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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 | 1142 | 1142 | 525.760 | 13.5904 | 1.41 | 0.71 | 0.83 | |
| 2 | A1 | 799 | 799 | 53.009 | 17.4178 | 4.67 | 0.01 | 0.02 | |
| 3 | A1 | 478 | 478 | 0.103 | 26.2365 | 5.63 | 0.35 | 0.52 | |
| 4 | E | 1312 | 1312 | 340.699 | 13.2369 | 0.41 | 0.75 | 0.86 | |
| 5 | E | 568 | 568 | 3.531 | 18.099 | 1.32 | 0.75 | 0.86 | |
| 6 | E | 351 | 351 | 0.090 | 20.34 | 1.61 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3440 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3440 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 |