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 | 1144 | 1100 | -317 | A1 | 1417 | |||
2 | A1 | 691 | 665 | -208 | A1 | 873 | |||
3 | A1 | 362 | 348 | -124 | A1 | 472 | |||
4 | E | 820 | 789 | -202 | E | 991 | |||
5 | E | 338 | 325 | -157 | E | 482 | |||
6 | E | 242 | 233 | -103 | E | 336 |
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.