Molecular Structure Laboratory/Idealized Geometry Database/1-methyladamantane1-methyladamantane

1-methyladamantane, C11H18


Symmetry: C3v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: February 25, 2010
Contributor: Ilia A. Guzei

 


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

FRAG 17
C1  1 -0.702905  1.274389 -0.521061
C2  1 -0.683321  1.248340 -2.064752
C3  1 -1.395588 -0.005772 -2.598720
C4  1 -0.682812 -1.262194 -2.069161
C5  1 -0.716306 -1.262343 -0.530995
C6  1 -2.178298 -1.262194 -0.051769
C7  1 -2.892203 -0.005772 -0.579803
C8  1 -2.174227  1.248340 -0.053538
C9  1 -0.006631 -0.003437 -0.004915
C10 1 -2.857067 -0.006572 -2.117933
C11 1  0.005867  2.522119  0.004349
FEND

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

Note that it may be best to take the first 10 atoms if you want to model an adamantane attached to an atom

AFIX 173
C1  1 -0.702905  1.274389 -0.521061 11.0 0.05
C2  1 -0.683321  1.248340 -2.064752 11.0 0.05
C3  1 -1.395588 -0.005772 -2.598720 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
C10 1  0.000000  0.000000  0.000000 11.0 0.05
C11 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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