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 |
A1' |
666 |
666 |
0.00 |
10.36 |
0.04 |
0.09 |
2 |
A2" |
201 |
201 |
56.55 |
0.00 |
0.75 |
0.86 |
3 |
E' |
758 |
758 |
75.69 |
1.33 |
0.75 |
0.86 |
3 |
E' |
758 |
758 |
75.69 |
1.33 |
0.75 |
0.86 |
4 |
E' |
184 |
184 |
29.99 |
0.76 |
0.75 |
0.86 |
4 |
E' |
184 |
184 |
29.99 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1375.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1375.5 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.