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' |
3244 |
3032 |
14.72 |
|
|
|
2 |
A' |
1554 |
1452 |
11.53 |
|
|
|
3 |
A' |
1214 |
1135 |
101.06 |
|
|
|
4 |
A' |
765 |
715 |
22.87 |
|
|
|
5 |
A" |
3403 |
3179 |
20.34 |
|
|
|
6 |
A" |
1219 |
1139 |
8.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5699.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5325.8 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.