Vibrational Frequencies calculated at MP2/6-311G**
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' |
3481 |
3308 |
0.44 |
|
|
|
2 |
A' |
1631 |
1550 |
27.13 |
|
|
|
3 |
A' |
1294 |
1230 |
72.92 |
|
|
|
4 |
A' |
1000 |
951 |
20.25 |
|
|
|
5 |
A" |
3583 |
3404 |
0.33 |
|
|
|
6 |
A" |
1360 |
1292 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6174.5 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5867.1 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.