Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
653 |
619 |
0.00 |
|
|
|
2 |
Ag |
512 |
485 |
0.00 |
|
|
|
3 |
B1u |
622 |
590 |
2.02 |
|
|
|
4 |
B2u |
777 |
736 |
102.03 |
|
|
|
5 |
B3g |
752 |
713 |
0.00 |
|
|
|
6 |
B3u |
397 |
376 |
14.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1856.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1759.7 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.