Vibrational Frequencies calculated at PBEPBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
397 |
392 |
11.03 |
|
|
|
2 |
A1 |
156 |
154 |
0.02 |
|
|
|
3 |
E |
390 |
385 |
111.05 |
|
|
|
3 |
E |
390 |
385 |
111.06 |
|
|
|
4 |
E |
101 |
100 |
0.00 |
|
|
|
4 |
E |
101 |
100 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 767.2 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 758.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at PBEPBE/6-31+G**
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