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 | 506 | 456 | -90 | A | 546 | |||
2 | A | 470 | 423 | -43 | A | 466 | |||
3 | A | 171 | 154 | -48 | A | 202 | |||
4 | A | 73 | 66 | -29 | A | 95 | |||
5 | B | 488 | 439 | -22 | B | 461 | |||
6 | B | 215 | 193 | -51 | B | 244 |
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.