Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
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Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 139 | 134 | -34 | A1 | 168 | |||
2 | E | 56 | 54 | -9 | E | 63 | |||
3 | T2 | 344 | 332 | -73 | T2 | 405 | |||
4 | T2 | 85 | 82 | -12 | T2 | 94 |
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.