Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
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' |
3799 |
3799 |
70.77 |
53.78 |
0.26 |
0.42 |
2 |
A' |
1288 |
1288 |
45.24 |
3.02 |
0.56 |
0.72 |
3 |
A' |
747 |
747 |
4.60 |
14.44 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 2917.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2917.2 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.