Vibrational Frequencies calculated at MP3=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 |
2432 |
2432 |
1991.12 |
|
|
|
2 |
Σ |
2061 |
2061 |
74.31 |
|
|
|
3 |
Σ |
986 |
986 |
0.28 |
|
|
|
4 |
Π |
629 |
629 |
43.49 |
|
|
|
4 |
Π |
629 |
629 |
43.49 |
|
|
|
5 |
Π |
126 |
126 |
1.86 |
|
|
|
5 |
Π |
126 |
126 |
1.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3494.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3494.6 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.