Molecular Structure Laboratory/Idealized Geometry Database/naphthalene

Naphthalene, C10H8



Symmetry: D2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: April 10, 2010
Contributor: Ilia A. Guzei

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

FRAG 17
C1  1 0.000000  1.400530  1.243880
C2  1 0.000000  0.707569  2.430888
C3  1 0.000000 -0.707569  2.430888
C4  1 0.000000 -1.400530  1.243880
C4a 1 0.000000 -0.715982  0.000000
C5  1 0.000000 -1.400530 -1.243880
C6  1 0.000000 -0.707569 -2.430888
C7  1 0.000000  0.707569 -2.430888
C8  1 0.000000  1.400530 -1.243880
C8a 1 0.000000  0.715982  0.000000
FEND  

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

AFIX 173
C1  1 0.000000  1.400530  1.243880 11.0 0.05
C2  1 0.000000  0.707569  2.430888 11.0 0.05
C3  1 0.000000 -0.707569  2.430888 11.0 0.05
C4  1 0.000000  0.000000  0.000000 11.0 0.05
C4a 1 0.000000  0.000000  0.000000 11.0 0.05
C5  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
AFIX 0

Alternative representation of the geometry with restraints

N/A

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