Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[a,j]anthracene (C22H14)

Molecular Formula	C22H14
Mass	278.109550 u.
InChIKey	KLIHYVJAYWCEDM-UHFFFAOYSA-N
InChI	1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H
Related Molecules

Electronic States :

Task: OPTIMIZE C22H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-847.011700

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.022039 b
0.005650 c
0.004497

Task: FREQUENCIES C22H14/0 DFT+D/B3LYP/D95V**