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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 | 1211 | 1211 | 515.966 | 13.4209 | ||||
| 2 | A1 | 846 | 846 | 39.318 | 17.7404 | ||||
| 3 | A1 | 511 | 511 | 0.076 | 26.1578 | ||||
| 4 | E | 1351 | 1351 | 624.684 | 13.231 | ||||
| 5 | E | 602 | 602 | 6.244 | 18.1145 | ||||
| 6 | E | 372 | 372 | 0.061 | 20.3306 |
Unscaled Zero Point Vibrational Energy (zpe) 3608 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3608 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 |