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' |
3794 |
3606 |
67.87 |
|
|
|
2 |
A' |
1695 |
1611 |
75.87 |
|
|
|
3 |
A' |
1338 |
1271 |
211.65 |
|
|
|
4 |
A' |
867 |
824 |
180.78 |
|
|
|
5 |
A' |
645 |
613 |
118.52 |
|
|
|
6 |
A" |
618 |
587 |
130.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4478.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4256.0 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.