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 | A | 3781 | 3596 | 60.004 | 1.0681 | ||||
2 | A | 2654 | 2524 | 48.294 | 1.0397 | ||||
3 | A | 1255 | 1193 | 46.081 | 1.0758 | ||||
4 | A | 1018 | 968 | 3.460 | 1.0867 | ||||
5 | A | 789 | 751 | 47.834 | 15.4907 | ||||
6 | A | 518 | 493 | 99.472 | 1.0842 |
Unscaled Zero Point Vibrational Energy (zpe) 5007 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4762 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 |
---|---|---|---|---|
A | 1 | 6 | active | active |