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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 | 1101 | 1101 | 474.296 | 13.4613 | 1.26 | 0.54 | 0.70 | |
| 2 | A1 | 783 | 783 | 36.966 | 17.6974 | 10.34 | 0.01 | 0.01 | |
| 3 | A1 | 474 | 474 | 0.014 | 26.0987 | 5.35 | 0.24 | 0.39 | |
| 4 | E | 1224 | 1224 | 292.042 | 13.2248 | 1.41 | 0.75 | 0.86 | |
| 5 | E | 552 | 552 | 1.672 | 18.124 | 0.71 | 0.75 | 0.86 | |
| 6 | E | 342 | 342 | 0.004 | 20.3492 | 0.81 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3297 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3297 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 | 3 | active | active |
| A2 | 1 | 0 | ||
| E | 2 | 3 | active | active |