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 |
A1 |
450 |
450 |
1.91 |
|
|
|
| 2 |
A1 |
235 |
235 |
0.32 |
|
|
|
| 3 |
E |
664 |
664 |
11.33 |
|
|
|
| 3 |
E |
664 |
664 |
11.33 |
|
|
|
| 4 |
E |
165 |
165 |
0.09 |
|
|
|
| 4 |
E |
165 |
165 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1170.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1170.9 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.