Vibrational Frequencies calculated at CCD/6-31G*
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' |
1805 |
1709 |
198.63 |
|
|
|
2 |
A' |
915 |
866 |
29.61 |
|
|
|
3 |
A' |
687 |
650 |
89.96 |
|
|
|
4 |
A' |
629 |
595 |
94.14 |
|
|
|
5 |
A' |
279 |
264 |
0.00 |
|
|
|
6 |
A" |
352 |
333 |
1.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2333.4 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2208.6 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.