Vibrational Frequencies calculated at MP3/6-311+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 |
3945 |
3945 |
198.08 |
|
|
|
2 |
Σ |
2908 |
2908 |
16.90 |
|
|
|
3 |
Σ |
1875 |
1875 |
59.50 |
|
|
|
4 |
Π |
766 |
766 |
0.30 |
|
|
|
4 |
Π |
766 |
766 |
0.30 |
|
|
|
5 |
Π |
527 |
527 |
123.01 |
|
|
|
5 |
Π |
527 |
527 |
123.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5656.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5656.8 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.