Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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 |
803 |
757 |
0.00 |
|
|
|
| 2 |
E |
261 |
246 |
0.00 |
|
|
|
| 2 |
E |
261 |
246 |
0.00 |
|
|
|
| 3 |
T2 |
1066 |
1005 |
218.45 |
|
|
|
| 3 |
T2 |
1066 |
1005 |
218.45 |
|
|
|
| 3 |
T2 |
1066 |
1005 |
218.45 |
|
|
|
| 4 |
T2 |
385 |
363 |
52.87 |
|
|
|
| 4 |
T2 |
385 |
363 |
52.87 |
|
|
|
| 4 |
T2 |
385 |
363 |
52.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2839.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2675.7 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.