Vibrational Frequencies calculated at MP2/6-31G*
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' |
3220 |
3036 |
13.50 |
|
|
|
2 |
A' |
1545 |
1457 |
9.87 |
|
|
|
3 |
A' |
1206 |
1137 |
102.51 |
|
|
|
4 |
A' |
771 |
727 |
25.77 |
|
|
|
5 |
A" |
3374 |
3182 |
19.81 |
|
|
|
6 |
A" |
1213 |
1144 |
7.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5663.6 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5340.8 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.