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Geometry for H2OH2O (water dimer) 1A' CS

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

SVWN/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1685 0.4638 0.0000   0.4704 0.0000 0.1492
O2 0.0044 1.4553 0.0000   1.4543 0.0000 -0.0556
O3 0.0044 -1.3684 0.0000   -1.3671 0.0000 0.0609
H4 0.9060 1.8800 0.0000   1.9158 0.0000 0.8277
H5 -0.5727 -1.5196 0.8023   -1.5419 0.8023 -0.5095
H6 -0.5727 -1.5196 -0.8023   -1.5419 -0.8023 -0.5095
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 1.0050 1.8396 1.5967 2.2643 2.2643
O2 1.0050 2.8238 0.9966 3.1348 3.1348
O3 1.8396 2.8238 3.3712 0.9998 0.9998
H4 1.5967 0.9966 3.3712 3.7931 3.7931
H5 2.2643 3.1348 0.9998 3.7931 1.6046
H6 2.2643 3.1348 0.9998 3.7931 1.6046
Maximum atom distance is 3.7931Å 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 105.827 H1 O3 H5 101.659
H1 O3 H6 101.659 O2 H1 O3 165.489
H5 O3 H6 106.732

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