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' | 1851 | 1769 | -63 | A' | 1832 | |||
2 | A' | 1747 | 1669 | 17 | A' | 1652 | |||
3 | A' | 1397 | 1335 | 30 | A' | 1305 | |||
4 | A' | 835 | 798 | 25 | A' | 773 | |||
5 | A' | 731 | 699 | 72 | A' | 627 | |||
6 | A' | 335 | 320 | 79 | A' | 241 | |||
7 | A' | 269 | 257 | 52 | A' | 205 | |||
8 | A" | 537 | 513 | 99 | A" | 414 | |||
9 | A" | 137 | 131 | 68 | 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.