Vibrational Frequencies calculated at MP2/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
830 |
782 |
0.00 |
|
|
|
2 |
Ag |
598 |
564 |
0.00 |
|
|
|
3 |
B1u |
751 |
708 |
5.04 |
|
|
|
4 |
B2u |
793 |
748 |
1.80 |
|
|
|
5 |
B3g |
880 |
830 |
0.00 |
|
|
|
6 |
B3u |
449 |
424 |
21.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2150.3 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2027.7 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.