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 |
3920 |
3719 |
232.91 |
|
|
|
2 |
Σ |
2040 |
1935 |
251.60 |
|
|
|
3 |
Π |
505 |
479 |
126.86 |
|
|
|
3 |
Π |
505 |
479 |
126.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3485.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3305.9 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.