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 | A1 | 1079 | 1075 | -62 | A1 | 1137 | |||
2 | A1 | 457 | 455 | -50 | A1 | 505 | |||
3 | A1 | 289 | 288 | 68 | A1 | 220 | |||
4 | B1 | 463 | 462 | -11 | B1 | 473 | renumbered (B1 B2 switch) | ||
5 | B2 | 669 | 667 | -149 | B2 | 816 | renumbered (B1 B2 switch) | ||
6 | B2 | 294 | 293 | -1 | B2 | 294 | renumbered (B1 B2 switch) |
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.