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 | 2296 | 2281 | 15 | A1 | 2266 | |||
2 | A1 | 596 | 592 | -67 | A1 | 659 | |||
3 | A1 | 336 | 333 | -36 | A1 | 369 | |||
4 | E | 887 | 881 | -33 | E | 914 | |||
5 | E | 611 | 607 | -142 | E | 749 | |||
6 | E | 243 | 241 | -21 | E | 262 |
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.