Vibrational Frequencies calculated at MP2=FULL/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1794 |
1702 |
343.30 |
82.72 |
0.20 |
0.33 |
2 |
A' |
929 |
881 |
14.23 |
36.19 |
0.32 |
0.49 |
3 |
A' |
561 |
532 |
1.71 |
105.04 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1642.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1557.9 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.