Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Ag | 747 | 726 | -187 | Ag | 913 | |||
2 | Ag | 543 | 528 | -104 | Ag | 632 | |||
3 | B1u | 612 | 595 | -60 | B1u | 656 | renumbered. Was B2U | ||
4 | B2u | 1231 | 1197 | 408 | B2u | 790 | renumbered. Was B3U | ||
5 | B3g | 798 | 776 | -122 | B3g | 898 | renumbered. Was B1g | ||
6 | B3u | 327 | 318 | -156 | B3u | 474 | renumbered. Was B1U |
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.