Vibrational Frequencies calculated at MP2=FULL/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 |
2491 |
2328 |
98.82 |
72.08 |
0.17 |
0.29 |
| 2 |
A1 |
870 |
813 |
76.81 |
4.95 |
0.00 |
0.00 |
| 3 |
A1 |
424 |
396 |
75.75 |
0.84 |
0.71 |
0.83 |
| 4 |
E |
1050 |
981 |
280.67 |
0.57 |
0.75 |
0.86 |
| 4 |
E |
1050 |
981 |
280.67 |
0.57 |
0.75 |
0.86 |
| 5 |
E |
891 |
833 |
23.98 |
9.32 |
0.75 |
0.86 |
| 5 |
E |
891 |
833 |
23.98 |
9.32 |
0.75 |
0.86 |
| 6 |
E |
304 |
284 |
13.73 |
0.60 |
0.75 |
0.86 |
| 6 |
E |
304 |
284 |
13.73 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4137.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3865.8 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.