Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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 |
3894 |
3671 |
200.44 |
|
|
|
2 |
Σ |
2934 |
2766 |
8.36 |
|
|
|
3 |
Σ |
1807 |
1704 |
31.01 |
|
|
|
4 |
Π |
756 |
713 |
0.95 |
|
|
|
4 |
Π |
756 |
713 |
0.95 |
|
|
|
5 |
Π |
521 |
491 |
112.93 |
|
|
|
5 |
Π |
521 |
491 |
112.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5594.4 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5273.8 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.