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 |
Σ |
2424 |
2243 |
2089.61 |
|
|
|
| 2 |
Σ |
2067 |
1912 |
92.08 |
|
|
|
| 3 |
Σ |
997 |
922 |
0.27 |
|
|
|
| 4 |
Π |
647 |
599 |
50.39 |
|
|
|
| 4 |
Π |
647 |
599 |
50.39 |
|
|
|
| 5 |
Π |
134 |
124 |
1.42 |
|
|
|
| 5 |
Π |
134 |
124 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3525.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3261.9 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.