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 |
A1 |
905 |
855 |
118.08 |
|
|
|
| 2 |
A1 |
482 |
455 |
25.41 |
|
|
|
| 3 |
E |
890 |
840 |
158.29 |
|
|
|
| 3 |
E |
890 |
840 |
158.29 |
|
|
|
| 4 |
E |
340 |
321 |
3.96 |
|
|
|
| 4 |
E |
340 |
321 |
3.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1922.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1815.9 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.