Vibrational Frequencies calculated at MP2=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3228 |
3031 |
18.41 |
|
|
|
2 |
A' |
1855 |
1742 |
259.28 |
|
|
|
3 |
A' |
1398 |
1313 |
0.91 |
|
|
|
4 |
A' |
1056 |
992 |
290.81 |
|
|
|
5 |
A' |
645 |
606 |
21.43 |
|
|
|
6 |
A" |
1033 |
970 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4606.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4326.6 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.