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Geometry for H2OH2O (water dimer) 1A' CS

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

HF_cp_opt/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0435 0.6564 0.0000   -0.0016 0.0435 0.6564
O2 -0.0078 1.5990 0.0000   0.0003 -0.0077 1.5990
O3 -0.0078 -1.4551 0.0000   0.0003 -0.0077 -1.4551
H4 0.8783 1.9110 0.0000   -0.0332 0.8777 1.9110
H5 -0.3988 -1.8594 0.7539   0.7685 -0.3701 -1.8594
H6 -0.3988 -1.8594 -0.7539   -0.7383 -0.4271 -1.8594
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9440 2.1121 1.5070 2.6633 2.6633
O2 0.9440 3.0541 0.9394 3.5612 3.5612
O3 2.1121 3.0541 3.4808 0.9407 0.9407
H4 1.5070 0.9394 3.4808 4.0516 4.0516
H5 2.6633 3.5612 0.9407 4.0516 1.5078
H6 2.6633 3.5612 0.9407 4.0516 1.5078
Maximum atom distance is 4.0516Å 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 106.287 H1 O3 H5 116.091
H1 O3 H6 116.091 O2 H1 O3 175.498
H5 O3 H6 106.544

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