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 | 3300 | 3300 | 370 | A1 | 2930 | Intensity from 1952Bar/McK:1494 | ||
2 | A1 | 1653 | 1653 | 189 | A1 | 1464 | |||
3 | A1 | 1255 | 1255 | 206 | A1 | 1049 | |||
4 | E | 3453 | 3453 | 447 | E | 3006 | |||
5 | E | 1682 | 1682 | 215 | E | 1467 | |||
6 | E | 1237 | 1237 | 55 | E | 1182 |
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.