Vibrational Frequencies calculated at CCD/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 |
2905 |
2740 |
11.68 |
|
|
|
| 2 |
Σ |
1900 |
1792 |
74.08 |
|
|
|
| 3 |
Π |
797 |
752 |
15.29 |
|
|
|
| 3 |
Π |
797 |
752 |
15.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3199.3 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3017.3 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.