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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/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0682 0.6450 0.0000   -0.0022 0.0681 0.6450
O2 -0.0077 1.5895 0.0000   0.0002 -0.0077 1.5895
O3 -0.0077 -1.4484 0.0000   0.0002 -0.0077 -1.4484
H4 0.8750 1.9208 0.0000   -0.0278 0.8745 1.9208
H5 -0.4098 -1.8475 0.7550   0.7677 -0.3856 -1.8475
H6 -0.4098 -1.8475 -0.7550   -0.7416 -0.4335 -1.8475
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9476 2.0947 1.5096 2.6478 2.6478
O2 0.9476 3.0379 0.9428 3.5419 3.5419
O3 2.0947 3.0379 3.4829 0.9439 0.9439
H4 1.5096 0.9428 3.4829 4.0523 4.0523
H5 2.6478 3.5419 0.9439 4.0523 1.5101
H6 2.6478 3.5419 0.9439 4.0523 1.5101
Maximum atom distance is 4.0523Å 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 105.980 H1 O3 H5 115.974
H1 O3 H6 115.974 O2 H1 O3 173.332
H5 O3 H6 106.239

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