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 |
2366 |
2211 |
73.81 |
204.58 |
0.01 |
0.03 |
2 |
A1 |
1015 |
949 |
375.58 |
18.66 |
0.71 |
0.83 |
3 |
A1 |
571 |
534 |
72.16 |
10.46 |
0.31 |
0.47 |
4 |
E |
2382 |
2226 |
150.78 |
64.69 |
0.75 |
0.86 |
4 |
E |
2382 |
2226 |
150.78 |
64.69 |
0.75 |
0.86 |
5 |
E |
1003 |
937 |
88.68 |
21.81 |
0.75 |
0.86 |
5 |
E |
1003 |
937 |
88.68 |
21.81 |
0.75 |
0.86 |
6 |
E |
691 |
646 |
36.84 |
13.49 |
0.75 |
0.86 |
6 |
E |
691 |
646 |
36.84 |
13.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6052.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5655.6 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.