Vibrational Frequencies calculated at CISD/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 |
3570 |
3291 |
2.62 |
|
|
|
2 |
A1 |
1067 |
984 |
156.78 |
|
|
|
3 |
E |
3694 |
3405 |
4.85 |
|
|
|
3 |
E |
3694 |
3405 |
4.85 |
|
|
|
4 |
E |
1704 |
1571 |
17.34 |
|
|
|
4 |
E |
1704 |
1571 |
17.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7716.7 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 7113.3 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.