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' |
3606 |
3415 |
16.33 |
|
|
|
| 2 |
A' |
1647 |
1560 |
134.12 |
|
|
|
| 3 |
A' |
1384 |
1311 |
5.91 |
|
|
|
| 4 |
A' |
961 |
910 |
340.32 |
|
|
|
| 5 |
A' |
674 |
638 |
18.03 |
|
|
|
| 6 |
A" |
752 |
712 |
132.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4511.8 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4273.1 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.