Vibrational Frequencies calculated at MP2/6-31+G**
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 |
3924 |
3691 |
195.67 |
|
|
|
2 |
Σ |
2959 |
2784 |
11.03 |
|
|
|
3 |
Σ |
1805 |
1698 |
26.94 |
|
|
|
4 |
Π |
729 |
686 |
5.28 |
|
|
|
4 |
Π |
729 |
686 |
5.28 |
|
|
|
5 |
Π |
487 |
458 |
139.56 |
|
|
|
5 |
Π |
487 |
458 |
139.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5560.4 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5230.1 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.