Molecular Structure Laboratory/Idealized Geometry Database/adamantane

Adamantane, C10H16


Symmetry: Td
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: October 29, 2008
Contributor: Ilia A. Guzei

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

FRAG 17
C1  1 -2.902257  0.000000 -0.579571
C2  1 -2.184861  1.255895 -0.052869
C3  1 -0.722735  1.258622 -0.534038
C4  1 -0.010062  0.000000 -0.007435
C5  1 -0.722735 -1.258622 -0.534038
C6  1 -0.692159 -1.255895 -2.073000
C7  1 -1.406313  0.000000 -2.604089
C8  1 -2.866958  0.000000 -2.118434
C9  1 -2.184861 -1.255895 -0.052869
C10 1 -0.692159  1.255895 -2.073000
FEND

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

AFIX 173
C1  1 -2.902257  0.000000 -0.579571 11.0 0.05
C2  1 -2.184861  1.255895 -0.052869 11.0 0.05
C3  1 -0.722735  1.258622 -0.534038 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
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
C9  1  0.000000  0.000000  0.000000 11.0 0.05
C1  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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