Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
1175 |
1175 |
265.62 |
0.86 |
0.54 |
0.70 |
2 |
A' |
615 |
615 |
15.07 |
15.76 |
0.09 |
0.16 |
3 |
A' |
467 |
467 |
0.95 |
2.86 |
0.61 |
0.76 |
4 |
A' |
290 |
290 |
0.01 |
6.22 |
0.64 |
0.78 |
5 |
A" |
911 |
911 |
346.80 |
2.35 |
0.75 |
0.86 |
6 |
A" |
387 |
387 |
0.14 |
3.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1922.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1922.2 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.