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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' | 716 | 716 | 0.000 | 14.8186 | ||||
| 2 | A1' | 604 | 604 | 0.000 | 27.6125 | ||||
| 3 | A2' | 821 | 821 | 0.000 | 16.4972 | ||||
| 4 | A2" | 382 | 382 | 9.322 | 16.8831 | ||||
| 5 | E' | 1206 | 1206 | 927.341 | 15.6886 | ||||
| 6 | E' | 753 | 753 | 70.561 | 20.5431 | ||||
| 7 | E' | 390 | 390 | 51.620 | 19.7977 | ||||
| 8 | E" | 72 | 72 | 0.000 | 16.4972 |
Unscaled Zero Point Vibrational Energy (zpe) 3682 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3682 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 | |
| A1" | 1 | 0 | ||
| A2' | 1 | 1 | ||
| A2" | 1 | 1 | active | |
| E' | 2 | 3 | active | active |
| E" | 2 | 1 | active |