Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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' |
658 |
621 |
0.00 |
11.57 |
0.04 |
0.07 |
| 2 |
A2" |
206 |
195 |
74.96 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
744 |
702 |
118.44 |
1.53 |
0.75 |
0.86 |
| 3 |
E' |
744 |
702 |
118.44 |
1.53 |
0.75 |
0.86 |
| 4 |
E' |
190 |
179 |
35.63 |
0.63 |
0.75 |
0.86 |
| 4 |
E' |
190 |
179 |
35.63 |
0.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1366.1 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1288.8 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.