Molecular Structure Laboratory/Idealized Geometry Database/toluene

Toluene, C7H8


Symmetry: Cs
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: April 10, 2009
Contributor: Ilia A. Guzei
toluene

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

FRAG 17
C1  1  1.198402 -0.033739  3.629224
C2  1  1.201835 -0.000101  2.122450
C3  1  0.001012 -0.000301  1.398484
C4  1  0.000813 -0.000261  0.002140
C5  1  1.208427  0.001721 -0.699221
C6  1  2.412741  0.006115  0.007778
C7  1  2.406015  0.006056  1.404106
FEND

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

AFIX 173
C1  1  1.198402 -0.033739  3.629224 11.0 0.05
C2  1  1.201835 -0.000101  2.122450 11.0 0.05
C3  1  0.001012 -0.000301  1.398484 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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