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 |
Σ |
2355 |
2212 |
1286.26 |
|
|
|
| 2 |
Σ |
1936 |
1818 |
4.34 |
|
|
|
| 3 |
Σ |
952 |
894 |
0.02 |
|
|
|
| 4 |
Π |
626 |
588 |
22.22 |
|
|
|
| 4 |
Π |
626 |
588 |
22.22 |
|
|
|
| 5 |
Π |
189 |
177 |
7.17 |
|
|
|
| 5 |
Π |
189 |
177 |
7.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3436.2 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3227.3 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.