Vibrational Frequencies calculated at CCSD/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3899 |
3899 |
64.65 |
|
|
|
2 |
A |
2713 |
2713 |
29.24 |
|
|
|
3 |
A |
1215 |
1215 |
34.39 |
|
|
|
4 |
A |
1051 |
1051 |
6.66 |
|
|
|
5 |
A |
757 |
757 |
41.58 |
|
|
|
6 |
A |
507 |
507 |
98.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5070.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5070.9 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 CCSD/6-311G**
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