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 |
865 |
820 |
131.25 |
|
|
|
| 2 |
A1 |
546 |
517 |
2.68 |
|
|
|
| 3 |
A1 |
512 |
485 |
29.79 |
|
|
|
| 4 |
A1 |
214 |
202 |
1.18 |
|
|
|
| 5 |
A2 |
448 |
424 |
0.00 |
|
|
|
| 6 |
B1 |
840 |
795 |
182.22 |
|
|
|
| 7 |
B1 |
339 |
321 |
15.11 |
|
|
|
| 8 |
B2 |
738 |
699 |
607.06 |
|
|
|
| 9 |
B2 |
513 |
486 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2507.6 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2375.0 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.