Theoretical spectral database of polycyclic aromatic hydrocarbons

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

Chrysene (C18H12)

Molecular Formula	C18H12
Mass	228.093900 u.
InChIKey	WDECIBYCCFPHNR-UHFFFAOYSA-N
InChI	1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
Related Molecules

Electronic States :

Task: OPTIMIZE C18H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.333372

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.041727 b
0.008756 c
0.007237

Task: FREQUENCIES C18H12/0 DFT+D/B3LYP/D95V**