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 | 352 | 349 | -918 | A1 | 1267 | |||
2 | A1 | 776 | 769 | -23 | A1 | 793 | |||
3 | A1 | 1313 | 1303 | 939 | A1 | 364 | |||
4 | B1 | 649 | 643 | -8 | B1 | 652 | |||
5 | B2 | 392 | 388 | -1295 | B2 | 1684 | |||
6 | B2 | 1754 | 1740 | 1332 | B2 | 408 |
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.