Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
| 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 |
2308 |
2308 |
985.54 |
|
|
|
| 2 |
Σ |
1885 |
1885 |
4.77 |
|
|
|
| 3 |
Σ |
945 |
945 |
1.30 |
|
|
|
| 4 |
Π |
723 |
723 |
31.17 |
|
|
|
| 4 |
Π |
723 |
723 |
31.17 |
|
|
|
| 5 |
Π |
185 |
185 |
3.24 |
|
|
|
| 5 |
Π |
185 |
185 |
3.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3477.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3477.5 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.