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' |
674 |
641 |
117.42 |
|
|
|
2 |
A' |
568 |
539 |
193.59 |
|
|
|
3 |
A' |
282 |
268 |
11.82 |
|
|
|
4 |
A' |
220 |
209 |
5.67 |
|
|
|
5 |
A" |
539 |
512 |
79.24 |
|
|
|
6 |
A" |
196 |
186 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1239.2 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1177.4 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.