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 |
1934 |
1835 |
380.10 |
|
|
|
2 |
A1 |
1104 |
1047 |
123.84 |
|
|
|
3 |
A1 |
864 |
820 |
166.70 |
|
|
|
4 |
A1 |
736 |
698 |
84.33 |
|
|
|
5 |
B1 |
788 |
747 |
31.06 |
|
|
|
6 |
B1 |
294 |
279 |
80.09 |
|
|
|
7 |
B2 |
1211 |
1148 |
390.07 |
|
|
|
8 |
B2 |
714 |
678 |
84.25 |
|
|
|
9 |
B2 |
579 |
549 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4111.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3900.4 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.