Molecular Structure Laboratory/Idealized Geometry Database/water

Water, H2O


Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: March 22, 2007
Contributor: Ilia A. Guzei

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

FRAG 17
O1  4  0.0000 0.0000 0.0000
H1  2  0.9584 0.0000 0.0000
H2  2 -0.2392 0.9281 0.0000
FEND

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

N/A

Alternative representation of the geometry with restraints

DFIX 0.9584 0.001 O1 H1 O1 H2
DFIX 1.5150 0.001 H1 H2

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