Molecular Structure Laboratory/Idealized Geometry Database/nitrate

Nitrate, [NO3]-2


Symmetry: D3h
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 17
O1  4  0.000000  1.245862 0.000000
O2  4  1.078948 -0.622930 0.000000
O3  4 -1.078948 -0.622931 0.000000
N1  3  0.000000  0.000000 0.000000
FEND

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

AFIX 176
O1  4  0.000000  1.245862 0.000000 11.0 0.05
O2  4  1.078948 -0.622930 0.000000 11.0 0.05
O3  4 -1.078948 -0.622931 0.000000 11.0 0.05
N1  3  0.000000  0.000000 0.000000 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 N-O distance used in two DFIX cards. The O...O separations are a function of the N-O bond length. The optimized distances are: N-O = 1.24586, O...O = 2.15790 Å.

FVAR 0.1 1.24586

DFIX 21.000 0.01 N1 O1 N1 O2 N1 O3
DFIX 21.732 0.02 O1 O2 O1 O3 O2 O3


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