Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[b,def]chrysene (C24H14)

Molecular Formula	C24H14
Mass	302.109550 u.
InChIKey	RXUSYFJGDZFVND-UHFFFAOYSA-N
InChI	1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H
Related Molecules

Electronic States :

Task: OPTIMIZE C24H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-923.256074

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.024997 b
0.004711 c
0.003964

Task: FREQUENCIES C24H14/0 DFT+D/B3LYP/D95V**