Vibrational Frequencies calculated at MP2=FULL/TZVP
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 |
3525 |
3358 |
87.96 |
|
|
|
2 |
Σ |
2139 |
2037 |
36.68 |
|
|
|
3 |
Σ |
752 |
717 |
10.69 |
|
|
|
4 |
Π |
537 |
512 |
54.88 |
|
|
|
4 |
Π |
537 |
512 |
54.88 |
|
|
|
5 |
Π |
214 |
204 |
0.05 |
|
|
|
5 |
Π |
214 |
204 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3959.3 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3772.1 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.