Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
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' |
2709 |
2709 |
73.48 |
190.65 |
0.40 |
0.58 |
2 |
A' |
1901 |
1901 |
74.20 |
17.35 |
0.44 |
0.61 |
3 |
A' |
1116 |
1116 |
39.07 |
4.15 |
0.51 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 2863.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2863.5 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.