" | 626 | 562 |
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.