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 |
A' |
3754 |
3754 |
81.19 |
84.32 |
0.30 |
0.46 |
2 |
A' |
1227 |
1227 |
53.97 |
7.62 |
0.68 |
0.81 |
3 |
A' |
825 |
825 |
50.03 |
20.86 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2903.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.1 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.