Vibrational Frequencies calculated at MP4=FULL/aug-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 |
Ag |
796 |
772 |
|
|
|
|
| 2 |
Ag |
599 |
580 |
|
|
|
|
| 3 |
B1u |
657 |
637 |
|
|
|
|
| 4 |
B2u |
721 |
698 |
|
|
|
|
| 5 |
B3g |
850 |
824 |
|
|
|
|
| 6 |
B3u |
449 |
435 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2035.1 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 1972.6 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.