Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
2259 |
2133 |
0.00 |
|
|
|
| 2 |
Σg |
864 |
816 |
0.00 |
|
|
|
| 3 |
Σu |
2065 |
1950 |
12.23 |
|
|
|
| 4 |
Πg |
527 |
498 |
0.00 |
|
|
|
| 4 |
Πg |
527 |
498 |
0.00 |
|
|
|
| 5 |
Πu |
244 |
230 |
20.89 |
|
|
|
| 5 |
Πu |
244 |
230 |
20.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3364.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3177.8 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.