Molecular Structure Laboratory/Idealized Geometry Database/acetone

Acetone, C3H6O


Symmetry: C2. This symmetry is lower than the idealized C2v that results in a transition state geometries. C2 produces an optimized geometry without imaginary frequencies.
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: March 15, 2010
Contributor: Ilia A. Guzei

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

Note that C2 precedes C1 to allow for convenient H atom assignment in the AFIX part.

FRAG 17
O1  3  0.000000  0.000000  1.410435
C2  1  0.000000  0.000000  0.202570
C1  1  0.054441  1.280662 -0.593303
H1  2  0.819862  1.230022 -1.373792
H2  2 -0.903132  1.438728 -1.101876
H3  2  0.249758  2.127047  0.064488
C3  1 -0.054441 -1.280662 -0.593303
H4  2  0.903132 -1.438728 -1.101876
H5  2 -0.249758 -2.127047  0.064488
H6  2 -0.819862 -1.230022 -1.373792
FEND

Alternatively, without the H atoms the atom order is sequential

FRAG 17
O1  3  0.000000  0.000000  1.410435
C1  1  0.054441  1.280662 -0.593303
C2  1  0.000000  0.000000  0.202570
C3  1 -0.054441 -1.280662 -0.593303
FEND

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

Note that C2 precedes C1 to allow for convenient H atom assignment in the AFIX part.

AFIX 173
O1  3  0.000000  0.000000  1.410435 11.0  0.05
C2  1  0.000000  0.000000  0.202570 11.0  0.05
C1  1  0.054441  1.280662 -0.593303 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
C3  1  0.000000  0.000000  0.000000 11.0  0.05
H4  2  0.000000  0.000000  0.000000 11.0 -1.5
H5  2  0.000000  0.000000  0.000000 11.0 -1.5
H6  2  0.000000  0.000000  0.000000 11.0 -1.5
AFIX 0

Alternatively, without the H atoms the atom order is sequential

AFIX 173
O1  3  0.000000  0.000000  1.410435 11.0  0.05
C1  1  0.054441  1.280662 -0.593303 11.0  0.05
C2  1  0.000000  0.000000  0.202570 11.0  0.05
C3  1  0.000000  0.000000  0.000000 11.0  0.05
AFIX 0

Alternative representation of the geometry with restraints

dfix 1.5107 C1 C2 C2 C3
dfix 1.2054 C2 O1
dang 2.6029 C1 C3

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