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Geometry for H2OH2O (water dimer) 1A' CS

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

PBEPBE/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1605 0.4866 0.0000   -0.1437 0.4788 -0.1126
O2 0.0080 1.5030 0.0000   0.0436 1.4609 -0.3506
O3 0.0080 -1.3926 0.0000   -0.0557 -1.3530 0.3249
H4 0.9943 1.7781 0.0000   -0.9326 1.7644 -0.4091
H5 -0.6412 -1.5740 0.7721   0.5976 -1.3733 1.1143
H6 -0.6412 -1.5740 -0.7721   0.5758 -1.7330 -0.3873
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 1.0277 1.8854 1.5373 2.3420 2.3420
O2 1.0277 2.8955 1.0240 3.2381 3.2381
O3 1.8854 2.8955 3.3206 1.0249 1.0249
H4 1.5373 1.0240 3.3206 3.8089 3.8089
H5 2.3420 3.2381 1.0249 3.8089 1.5442
H6 2.3420 3.2381 1.0249 3.8089 1.5442
Maximum atom distance is 3.8089Å 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 97.052 H1 O3 H5 103.162
H1 O3 H6 103.162 O2 H1 O3 166.822
H5 O3 H6 97.762

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