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 |
1024 |
978 |
0.56 |
|
|
|
2 |
A |
797 |
761 |
30.39 |
|
|
|
3 |
A |
507 |
484 |
0.41 |
|
|
|
4 |
A |
217 |
208 |
0.50 |
|
|
|
5 |
B |
862 |
823 |
40.06 |
|
|
|
6 |
B |
619 |
591 |
15.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2012.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1922.6 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.