Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
810 |
765 |
237.64 |
|
|
|
| 2 |
A' |
743 |
702 |
109.90 |
|
|
|
| 3 |
A' |
414 |
391 |
5.35 |
|
|
|
| 4 |
A' |
333 |
315 |
8.46 |
|
|
|
| 5 |
A" |
725 |
684 |
125.88 |
|
|
|
| 6 |
A" |
271 |
256 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1647.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1556.3 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.