Vibrational Frequencies calculated at MP4=FULL/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3501 |
3501 |
0.00 |
|
|
|
| 2 |
A1 |
2468 |
2468 |
0.00 |
|
|
|
| 3 |
A1 |
1116 |
1116 |
0.00 |
|
|
|
| 4 |
A1 |
177 |
177 |
0.00 |
|
|
|
| 5 |
E |
3631 |
3631 |
0.00 |
|
|
|
| 5 |
E |
3631 |
3631 |
0.00 |
|
|
|
| 6 |
E |
1675 |
1675 |
0.00 |
|
|
|
| 6 |
E |
1674 |
1674 |
0.00 |
|
|
|
| 7 |
E |
739 |
739 |
0.00 |
|
|
|
| 7 |
E |
739 |
739 |
0.00 |
|
|
|
| 8 |
E |
212 |
212 |
0.00 |
|
|
|
| 8 |
E |
212 |
212 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9887.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9887.5 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.