Vibrational Frequencies calculated at MP2=FULL/6-31G*
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 |
3922 |
3695 |
215.75 |
|
|
|
2 |
Σ |
2062 |
1943 |
243.17 |
|
|
|
3 |
Π |
546 |
515 |
129.65 |
|
|
|
3 |
Π |
546 |
515 |
129.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3538.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3333.7 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.