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 |
Ag |
718 |
681 |
0.00 |
5.61 |
0.06 |
0.11 |
2 |
Ag |
377 |
357 |
0.00 |
0.21 |
0.42 |
0.59 |
3 |
B1u |
722 |
685 |
221.62 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
597 |
567 |
293.76 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
597 |
567 |
0.00 |
0.84 |
0.75 |
0.86 |
6 |
B3u |
296 |
281 |
183.46 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1653.6 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1568.2 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.