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' | 1095 | 967 | -368 | A' | 1335 | |||
2 | A' | 786 | 694 | -114 | A' | 808 | |||
3 | A' | 392 | 346 | -184 | A' | 530 | |||
4 | A' | 273 | 241 | -137 | A' | 378 | |||
5 | A" | 723 | 638 | -109 | A" | 747 | |||
6 | A" | 299 | 264 | -128 | A" | 393 |
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.