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 | 2856 | 2841 | -217 | Ag | 3058 | |||
2 | Ag | 1601 | 1592 | 9 | Ag | 1583 | |||
3 | Ag | 1271 | 1264 | -265 | Ag | 1529 | |||
4 | Au | 1276 | 1269 | -20 | Au | 1289 | |||
5 | Bu | 2884 | 2868 | -252 | Bu | 3120 | |||
6 | Bu | 1319 | 1312 | -4 | 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.