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 | Σ | 327 | 311 | 33.409 | 26.0511 |
Unscaled Zero Point Vibrational Energy (zpe) 164 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 156 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 |
---|---|---|---|---|
Σ+ | 1 | 1 | active | active |
Σ- | 1 | 0 | ||
Π | 2 | 0 | active | active |
Δ | 2 | 0 | active |