Vibrational Frequencies calculated at CCD/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 |
|
A' |
3261 |
3115 |
0.85 |
|
|
|
|
A' |
634 |
605 |
7.84 |
|
|
|
|
A' |
448 |
428 |
25.55 |
|
|
|
|
A' |
191 |
182 |
0.11 |
|
|
|
|
A" |
1241 |
1186 |
69.44 |
|
|
|
|
A" |
806 |
770 |
99.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3290.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3142.4 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.