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 |
Σ |
2367 |
2245 |
1139.09 |
|
|
|
2 |
Σ |
1933 |
1834 |
10.16 |
|
|
|
3 |
Σ |
944 |
896 |
0.01 |
|
|
|
4 |
Π |
604 |
573 |
24.17 |
|
|
|
4 |
Π |
604 |
573 |
24.17 |
|
|
|
5 |
Π |
166 |
157 |
5.85 |
|
|
|
5 |
Π |
166 |
157 |
5.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3392.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3217.7 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.