Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
654 |
615 |
0.00 |
11.76 |
0.05 |
0.09 |
2 |
A2" |
197 |
185 |
74.87 |
0.00 |
0.75 |
0.86 |
3 |
E' |
739 |
695 |
110.30 |
1.77 |
0.75 |
0.86 |
3 |
E' |
739 |
695 |
110.30 |
1.77 |
0.75 |
0.86 |
4 |
E' |
194 |
182 |
35.96 |
0.88 |
0.75 |
0.86 |
4 |
E' |
194 |
182 |
35.96 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1359.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1276.3 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.