Vibrational Frequencies calculated at MP2/CEP-31G*
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 |
2277 |
2162 |
31.10 |
188.66 |
0.05 |
0.10 |
2 |
A1 |
1005 |
954 |
206.81 |
9.86 |
0.71 |
0.83 |
3 |
A1 |
830 |
788 |
82.79 |
5.39 |
0.64 |
0.78 |
4 |
E |
2296 |
2180 |
167.65 |
74.86 |
0.75 |
0.86 |
4 |
E |
2296 |
2180 |
167.65 |
74.86 |
0.75 |
0.86 |
5 |
E |
976 |
927 |
92.67 |
17.63 |
0.75 |
0.86 |
5 |
E |
976 |
927 |
92.67 |
17.63 |
0.75 |
0.86 |
6 |
E |
734 |
697 |
53.37 |
8.54 |
0.75 |
0.86 |
6 |
E |
734 |
697 |
53.37 |
8.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6061.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5754.5 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.