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 | 3151 | 3151 | 571 | A1 | 2580 | |||
2 | A1 | 1750 | 1750 | 75 | A1 | 1675 | |||
3 | A1 | 1464 | 1464 | 254 | A1 | 1210 | |||
4 | B1 | 1291 | 1291 | 255 | B1 | 1037 | |||
5 | B2 | 3291 | 3291 | 573 | B2 | 2718 | |||
6 | B2 | 1072 | 1072 | 249 | B2 | 824 |
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.