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 |
3918 |
3696 |
199.18 |
|
|
|
| 2 |
Σ |
2889 |
2725 |
16.55 |
|
|
|
| 3 |
Σ |
1858 |
1752 |
52.77 |
|
|
|
| 4 |
Π |
763 |
719 |
0.37 |
|
|
|
| 4 |
Π |
763 |
719 |
0.37 |
|
|
|
| 5 |
Π |
524 |
494 |
121.42 |
|
|
|
| 5 |
Π |
524 |
494 |
121.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5619.8 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5300.0 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.