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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 | A1' | 673 | 673 | 0.000 | 18.9984 | ||||
| 2 | A2" | 211 | 211 | 77.271 | 28.2658 | ||||
| 3 | E' | 767 | 767 | 194.752 | 24.0885 | ||||
| 4 | E' | 193 | 193 | 78.019 | 21.505 |
Unscaled Zero Point Vibrational Energy (zpe) 1402 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1402 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 |
|---|---|---|---|---|
| A1' | 1 | 1 | active | |
| A1" | 1 | 0 | ||
| A2' | 1 | 0 | ||
| A2" | 1 | 1 | active | |
| E' | 2 | 2 | active | active |
| E" | 2 | 0 | active |