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 | A | 774 | 747 | -463 | A | 1210 | |||
2 | A | 561 | 541 | -89 | A | 630 | |||
3 | A | 383 | 370 | 10 | A | 360 | |||
4 | A | 182 | 176 | -26 | A | 202 | |||
5 | B | 705 | 680 | 66 | B | 614 | |||
6 | B | 468 | 452 | -14 | B | 466 |
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.