Molecular Structure Laboratory/Idealized Geometry Database/perchlorate

Perchlorate, [ClO4]-


Symmetry: Td
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(3df)
Date: February 26, 2010
Contributor: Ilia A. Guzei

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

FRAG
Cl1 5  0.000000  0.000000  0.000000
O1  4  0.832780  0.832780  0.832780
O2  4 -0.832780 -0.832780  0.832780
O3  4 -0.832780  0.832780 -0.832780
O4  4  0.832780 -0.832780 -0.832780
FEND

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

AFIX 176
Cl1 5  0.000000  0.000000  0.000000 11.0 0.05
O1  4  0.832780  0.832780  0.832780 11.0 0.05
O2  4 -0.832780 -0.832780  0.832780 11.0 0.05
O3  4 -0.832780  0.832780 -0.832780 11.0 0.05
O4  4  0.832780 -0.832780 -0.832780 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

The restrained geometry is best approximated with one free variable for the Cl-O distance used in two DFIX cards. The O...O separations are a function of the Cl-O bond length for the Td geometry. The optimized distances are: Cl-O = 1.44242, O...O = 2.35546 Å. A search of the CSD shows that the Cl-O distance averages to 1.40(4) Å.

FVAR 0.1 1.44242

DFIX 21.000 0.01 Cl1 O1 Cl1 O2 Cl1 O3 Cl1 O4
DFIX 21.633 0.02 O1 O2 O1 O3 O1 O4 O2 O3 O2 O4 O3 O4


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