Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
3944 |
3726 |
218.77 |
|
|
|
2 |
Σ |
2947 |
2783 |
3.62 |
|
|
|
3 |
Σ |
1823 |
1722 |
17.91 |
|
|
|
4 |
Π |
749 |
708 |
1.93 |
|
|
|
4 |
Π |
749 |
708 |
1.93 |
|
|
|
5 |
Π |
535 |
506 |
108.72 |
|
|
|
5 |
Π |
535 |
506 |
108.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5641.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5328.6 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.