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' |
3062 |
2861 |
39.36 |
|
|
|
2 |
A' |
1799 |
1681 |
201.18 |
|
|
|
3 |
A' |
1395 |
1303 |
8.23 |
|
|
|
4 |
A' |
1073 |
1003 |
79.88 |
|
|
|
5 |
A' |
503 |
470 |
38.13 |
|
|
|
6 |
A" |
1025 |
958 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4428.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4137.8 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.