Molecular Structure Laboratory/Idealized Geometry Database/heptane

Heptane, C7H16



Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbepbe/6-311++G(3df,3pd)
Date: November 9, 2009
Contributor: Ilia A. Guzei

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

FRAG 17
C1  1  0.013119 -0.022627  0.059882
C2  1 -0.702705  1.212023 -0.489331
C3  1 -0.731936  1.262441 -2.018958
C4  1 -1.445755  2.493635 -2.581811
C5  1 -1.473983  2.542321 -4.111194
C6  1 -2.187583  3.773136 -4.676015
C7  1 -2.208691  3.809544 -6.204619
FEND

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

AFIX 173
C1  1  0.013119 -0.022627  0.059882 11.0 0.05
C2  1 -0.702705  1.212023 -0.489331 11.0 0.05
C3  1 -0.731936  1.262441 -2.018958 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
AFIX 0

Alternative representation of the geometry with restraints

N/A

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