Vibrational Frequencies calculated at MP2/CEP-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 |
Ag |
798 |
757 |
0.00 |
|
|
|
| 2 |
Ag |
589 |
559 |
0.00 |
|
|
|
| 3 |
B1u |
746 |
709 |
4.17 |
|
|
|
| 4 |
B2u |
798 |
758 |
5.46 |
|
|
|
| 5 |
B3g |
863 |
819 |
0.00 |
|
|
|
| 6 |
B3u |
441 |
419 |
18.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2117.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2010.1 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.