Vibrational Frequencies calculated at MP2=FULL/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 |
Σg |
2870 |
2722 |
0.00 |
|
|
|
2 |
Σg |
1275 |
1210 |
0.00 |
|
|
|
3 |
Σu |
2829 |
2683 |
20.83 |
|
|
|
4 |
Πg |
552 |
524 |
0.00 |
|
|
|
4 |
Πg |
552 |
524 |
0.00 |
|
|
|
5 |
Πu |
641 |
608 |
0.39 |
|
|
|
5 |
Πu |
641 |
608 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4680.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4439.5 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.