Vibrational Frequencies calculated at MP2=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 |
A' |
3753 |
3555 |
154.67 |
|
|
|
2 |
A' |
2374 |
2249 |
559.74 |
|
|
|
3 |
A' |
1314 |
1244 |
0.23 |
|
|
|
4 |
A' |
791 |
749 |
260.09 |
|
|
|
5 |
A' |
576 |
546 |
94.62 |
|
|
|
6 |
A" |
635 |
602 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4721.9 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4472.1 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.