Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
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' |
1109 |
1052 |
89.36 |
16.14 |
0.47 |
0.64 |
2 |
A' |
651 |
618 |
31.81 |
20.79 |
0.25 |
0.40 |
3 |
A' |
367 |
348 |
10.62 |
8.88 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1063.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1008.5 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.