Theoretical spectral database of polycyclic aromatic hydrocarbons

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Biphenylene (C12H8)

Molecular Formula	C12H8
Mass	152.062600 u.
InChIKey	IFVTZJHWGZSXFD-UHFFFAOYSA-N
InChI	1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H
Related Molecules

Electronic States :

Task: OPTIMIZE C12H8/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.122582

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.093034 b
0.022214 c
0.017932

Task: FREQUENCIES C12H8/0 DFT+D/B3LYP/D95V**