Molecular Structure Laboratory/Idealized Geometry Database/pentane

Pentane, C5H12



Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbepbe/6-311+G(d)
Date: March 12, 2009
Contributor: Ilia A. Guzei

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

FRAG 17
C1  1 0.000000  2.559464  0.324526
C2  1 0.000000  1.284592 -0.523421
C3  1 0.000000  0.000000  0.313412
C4  1 0.000000 -1.284592 -0.523421
C5  1 0.000000 -2.559464  0.324526
FEND

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

AFIX 173
C1  1 0.000000  2.559464  0.324526 11.0 0.05
C2  1 0.000000  1.284592 -0.523421 11.0 0.05
C3  1 0.000000  0.000000  0.313412 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
AFIX 0

Alternative representation of the geometry with restraints

N/A

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