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Geometry for H2OH2O (water dimer) 1A' CS

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

CCSD(T)/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1483 0.5487 0.0000   0.5551 0.1223 0.0000
O2 0.0063 1.5139 0.0000   1.5125 -0.0650 0.0000
O3 0.0063 -1.4275 0.0000   -1.4256 0.0736 0.0000
H4 0.9029 1.8841 0.0000   1.9246 0.8131 0.0000
H5 -0.5762 -1.5621 0.7670   -1.5875 -0.5020 0.7670
H6 -0.5762 -1.5621 -0.7670   -1.5875 -0.5020 -0.7670
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9756 1.9813 1.5339 2.3598 2.3598
O2 0.9756 2.9414 0.9700 3.2233 3.2233
O3 1.9813 2.9414 3.4308 0.9725 0.9725
H4 1.5339 0.9700 3.4308 3.8279 3.8279
H5 2.3598 3.2233 0.9725 3.8279 1.5340
H6 2.3598 3.2233 0.9725 3.8279 1.5340
Maximum atom distance is 3.8279Å 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 104.068 H1 O3 H5 100.426
H1 O3 H6 100.426 O2 H1 O3 167.523
H5 O3 H6 104.127

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