Vibrational Frequencies calculated at MP2=FULL/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2236 |
2120 |
0.00 |
|
|
|
| 2 |
Σg |
838 |
795 |
0.00 |
|
|
|
| 3 |
Σu |
1996 |
1892 |
13.73 |
|
|
|
| 4 |
Πg |
730 |
692 |
0.00 |
|
|
|
| 4 |
Πg |
730 |
692 |
0.00 |
|
|
|
| 5 |
Πu |
298 |
283 |
11.15 |
|
|
|
| 5 |
Πu |
298 |
283 |
11.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3563.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3378.0 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.