Vibrational Frequencies calculated at MP2=FULL/6-311G*
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 |
691 |
655 |
69.90 |
|
|
|
2 |
A |
588 |
557 |
3.21 |
|
|
|
3 |
A |
281 |
266 |
1.42 |
|
|
|
4 |
A |
185 |
176 |
4.32 |
|
|
|
5 |
B |
663 |
628 |
176.16 |
|
|
|
6 |
B |
317 |
300 |
17.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1362.6 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1290.5 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.