Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2702 |
2702 |
79.41 |
195.81 |
0.37 |
0.54 |
2 |
A' |
1895 |
1895 |
73.55 |
16.89 |
0.49 |
0.66 |
3 |
A' |
1120 |
1120 |
35.32 |
9.21 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2858.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2858.0 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.