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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 | 801 | 795 | 3.745 | 17.648 | 48.62 | 0.17 | 0.28 | |
| 2 | A1 | 305 | 303 | 11.785 | 18.5192 | 4.02 | 0.67 | 0.81 | |
| 3 | B2 | 841 | 836 | 62.046 | 19.4604 | 11.14 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 974 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 967 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 | 2 | active | active |
| A2 | 1 | 0 | active | |
| B1 | 1 | 0 | active | active |
| B2 | 1 | 1 | active | active |