Molecular Structure Laboratory/Idealized Geometry Database/acetonitrile

Acetonitrile, C2H3N


Symmetry: C3v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: June 21, 2009
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented with H atoms

FRAG 17
N1  3  0.000000  0.000000  1.439011
C1  1  0.000000  0.000000  0.276653
C2  1  0.000000  0.000000 -1.176783
H1  2  0.000000  1.029688 -1.557433
H2  2 -0.891736 -0.514844 -1.557433
H3  2  0.891736 -0.514844 -1.557433
FEND

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

AFIX 173
N1  3 0.000000  0.000000  1.439011 11.0  0.05
C1  1 0.000000  0.000000  0.276653 11.0  0.05
C2  1 0.000000  0.000000 -1.176783 11.0  0.05
H1  2 0.000000  0.000000  0.000000 11.0 -1.5
H2  2 0.000000  0.000000  0.000000 11.0 -1.5
H3  2 0.000000  0.000000  0.000000 11.0 -1.5
AFIX 0

Alternative representation of the geometry with restraints

N/A

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