Vibrational Frequencies calculated at MP4=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 |
Σg |
2265 |
2178 |
|
|
|
|
| 2 |
Σg |
854 |
821 |
|
|
|
|
| 3 |
Σu |
2073 |
1993 |
|
|
|
|
| 4 |
Πg |
535 |
515 |
|
|
|
|
| 4 |
Πg |
535 |
515 |
|
|
|
|
| 5 |
Πu |
237 |
228 |
|
|
|
|
| 5 |
Πu |
237 |
228 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3367.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3238.4 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.