Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ
| 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 |
2197 |
2121 |
|
|
|
|
| 2 |
Σ |
1780 |
1718 |
|
|
|
|
| 3 |
Σ |
897 |
866 |
|
|
|
|
| 4 |
Π |
564 |
545 |
|
|
|
|
| 4 |
Π |
564 |
545 |
|
|
|
|
| 5 |
Π |
172 |
166 |
|
|
|
|
| 5 |
Π |
172 |
166 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3173.8 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3063.0 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.