Vibrational Frequencies calculated at MP2/6-31G**
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 |
2477 |
2320 |
99.66 |
72.36 |
0.17 |
0.29 |
2 |
A1 |
864 |
809 |
76.80 |
4.94 |
0.00 |
0.00 |
3 |
A1 |
424 |
397 |
75.84 |
0.84 |
0.71 |
0.83 |
4 |
E |
1042 |
976 |
284.23 |
0.63 |
0.75 |
0.86 |
4 |
E |
1042 |
976 |
284.23 |
0.63 |
0.75 |
0.86 |
5 |
E |
891 |
834 |
20.83 |
9.28 |
0.75 |
0.86 |
5 |
E |
891 |
834 |
20.83 |
9.28 |
0.75 |
0.86 |
6 |
E |
303 |
284 |
13.75 |
0.61 |
0.75 |
0.86 |
6 |
E |
303 |
284 |
13.75 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4118.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3856.8 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.