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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/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0065 0.4560 0.0000   0.4553 0.0259 0.0000
O2 0.0034 1.4456 0.0000   1.4441 0.0650 0.0000
O3 0.0034 -1.2945 0.0000   -1.2935 -0.0518 0.0000
H4 0.9747 1.6268 0.0000   1.5838 1.0431 0.0000
H5 -0.5177 -1.6457 0.7612   -1.6221 -0.5873 0.7612
H6 -0.5177 -1.6457 -0.7612   -1.6221 -0.5873 -0.7612
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9895 1.7506 1.5193 2.2959 2.2959
O2 0.9895 2.7401 0.9881 3.2259 3.2259
O3 1.7506 2.7401 3.0786 0.9870 0.9870
H4 1.5193 0.9881 3.0786 3.6764 3.6764
H5 2.2959 3.2259 0.9870 3.6764 1.5224
H6 2.2959 3.2259 0.9870 3.6764 1.5224
Maximum atom distance is 3.6764Å 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 100.391 H1 O3 H5 110.897
H1 O3 H6 110.897 O2 H1 O3 179.716
H5 O3 H6 100.924

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