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 | 1052 | 1012 | -310 | A1 | 1322 | |||
2 | A1 | 367 | 353 | -128 | A1 | 481 | |||
3 | A1 | 198 | 191 | -75 | A1 | 266 | |||
4 | E | 462 | 444 | -146 | E | 590 | |||
5 | E | 246 | 237 | -96 | E | 333 | |||
6 | E | 137 | 131 | -56 | E | 187 |
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.