Molecular Structure Laboratory/Idealized Geometry Database/trifluoroacetate

Trifluoroacetate, [C2F3O2]-



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: April 9, 2010
Contributor: Ilia A. Guzei

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

FRAG 17
C1 1 -0.000016  0.001091  0.002584
C2 1 -0.000010  0.000682  1.580905
O1 3  1.134495 -0.000131  2.073783
O2 3 -1.133990 -0.033841  2.073783
F1 4  1.066642  0.620594 -0.547618
F2 4  0.018846 -1.268196 -0.486016
F3 4 -1.084611  0.588626 -0.547618
FEND

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

AFIX 173
C1 1 -0.000016  0.001091  0.002584 11.0 0.05
C2 1 -0.000010  0.000682  1.580905 11.0 0.05
O1 3  1.134495 -0.000131  2.073783 11.0 0.05
O2 3  0.000000  0.000000  0.000000 11.0 0.05
F1 4  0.000000  0.000000  0.000000 11.0 0.05
F2 4  0.000000  0.000000  0.000000 11.0 0.05
F3 4  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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