Molecular Structure Laboratory/Idealized Geometry Database/pyrene

Pyrene, C16H10



Symmetry: D2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: March 22, 2010
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
C1   1 -2.830028 -1.209088 0.000000
C2   1 -3.520007  0.000000 0.000000
C3   1 -2.830028  1.209088 0.000000
C3a  1 -1.427766  1.234552 0.000000
C4   1 -0.679679  2.461024 0.000000
C5   1  0.679679  2.461024 0.000000
C5a  1  1.427766  1.234552 0.000000
C6   1  2.830028  1.209088 0.000000
C7   1  3.520007  0.000000 0.000000
C8   1  2.830028 -1.209088 0.000000
C8a  1  1.427766 -1.234552 0.000000
C9   1  0.679679 -2.461024 0.000000
C10  1 -0.679679 -2.461024 0.000000
C10a 1 -1.427766 -1.234552 0.000000
C10b 1 -0.712711  0.000000 0.000000
C10c 1  0.712711  0.000000 0.000000
FEND  

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 173
C1   1 -2.830028 -1.209088 0.000000 11.0 0.05
C2   1 -3.520007  0.000000 0.000000 11.0 0.05
C3   1 -2.830028  1.209088 0.000000 11.0 0.05
C3a  1  0.000000  0.000000 0.000000 11.0 0.05
C4   1  0.000000  0.000000 0.000000 11.0 0.05
C5   1  0.000000  0.000000 0.000000 11.0 0.05
C5a  1  0.000000  0.000000 0.000000 11.0 0.05
C6   1  0.000000  0.000000 0.000000 11.0 0.05
C7   1  0.000000  0.000000 0.000000 11.0 0.05
C8   1  0.000000  0.000000 0.000000 11.0 0.05
C8a  1  0.000000  0.000000 0.000000 11.0 0.05
C9   1  0.000000  0.000000 0.000000 11.0 0.05
C10  1  0.000000  0.000000 0.000000 11.0 0.05
C10a 1  0.000000  0.000000 0.000000 11.0 0.05
C10b 1  0.000000  0.000000 0.000000 11.0 0.05
C10c 1  0.000000  0.000000 0.000000 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

N/A

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