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Geometry for H2OH2O (water dimer) 1A' CS

1910171554
InChI=1S/H4O2/c1-3-2/h1H,2H2 INChIKey=CIFBQZMBEZYWOK-UHFFFAOYSA-N

HF/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1686 0.5584 0.0000   -0.0065 0.1684 0.5584
O2 0.0041 1.4919 0.0000   -0.0002 0.0041 1.4919
O3 0.0041 -1.4057 0.0000   -0.0002 0.0041 -1.4057
H4 0.8507 1.9005 0.0000   -0.0329 0.8500 1.9005
H5 -0.5423 -1.5741 0.7501   0.7705 -0.5129 -1.5741
H6 -0.5423 -1.5741 -0.7501   -0.7286 -0.5709 -1.5741
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9478 1.9710 1.5055 2.3697 2.3697
O2 0.9478 2.8976 0.9400 3.2033 3.2033
O3 1.9710 2.8976 3.4129 0.9431 0.9431
H4 1.5055 0.9400 3.4129 3.8178 3.8178
H5 2.3697 3.2033 0.9431 3.8178 1.5001
H6 2.3697 3.2033 0.9431 3.8178 1.5001
Maximum atom distance is 3.8178Å between atoms H4 and H5.
picture of water dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 105.773 H1 O3 H5 103.075
H1 O3 H6 103.075 O2 H1 O3 165.220
H5 O3 H6 105.369

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.