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 | A' | 1969 | 1969 | -33 | 0 | A' | 2002 | 1969 | fund |
2 | A' | 768 | 768 | -42 | -39 | A' | 810 | 807 | eq |
3 | A' | 428 | 428 | -97 | -95 | A' | 525 | 523 |
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.