Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
482 |
453 |
0.00 |
13.36 |
0.00 |
0.00 |
2 |
E |
226 |
213 |
0.00 |
2.55 |
0.75 |
0.86 |
2 |
E |
226 |
213 |
0.00 |
2.55 |
0.75 |
0.86 |
3 |
T2 |
831 |
781 |
149.53 |
2.27 |
0.75 |
0.86 |
3 |
T2 |
831 |
781 |
149.53 |
2.27 |
0.75 |
0.86 |
3 |
T2 |
831 |
781 |
149.53 |
2.27 |
0.75 |
0.86 |
4 |
T2 |
328 |
308 |
0.00 |
3.02 |
0.75 |
0.86 |
4 |
T2 |
328 |
308 |
0.00 |
3.02 |
0.75 |
0.86 |
4 |
T2 |
328 |
308 |
0.00 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2205.3 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2072.8 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.