Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2333 |
2333 |
50.69 |
|
|
|
2 |
A1 |
987 |
987 |
280.55 |
|
|
|
3 |
A1 |
566 |
566 |
70.89 |
|
|
|
4 |
E |
2346 |
2346 |
94.22 |
|
|
|
4 |
E |
2346 |
2346 |
94.22 |
|
|
|
5 |
E |
991 |
991 |
62.65 |
|
|
|
5 |
E |
991 |
991 |
62.65 |
|
|
|
6 |
E |
684 |
684 |
27.35 |
|
|
|
6 |
E |
684 |
684 |
27.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5964.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5964.1 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.