Theoretical spectral database of polycyclic aromatic hydrocarbons

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Pentarylene (C50H24)

Molecular Formula	C50H24
Mass	624.187801 u.
InChIKey	ZVWWEJWJRMBHJF-UHFFFAOYSA-N
InChI	1S/C50H24/c1-5-25-6-2-10-28-32-14-18-36-40-22-24-42-38-20-16-34-30-12-4-8-26-7-3-11-29(44(26)30)33-15-19-37(48(38)46(33)34)41-23-21-39(49(40)50(41)42)35-17-13-31(45(32)47(35)36)27(9-1)43(25)28/h1-24H
Related Molecules

Electronic States :

Task: OPTIMIZE C50H24/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1920.387594

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.008344 b
0.000688 c
0.000635

Task: FREQUENCIES C50H24/0 DFT+D/B3LYP/D95V**