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 |
A |
3293 |
3093 |
8.41 |
89.96 |
0.26 |
0.41 |
| 2 |
A |
1350 |
1268 |
53.35 |
4.25 |
0.75 |
0.85 |
| 3 |
A |
1157 |
1087 |
227.01 |
2.81 |
0.45 |
0.62 |
| 4 |
A |
909 |
854 |
51.89 |
3.22 |
0.41 |
0.58 |
| 5 |
A |
818 |
768 |
38.19 |
8.06 |
0.13 |
0.23 |
| 6 |
A |
414 |
389 |
2.06 |
2.60 |
0.67 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3970.8 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3729.3 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.