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' | 1920 | 1884 | 52 | A' | 1832 | |||
2 | A' | 1814 | 1780 | 128 | A' | 1652 | |||
3 | A' | 1405 | 1378 | 73 | A' | 1305 | |||
4 | A' | 801 | 786 | 13 | A' | 773 | |||
5 | A' | 669 | 657 | 30 | A' | 627 | |||
6 | A' | 314 | 308 | 67 | A' | 241 | |||
7 | A' | 220 | 216 | 11 | A' | 205 | |||
8 | A" | 452 | 443 | 29 | A" | 414 | |||
9 | A" | 154 | 151 | 88 | 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.