Vibrational Frequencies calculated at B2PLYP=FULL/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 |
Ag |
701 |
701 |
0.00 |
4.02 |
0.09 |
0.17 |
2 |
Ag |
369 |
369 |
0.00 |
0.37 |
0.42 |
0.59 |
3 |
B1u |
709 |
709 |
239.82 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
595 |
595 |
280.77 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
591 |
591 |
0.00 |
0.55 |
0.75 |
0.86 |
6 |
B3u |
293 |
293 |
192.33 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1629.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1629.2 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.