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 | 1142 | 1123 | -400 | Ag | 1523 | |||
2 | Ag | 920 | 905 | -113 | Ag | 1018 | |||
3 | Ag | 539 | 530 | -73 | Ag | 603 | |||
4 | Au | 311 | 306 | -58 | Au | 364 | |||
5 | Bu | 960 | 944 | -47 | Bu | 991 | |||
6 | Bu | 349 | 343 | -80 | Bu | 423 |
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.