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 |
A |
3283 |
3068 |
16.71 |
89.86 |
0.26 |
0.41 |
2 |
A |
1372 |
1282 |
71.48 |
5.75 |
0.71 |
0.83 |
3 |
A |
1212 |
1133 |
171.82 |
3.05 |
0.49 |
0.65 |
4 |
A |
912 |
852 |
43.68 |
5.17 |
0.67 |
0.80 |
5 |
A |
813 |
760 |
46.60 |
8.56 |
0.17 |
0.29 |
6 |
A |
414 |
387 |
1.71 |
3.00 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 4003.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3740.7 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.