Molecular Structure Laboratory/Idealized Geometry Database/tetrafluoroborate

Tetrafluoroborate, [BF4]-


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
B1  5  0.000000  0.000000  0.000000
F1  4  0.809590  0.809590  0.809590
F2  4 -0.809590  0.809590 -0.809590
F3  4  0.809590 -0.809590 -0.809590
F4  4 -0.809590 -0.809590  0.809590
FEND

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

AFIX 176
B1  5  0.000000  0.000000  0.000000
F1  4  0.809590  0.809590  0.809590
F2  4 -0.809590  0.809590 -0.809590
F3  4  0.809590 -0.809590 -0.809590
F4  4 -0.809590 -0.809590  0.809590
AFIX 0

Alternative representation of the geometry with restraints

The restrained geometry is best approximated with one free variable for the B-F distance used in two DFIX cards. The F...F separations are a function of the B-F bond length for the Td geometry. The theoretically optimized distances are: B-F = 1.40225, F...F = 2.28987 Å. A search of the CSD shows that the B-F distance averages to 1.36(5) Å.

FVAR 0.1 1.40225

DFIX 21.000 0.01 B1 F1 B1 F2 B1 F3 B1 F4
DFIX 21.633 0.02 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4


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