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 | 1873 | 1784 | 116 | 38 | A1 | 1757 | 1746 | |
2 | A1 | 825 | 785 | -19 | -55 | A1 | 844 | 841 | |
3 | B2 | 55 | 52 | -144 | B2 | 196 |
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.