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 |
Σ |
2247 |
2072 |
320.37 |
|
|
|
| 2 |
Σ |
486 |
448 |
91.25 |
|
|
|
| 3 |
Π |
131 |
121 |
0.56 |
|
|
|
| 3 |
Π |
131 |
121 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1497.8 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1380.7 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.