Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2851 |
2851 |
0.00 |
|
|
|
2 |
Σg |
1270 |
1270 |
0.00 |
|
|
|
3 |
Σu |
2811 |
2811 |
25.00 |
|
|
|
4 |
Πg |
577 |
577 |
0.00 |
|
|
|
4 |
Πg |
577 |
577 |
0.00 |
|
|
|
5 |
Πu |
625 |
625 |
0.52 |
|
|
|
5 |
Πu |
625 |
625 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4667.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4667.6 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.