Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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 |
706 |
706 |
0.00 |
4.51 |
0.05 |
0.09 |
2 |
Ag |
370 |
370 |
0.00 |
0.11 |
0.06 |
0.11 |
3 |
B1u |
704 |
704 |
233.46 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
585 |
585 |
279.89 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
579 |
579 |
0.00 |
1.28 |
0.75 |
0.86 |
6 |
B3u |
298 |
298 |
186.97 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1620.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1620.6 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.