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 |
1 |
A' |
1852 |
1769 |
224.27 |
|
|
|
2 |
A' |
906 |
865 |
202.06 |
|
|
|
3 |
A' |
705 |
674 |
298.17 |
|
|
|
4 |
A' |
442 |
422 |
13.06 |
|
|
|
5 |
A' |
259 |
247 |
0.01 |
|
|
|
6 |
A" |
162 |
155 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2162.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2065.4 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.