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 |
3481 |
3288 |
13.59 |
|
|
|
| 2 |
A1 |
1354 |
1279 |
32.57 |
|
|
|
| 3 |
A1 |
654 |
618 |
3.08 |
|
|
|
| 4 |
E |
3606 |
3406 |
82.03 |
|
|
|
| 4 |
E |
3606 |
3406 |
82.03 |
|
|
|
| 5 |
E |
1672 |
1579 |
33.25 |
|
|
|
| 5 |
E |
1672 |
1579 |
33.25 |
|
|
|
| 6 |
E |
873 |
825 |
27.41 |
|
|
|
| 6 |
E |
873 |
825 |
27.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8895.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8401.6 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.