Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
| 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 |
850 |
813 |
0.00 |
|
|
|
| 2 |
Ag |
621 |
594 |
0.00 |
|
|
|
| 3 |
B1u |
789 |
755 |
17.56 |
|
|
|
| 4 |
B2u |
793 |
758 |
6.54 |
|
|
|
| 5 |
B3g |
887 |
849 |
0.00 |
|
|
|
| 6 |
B3u |
474 |
454 |
16.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2207.2 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2111.0 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.