Vibrational Frequencies calculated at MP4=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 |
A1' |
660 |
634 |
|
|
|
|
2 |
A2" |
204 |
196 |
|
|
|
|
3 |
E' |
752 |
723 |
|
|
|
|
3 |
E' |
752 |
723 |
|
|
|
|
4 |
E' |
186 |
179 |
|
|
|
|
4 |
E' |
186 |
179 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1369.8 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 1317.1 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.