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' | 3509 | 3326 | 27.830 | 1.0678 | 83.73 | 0.31 | 0.48 | |
2 | A' | 1307 | 1239 | 49.376 | 1.0734 | 5.87 | 0.71 | 0.83 | |
3 | A' | 730 | 692 | 0.255 | 17.3341 | 18.59 | 0.32 | 0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2773 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 2628 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 | 3 | active | active |
A" | 1 | 0 | active | active |