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 | 999 | 962 | -248 | A | 1210 | |||
2 | A | 848 | 817 | 187 | A | 630 | |||
3 | A | 400 | 386 | 26 | A | 360 | |||
4 | A | 170 | 164 | -38 | A | 202 | |||
5 | B | 975 | 940 | 326 | B | 614 | |||
6 | B | 502 | 484 | 18 | 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.