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 |
Ag |
809 |
778 |
|
|
|
|
2 |
Ag |
597 |
574 |
|
|
|
|
3 |
B1u |
643 |
618 |
|
|
|
|
4 |
B2u |
709 |
682 |
|
|
|
|
5 |
B3g |
865 |
832 |
|
|
|
|
6 |
B3u |
438 |
421 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2030.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1952.4 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.