Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
832 |
786 |
0.00 |
|
|
|
| 2 |
Ag |
619 |
585 |
0.00 |
|
|
|
| 3 |
B1u |
774 |
731 |
13.32 |
|
|
|
| 4 |
B2u |
797 |
752 |
0.84 |
|
|
|
| 5 |
B3g |
878 |
830 |
0.00 |
|
|
|
| 6 |
B3u |
469 |
443 |
16.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2184.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2063.4 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.