Theoretical spectral database of polycyclic aromatic hydrocarbons

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Hexacene (C26H16)

Molecular Formula	C26H16
Mass	328.125201 u.
InChIKey	QSQIGGCOCHABAP-UHFFFAOYSA-N
InChI	1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H
Related Molecules

Electronic States :

Task: OPTIMIZE C26H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1000.652077

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.036732 b
0.002375 c
0.002231

Task: FREQUENCIES C26H16/0 DFT+D/B3LYP/D95V**