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' | 1872 | 1773 | -59 | A' | 1832 | |||
2 | A' | 1822 | 1726 | 74 | A' | 1652 | |||
3 | A' | 1331 | 1261 | -44 | A' | 1305 | |||
4 | A' | 797 | 754 | -19 | A' | 773 | |||
5 | A' | 641 | 607 | -20 | A' | 627 | |||
6 | A' | 302 | 286 | 45 | A' | 241 | |||
7 | A' | 189 | 179 | -26 | A' | 205 | |||
8 | A" | 445 | 421 | 7 | A" | 414 | |||
9 | A" | 173 | 164 | 101 | A" | 63 |
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.