Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3783 |
3783 |
108.56 |
84.52 |
0.20 |
0.33 |
2 |
A' |
1176 |
1176 |
48.07 |
7.33 |
0.44 |
0.61 |
3 |
A' |
845 |
845 |
72.21 |
15.63 |
0.27 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 2902.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2902.2 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.