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 | 1081 | 1077 | -60 | A1 | 1137 | |||
2 | A1 | 462 | 460 | -45 | A1 | 505 | |||
3 | A1 | 283 | 281 | 61 | A1 | 220 | |||
4 | B1 | 465 | 463 | -10 | B1 | 473 | renumbered (B1 B2 switch) | ||
5 | B2 | 677 | 674 | -142 | B2 | 816 | renumbered (B1 B2 switch) | ||
6 | B2 | 289 | 288 | -6 | B2 | 294 | renumbered (B1 B2 switch) |
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.