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' | 1857 | 1793 | 79 | A' | 1714 | |||
2 | A' | 1124 | 1085 | -203 | A' | 1288 | |||
3 | A' | 678 | 655 | -151 | A' | 806 | |||
4 | A' | 642 | 620 | -130 | A' | 750 | |||
5 | A' | 397 | 384 | -180 | A' | 564 | |||
6 | A' | 291 | 281 | ||||||
7 | A' | 169 | 163 | ||||||
8 | A" | 576 | 556 | -172 | A" | 728 | |||
9 | A" | 91 | 88 |
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.