Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G
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 |
2865 |
2865 |
0.00 |
|
|
|
2 |
Σg |
1272 |
1272 |
0.00 |
|
|
|
3 |
Σu |
2822 |
2822 |
35.41 |
|
|
|
4 |
Πg |
521 |
521 |
0.00 |
|
|
|
4 |
Πg |
521 |
521 |
0.00 |
|
|
|
5 |
Πu |
616 |
616 |
2.08 |
|
|
|
5 |
Πu |
616 |
616 |
2.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4616.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4616.5 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.