Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3946 |
3704 |
180.22 |
|
|
|
| 2 |
Σ |
2954 |
2773 |
15.69 |
|
|
|
| 3 |
Σ |
1902 |
1785 |
37.27 |
|
|
|
| 4 |
Π |
745 |
699 |
3.54 |
|
|
|
| 4 |
Π |
745 |
699 |
3.54 |
|
|
|
| 5 |
Π |
545 |
512 |
134.48 |
|
|
|
| 5 |
Π |
545 |
512 |
134.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5690.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5341.4 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.