Theoretical spectral database of polycyclic aromatic hydrocarbons

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Pentacene (C22H14)

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

Electronic States :

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

Energy
(eV)
-846.984055

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.043788 b
0.003908 c
0.003588

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