Theoretical spectral database of polycyclic aromatic hydrocarbons

Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/

Benzo[g,h,i]perylene+ (C22H12+)

Molecular Formula	C22H12+
Mass	276.093900 u.
InChIKey	OMWBPESENLZPNS-UHFFFAOYSA-N
InChI	1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C22H12+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-845.592869

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.014773 b
0.011127 c
0.006347

Task: FREQUENCIES C22H12+/1 DFT+D/B3LYP/D95V**