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 |
1176 |
1116 |
0.00 |
|
|
|
| 2 |
A1 |
422 |
400 |
0.00 |
|
|
|
| 3 |
A1 |
179 |
170 |
0.00 |
|
|
|
| 4 |
B1 |
24 |
23 |
0.00 |
|
|
|
| 5 |
B2 |
765 |
725 |
161.92 |
|
|
|
| 6 |
B2 |
307 |
291 |
4.41 |
|
|
|
| 7 |
E |
974 |
924 |
367.61 |
|
|
|
| 7 |
E |
974 |
924 |
367.61 |
|
|
|
| 8 |
E |
511 |
485 |
7.32 |
|
|
|
| 8 |
E |
511 |
485 |
7.32 |
|
|
|
| 9 |
E |
98 |
93 |
1.19 |
|
|
|
| 9 |
E |
98 |
93 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3018.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2863.2 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.