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Geometry for H2OH2O (water dimer) 1A' CS

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

PBEPBE/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0906 0.5467 0.0000   0.5418 0.1163 0.0000
O2 0.0068 1.5216 0.0000   1.5196 0.0786 0.0000
O3 0.0068 -1.4161 0.0000   -1.4148 -0.0601 0.0000
H4 0.9199 1.8474 0.0000   1.8019 1.0061 0.0000
H5 -0.5595 -1.6191 0.7648   -1.5909 -0.6353 0.7648
H6 -0.5595 -1.6191 -0.7648   -1.5909 -0.6353 -0.7648
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9786 1.9645 1.5426 2.3870 2.3870
O2 0.9786 2.9377 0.9695 3.2817 3.2817
O3 1.9645 2.9377 3.3888 0.9730 0.9730
H4 1.5426 0.9695 3.3888 3.8458 3.8458
H5 2.3870 3.2817 0.9730 3.8458 1.5296
H6 2.3870 3.2817 0.9730 3.8458 1.5296
Maximum atom distance is 3.8458Å 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 104.722 H1 O3 H5 103.490
H1 O3 H6 103.490 O2 H1 O3 172.639
H5 O3 H6 103.630

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