Vibrational Frequencies calculated at CISD/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 |
A1 |
3548 |
3548 |
0.51 |
|
|
|
2 |
A1 |
1145 |
1145 |
162.89 |
|
|
|
3 |
E |
3672 |
3672 |
0.03 |
|
|
|
3 |
E |
3672 |
3672 |
0.03 |
|
|
|
4 |
E |
1700 |
1700 |
15.81 |
|
|
|
4 |
E |
1700 |
1700 |
15.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7717.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7717.8 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.