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 | Ag | 3126 | 2974 | -84 | Ag | 3058 | |||
2 | Ag | 1629 | 1549 | -34 | Ag | 1583 | |||
3 | Ag | 1144 | 1089 | -440 | Ag | 1529 | |||
4 | Au | 1313 | 1249 | -40 | Au | 1289 | |||
5 | Bu | 3167 | 3013 | -108 | Bu | 3120 | |||
6 | Bu | 1329 | 1264 | -52 | Bu | 1316 |
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.