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' | 1515 | 1490 | -317 | -309 | A' | 1832 | 1799 | |
2 | A' | 587 | 577 | 39 | 35 | A' | 548 | 543 | |
3 | A' | 310 | 304 | 40 | 38 | A' | 269 | 267 |
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.