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Geometry for H2OH2O (water dimer) 1A' CS

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

B3LYPultrafine_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.1089 0.5513 0.0000
O2 0.0059 1.5161 0.0000
O3 0.0059 -1.4156 0.0000
H4 0.9019 1.8659 0.0000
H5 -0.5527 -1.6105 0.7626
H6 -0.5527 -1.6105 -0.7626
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9703 1.9696 1.5353 2.3859 2.3859
O2 0.9703 2.9317 0.9618 3.2664 3.2664
O3 1.9696 2.9317 3.4016 0.9652 0.9652
H4 1.5353 0.9618 3.4016 3.8449 3.8449
H5 2.3859 3.2664 0.9652 3.8449 1.5253
H6 2.3859 3.2664 0.9652 3.8449 1.5253
Maximum atom distance is 3.8449Å 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

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