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 |
A1 |
1796 |
1733 |
|
|
|
|
| 2 |
A1 |
865 |
835 |
|
|
|
|
| 3 |
A1 |
797 |
769 |
|
|
|
|
| 4 |
A1 |
531 |
513 |
|
|
|
|
| 5 |
B1 |
784 |
757 |
|
|
|
|
| 6 |
B1 |
165 |
159 |
|
|
|
|
| 7 |
B2 |
965 |
932 |
|
|
|
|
| 8 |
B2 |
666 |
643 |
|
|
|
|
| 9 |
B2 |
493 |
476 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3531.4 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3408.1 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.