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 | A1 | 1925 | 1864 | -4 | A1 | 1868 | |||
2 | A1 | 415 | 402 | 163 | A1 | 239 | |||
3 | A1 | 300 | 291 | 156 | A1 | 135 | |||
4 | A2 | 245 | 238 | 121 | A2 | 117 | |||
5 | B2 | 1751 | 1696 | -93 | B2 | 1789 | |||
6 | B2 | 710 | 688 | 259 | B2 | 429 |
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.