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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 | 1115 | 1115 | 489.582 | 13.5151 | 1.20 | 0.73 | 0.85 | |
| 2 | A1 | 796 | 796 | 44.214 | 17.559 | 5.56 | 0.01 | 0.02 | |
| 3 | A1 | 476 | 476 | 0.267 | 26.201 | 5.04 | 0.34 | 0.50 | |
| 4 | E | 1247 | 1247 | 300.401 | 13.2167 | 0.53 | 0.75 | 0.86 | |
| 5 | E | 565 | 565 | 1.998 | 18.1395 | 1.02 | 0.75 | 0.86 | |
| 6 | E | 347 | 347 | 0.026 | 20.3425 | 1.15 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3352 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3352 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 |