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 |
3191 |
2997 |
14.59 |
118.02 |
0.13 |
0.23 |
| 2 |
A1 |
1526 |
1433 |
5.43 |
10.15 |
0.68 |
0.81 |
| 3 |
A1 |
924 |
868 |
0.27 |
20.29 |
0.16 |
0.28 |
| 4 |
B1 |
982 |
922 |
66.71 |
0.01 |
0.75 |
0.86 |
| 5 |
B2 |
3301 |
3100 |
0.93 |
93.79 |
0.75 |
0.86 |
| 6 |
B2 |
983 |
924 |
8.65 |
1.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5453.2 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5121.6 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.