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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 | Σ | 2161 | 2059 | 242.771 | 13.1379 | ||||
2 | Σ | 1126 | 1073 | 182.182 | 14.3434 | ||||
3 | Π | 495 | 471 | 7.330 | 13.7605 |
Unscaled Zero Point Vibrational Energy (zpe) 2139 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 2037 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 | 2 | active | active |
Σ- | 1 | 0 | ||
Π | 2 | 1 | active | active |
Δ | 2 | 0 | active |