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 |
3959 |
3739 |
239.23 |
|
|
|
2 |
Σ |
2054 |
1940 |
243.07 |
|
|
|
3 |
Π |
556 |
525 |
106.67 |
|
|
|
3 |
Π |
556 |
525 |
106.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3562.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3364.7 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.