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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 | 221 | 221 | 0.000 | 78.9183 | 26.14 | 0.00 | 0.00 | |
| 2 | E | 71 | 71 | 0.000 | 78.9183 | 4.45 | 0.75 | 0.86 | |
| 3 | T2 | 314 | 314 | 160.821 | 75.747 | 10.81 | 0.75 | 0.86 | |
| 4 | T2 | 105 | 105 | 4.519 | 77.9128 | 7.01 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 812 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 812 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 | |
| A2 | 1 | 0 | ||
| E | 2 | 1 | active | |
| T1 | 3 | 0 | ||
| T2 | 3 | 2 | active | active |