Vibrational Frequencies calculated at MP3=FULL/6-31+G**
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 |
762 |
710 |
95.47 |
|
|
|
2 |
A |
588 |
548 |
1.87 |
|
|
|
3 |
A |
281 |
261 |
0.83 |
|
|
|
4 |
A |
181 |
169 |
3.59 |
|
|
|
5 |
B |
734 |
684 |
193.60 |
|
|
|
6 |
B |
323 |
300 |
18.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1434.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1336.1 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.