Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
| 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 |
2325 |
2325 |
611.01 |
|
|
|
| 2 |
Σ |
1904 |
1904 |
147.87 |
|
|
|
| 3 |
Σ |
943 |
943 |
0.00 |
|
|
|
| 4 |
Π |
569 |
569 |
13.89 |
|
|
|
| 4 |
Π |
569 |
569 |
13.89 |
|
|
|
| 5 |
Π |
196 |
196 |
3.98 |
|
|
|
| 5 |
Π |
196 |
196 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3350.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3350.4 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.