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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 | 2402 | 2313 | 40.769 | 1.0323 | 239.01 | 0.00 | 0.01 | |
| 2 | A1 | 1012 | 975 | 30.478 | 1.0748 | 46.35 | 0.61 | 0.76 | |
| 3 | E | 2413 | 2324 | 72.376 | 1.041 | 170.82 | 0.75 | 0.86 | |
| 4 | E | 1137 | 1095 | 28.625 | 1.0253 | 115.85 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5257 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5063 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 | ||
| E | 2 | 2 | active | active |