Theoretical spectral database of polycyclic aromatic hydrocarbons

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

Molecular Formula	C22H12
Mass	276.093900 u.
InChIKey	GYFAGKUZYNFMBN-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
Related Molecules

Electronic States :

Task: OPTIMIZE C22H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-845.839412

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.014868 b
0.011038 c
0.006335

Task: FREQUENCIES C22H12/0 DFT+D/B3LYP/D95V**