Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
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 |
852 |
804 |
0.00 |
|
|
|
2 |
Ag |
621 |
585 |
0.00 |
|
|
|
3 |
B1u |
783 |
739 |
17.57 |
|
|
|
4 |
B2u |
791 |
746 |
7.17 |
|
|
|
5 |
B3g |
886 |
836 |
0.00 |
|
|
|
6 |
B3u |
475 |
449 |
17.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2204.1 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2079.4 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.