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 |
2355 |
2237 |
35.70 |
226.98 |
0.04 |
0.08 |
2 |
A1 |
1068 |
1015 |
304.98 |
16.67 |
0.70 |
0.82 |
3 |
A1 |
884 |
840 |
60.87 |
4.80 |
0.46 |
0.63 |
4 |
E |
2356 |
2238 |
166.48 |
64.53 |
0.75 |
0.86 |
4 |
E |
2356 |
2238 |
166.48 |
64.53 |
0.75 |
0.86 |
5 |
E |
1006 |
956 |
133.61 |
24.49 |
0.75 |
0.86 |
5 |
E |
1006 |
956 |
133.61 |
24.49 |
0.75 |
0.86 |
6 |
E |
763 |
725 |
77.70 |
14.91 |
0.75 |
0.86 |
6 |
E |
763 |
725 |
77.70 |
14.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6277.9 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5965.3 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.