Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
2296 |
2165 |
0.00 |
337.51 |
0.00 |
0.00 |
2 |
E |
1006 |
949 |
0.00 |
14.41 |
0.75 |
0.86 |
2 |
E |
1006 |
949 |
0.00 |
14.41 |
0.75 |
0.86 |
3 |
T2 |
2303 |
2171 |
118.36 |
64.81 |
0.75 |
0.86 |
3 |
T2 |
2303 |
2171 |
118.36 |
64.81 |
0.75 |
0.86 |
3 |
T2 |
2303 |
2171 |
118.36 |
64.81 |
0.75 |
0.86 |
4 |
T2 |
951 |
897 |
149.67 |
1.20 |
0.75 |
0.86 |
4 |
T2 |
951 |
897 |
149.67 |
1.20 |
0.75 |
0.86 |
4 |
T2 |
951 |
897 |
149.67 |
1.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7035.5 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 6632.4 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.