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 |
A1 |
2213 |
2096 |
60.89 |
|
|
|
2 |
A1 |
962 |
911 |
19.43 |
|
|
|
3 |
E |
2232 |
2114 |
101.08 |
|
|
|
3 |
E |
2232 |
2114 |
101.08 |
|
|
|
4 |
E |
1059 |
1003 |
9.77 |
|
|
|
4 |
E |
1059 |
1003 |
9.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4878.2 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4620.2 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.