Molecular Structure Laboratory/Idealized Geometry Database/hexafluorophosphate

Hexafluorophosphate



Symmetry: Oh
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(3df)
Date: March 17, 2016
Contributor: Ilia A. Guzei

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

FRAG 17
P1 15 0.000000 0.000000 0.000000
F2 9 0.000000 0.000000 1.627306
F3 9 0.000000 1.627306 0.000000
F4 9 -1.627306 0.000000 0.000000
F5 9 0.000000 0.000000 -1.627306
F6 9 0.000000 -1.627306 0.000000
F7 9 1.627306 0.000000 0.000000
FEND

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

AFIX 6
P1 15 0.00000 0.00000 0.00000 11.00000 0.05
F2 9 0.00000 0.00000 1.62731 11.00000 0.05
F3 9 0.00000 1.62731 0.00000 11.00000 0.05
F4 9 0.00000 0.00000 0.00000 11.00000 0.05
F5 9 0.00000 0.00000 0.00000 11.00000 0.05
F6 9 0.00000 0.00000 0.00000 11.00000 0.05
F7 9 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

DFIX 21 0.005 P1 F2 P1 F3 P1 F4 P1 F5 P1 F6 P1 F7
DFIX 21.414 0.01 F2 F3 F2 F4 F2 F6 F2 F7
DFIX 21.414 0.01 F5 F3 F5 F4 F5 F6 F5 F7
DFIX 21.414 0.01 F3 F4 F4 F6 F6 F7 F7 F3
FVAR ScalingFactor 1.627

Optimized distances shorter than 3 Angstroms
P1 F2 1.6273
P1 F3 1.6273
P1 F4 1.6273
P1 F5 1.6273
P1 F6 1.6273
P1 F7 1.6273
F2 F3 2.3014
F2 F4 2.3014
F2 F6 2.3014
F2 F7 2.3014
F3 F4 2.3014
F3 F5 2.3014
F3 F7 2.3014
F4 F5 2.3014
F4 F6 2.3014
F5 F6 2.3014
F5 F7 2.3014
F6 F7 2.3014


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