Vibrational Frequencies calculated at MP2/6-311G**
| 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 |
3281 |
3118 |
61.59 |
|
|
|
| 2 |
A1 |
1606 |
1526 |
0.33 |
|
|
|
| 3 |
A1 |
1012 |
961 |
64.21 |
|
|
|
| 4 |
E |
3333 |
3167 |
0.62 |
|
|
|
| 4 |
E |
3333 |
3167 |
0.62 |
|
|
|
| 5 |
E |
1631 |
1550 |
7.70 |
|
|
|
| 5 |
E |
1631 |
1550 |
7.70 |
|
|
|
| 6 |
E |
1198 |
1138 |
23.51 |
|
|
|
| 6 |
E |
1198 |
1138 |
23.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9111.5 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8657.8 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.