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 | 2048 | 1949 | 299.871 | 12.9253 | 96.63 | 0.16 | 0.27 | |
2 | Σ | 540 | 514 | 190.786 | 17.2948 | 15.14 | 0.70 | 0.82 | |
3 | Π | 97 | 92 | 8.128 | 13.6848 | 17.44 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1391 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1324 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 |