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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Mode Number |
Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensity (km/mol) |
reduced mass (u) |
description | Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|---|---|
1 | A1 | 808 | 804 | 2.212 | 18.2818 | ||||
2 | A1 | 344 | 342 | 20.640 | 18.2766 | ||||
3 | B2 | 871 | 866 | 57.483 | 20.1467 |
Unscaled Zero Point Vibrational Energy (zpe) 1012 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1006 cm-1
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.
Rep | deg. | n vib | IR | R |
---|---|---|---|---|
A1 | 1 | 2 | active | active |
A2 | 1 | 0 | active | |
B1 | 1 | 0 | active | active |
B2 | 1 | 1 | active | active |