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 |
Σ |
3909 |
3683 |
192.82 |
|
|
|
| 2 |
Σ |
2966 |
2794 |
8.64 |
|
|
|
| 3 |
Σ |
1834 |
1728 |
15.35 |
|
|
|
| 4 |
Π |
745 |
702 |
3.37 |
|
|
|
| 4 |
Π |
745 |
702 |
3.37 |
|
|
|
| 5 |
Π |
528 |
497 |
127.51 |
|
|
|
| 5 |
Π |
528 |
497 |
127.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5626.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5301.4 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.