Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[cd,lm]perylene (C26H14)

Molecular Formula	C26H14
Mass	326.109550 u.
InChIKey	WCXXBFNWCCIYQO-UHFFFAOYSA-N
InChI	1S/C26H14/c1-3-15-7-11-19-21-13-9-17-5-2-6-18-10-14-22(26(21)24(17)18)20-12-8-16(4-1)23(15)25(19)20/h1-14H
Related Molecules

Electronic States :

Task: OPTIMIZE C26H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-999.512193

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.018508 b
0.004665 c
0.003726

Task: FREQUENCIES C26H14/0 DFT+D/B3LYP/D95V**