Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
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' |
868 |
827 |
17.47 |
18.86 |
0.68 |
0.81 |
2 |
A' |
472 |
449 |
3.70 |
27.58 |
0.35 |
0.52 |
3 |
A' |
268 |
255 |
5.76 |
12.09 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 803.8 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 765.2 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.