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 |
2074 |
2074 |
380.55 |
84.03 |
0.17 |
0.28 |
2 |
Σ |
545 |
545 |
182.17 |
18.06 |
0.72 |
0.84 |
3 |
Π |
106 |
106 |
1.60 |
7.72 |
0.75 |
0.86 |
3 |
Π |
106 |
106 |
1.60 |
7.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1414.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1414.9 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.