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' |
3241 |
3028 |
19.48 |
|
|
|
2 |
A' |
1350 |
1262 |
117.48 |
|
|
|
3 |
A' |
1148 |
1072 |
246.23 |
|
|
|
4 |
A' |
729 |
682 |
118.79 |
|
|
|
5 |
A' |
576 |
538 |
7.52 |
|
|
|
6 |
A' |
322 |
301 |
0.19 |
|
|
|
7 |
A" |
1424 |
1331 |
28.57 |
|
|
|
8 |
A" |
1200 |
1121 |
183.42 |
|
|
|
9 |
A" |
319 |
298 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5154.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4816.3 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.