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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 | Σg | 1325 | 1325 | 0.000 | 15.9949 | 21.31 | 0.12 | 0.21 | |
| 2 | Σu | 2365 | 2365 | 549.284 | 12.8774 | 0.00 | 0.00 | 0.00 | |
| 3 | Πu | 648 | 648 | 46.232 | 12.8774 | 0.00 | 0.00 | 0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2492 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2492 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 |
|---|---|---|---|---|
| Σg+ | 1 | 1 | active | |
| Σg- | 1 | 0 | ||
| Σu+ | 1 | 1 | active | |
| Σu- | 1 | 0 | ||
| Πg | 2 | 0 | active | |
| Πu | 2 | 1 | active | |
| Δg | 2 | 0 | active | |
| Δu | 2 | 0 |