Vibrational Frequencies calculated at MP2/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
474 |
451 |
0.00 |
12.67 |
0.00 |
0.00 |
2 |
E |
234 |
222 |
0.00 |
4.79 |
0.75 |
0.86 |
2 |
E |
234 |
222 |
0.00 |
4.79 |
0.75 |
0.86 |
3 |
T2 |
818 |
777 |
172.03 |
1.96 |
0.75 |
0.86 |
3 |
T2 |
818 |
777 |
172.03 |
1.96 |
0.75 |
0.86 |
3 |
T2 |
818 |
777 |
172.03 |
1.96 |
0.75 |
0.86 |
4 |
T2 |
334 |
317 |
0.15 |
5.96 |
0.75 |
0.86 |
4 |
T2 |
334 |
317 |
0.15 |
5.96 |
0.75 |
0.86 |
4 |
T2 |
334 |
317 |
0.15 |
5.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2198.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2089.2 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.