Vibrational Frequencies calculated at MP4/6-31G*
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 |
3880 |
3791 |
|
|
|
|
2 |
Σ |
2917 |
2850 |
|
|
|
|
3 |
Σ |
1790 |
1749 |
|
|
|
|
4 |
Π |
710 |
693 |
|
|
|
|
4 |
Π |
710 |
693 |
|
|
|
|
5 |
Π |
475 |
464 |
|
|
|
|
5 |
Π |
475 |
464 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5478.9 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 5352.3 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.