Vibrational Frequencies calculated at MP4=FULL/cc-pVTZ
| 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 |
3907 |
3762 |
|
|
|
|
| 2 |
Σ |
2862 |
2756 |
|
|
|
|
| 3 |
Σ |
1787 |
1720 |
|
|
|
|
| 4 |
Π |
714 |
687 |
|
|
|
|
| 4 |
Π |
714 |
687 |
|
|
|
|
| 5 |
Π |
535 |
515 |
|
|
|
|
| 5 |
Π |
535 |
515 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5525.8 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5320.7 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.