Theoretical spectral database of polycyclic aromatic hydrocarbons

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

Dibenzo[bc,ef]coronene (C30H14)

Molecular Formula	C30H14
Mass	374.109550 u.
InChIKey	YVVKYYLDAVMMPF-UHFFFAOYSA-N
InChI	1S/C30H14/c1-3-17-13-19-11-9-15-7-8-16-10-12-20-14-18-4-2-6-22-21(5-1)23(17)29-27(19)25(15)26(16)28(20)30(29)24(18)22/h1-14H
Related Molecules

Electronic States :

Task: OPTIMIZE C30H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1152.013882

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007889 b
0.006045 c
0.003423

Task: FREQUENCIES C30H14/0 DFT+D/B3LYP/D95V**