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Geometry for H2OH2O (water dimer) 1A' CS

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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0734 0.5699 0.0000   0.5658 0.0999 0.0000
O2 0.0022 1.5293 0.0000   1.5275 0.0737 0.0000
O3 0.0022 -1.4057 0.0000   -1.4043 -0.0635 0.0000
H4 0.9104 1.8288 0.0000   1.7842 0.9949 0.0000
H5 -0.5098 -1.6934 0.7571   -1.6678 -0.5884 0.7571
H6 -0.5098 -1.6934 -0.7571   -1.6678 -0.5884 -0.7571
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9620 1.9769 1.5118 2.4568 2.4568
O2 0.9620 2.9350 0.9563 3.3498 3.3498
O3 1.9769 2.9350 3.3596 0.9582 0.9582
H4 1.5118 0.9563 3.3596 3.8725 3.8725
H5 2.4568 3.3498 0.9582 3.8725 1.5142
H6 2.4568 3.3498 0.9582 3.8725 1.5142
Maximum atom distance is 3.8725Å 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 104.011 H1 O3 H5 108.619
H1 O3 H6 108.619 O2 H1 O3 173.699
H5 O3 H6 104.398

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