Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
3780 |
3584 |
176.30 |
|
|
|
2 |
Σ |
2958 |
2804 |
2.81 |
|
|
|
3 |
Σ |
1767 |
1675 |
0.82 |
|
|
|
4 |
Π |
753 |
714 |
2.22 |
|
|
|
4 |
Π |
753 |
714 |
2.22 |
|
|
|
5 |
Π |
560 |
531 |
143.46 |
|
|
|
5 |
Π |
560 |
531 |
143.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5565.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5276.4 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.