Vibrational Frequencies calculated at B2PLYP=FULL/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 |
Σ |
2329 |
2329 |
1305.54 |
|
|
|
2 |
Σ |
1937 |
1937 |
21.02 |
|
|
|
3 |
Σ |
953 |
953 |
1.29 |
|
|
|
4 |
Π |
607 |
607 |
28.53 |
|
|
|
4 |
Π |
607 |
607 |
28.53 |
|
|
|
5 |
Π |
158 |
158 |
4.77 |
|
|
|
5 |
Π |
158 |
158 |
4.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3374.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3374.2 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.