Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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 |
324 |
324 |
0.88 |
15.94 |
0.05 |
0.10 |
2 |
A1 |
242 |
242 |
0.77 |
0.77 |
0.27 |
0.42 |
3 |
E |
779 |
779 |
131.38 |
1.02 |
0.75 |
0.86 |
3 |
E |
779 |
779 |
131.38 |
1.02 |
0.75 |
0.86 |
4 |
E |
161 |
161 |
0.00 |
2.58 |
0.75 |
0.86 |
4 |
E |
161 |
161 |
0.00 |
2.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1222.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1222.7 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.