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' | 3610 | 3488 | -103 | A' | 3591 | |||
2 | A' | 1376 | 1330 | -370 | A' | 1700 | |||
3 | A' | 1176 | 1137 | -127 | A' | 1263 | |||
4 | A' | 715 | 691 | -100 | A' | 790 | |||
5 | A' | 530 | 512 | -84 | A' | 596 | |||
6 | A" | 540 | 522 | -21 | A" | 543 |
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.