Vibrational Frequencies calculated at MP2=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 |
A' |
1651 |
1569 |
190.94 |
|
|
|
| 2 |
A' |
874 |
830 |
3.04 |
|
|
|
| 3 |
A' |
626 |
594 |
20.12 |
|
|
|
| 4 |
A' |
424 |
403 |
33.68 |
|
|
|
| 5 |
A' |
230 |
218 |
0.51 |
|
|
|
| 6 |
A" |
241 |
229 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2022.7 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1921.7 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.