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Geometry for H2OH2O (water dimer) 1A' CS

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

MP2=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0459 0.5606 0.0000   0.5578 0.0723 0.0000
O2 -0.0061 1.5282 0.0000   1.5268 0.0659 0.0000
O3 -0.0061 -1.3817 0.0000   -1.3799 -0.0712 0.0000
H4 0.9050 1.8360 0.0000   1.7914 0.9905 0.0000
H5 -0.4264 -1.7842 0.7681   -1.7621 -0.5100 0.7681
H6 -0.4264 -1.7842 -0.7681   -1.7621 -0.5100 -0.7681
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9690 1.9430 1.5378 2.5122 2.5122
O2 0.9690 2.9099 0.9618 3.4262 3.4262
O3 1.9430 2.9099 3.3443 0.9637 0.9637
H4 1.5378 0.9618 3.3443 3.9330 3.9330
H5 2.5122 3.4262 0.9637 3.9330 1.5363
H6 2.5122 3.4262 0.9637 3.9330 1.5363
Maximum atom distance is 3.9330Å 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 105.590 H1 O3 H5 115.417
H1 O3 H6 115.417 O2 H1 O3 175.386
H5 O3 H6 105.707

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