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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0234 0.6113 0.0000   0.6096 0.0514 0.0000
O2 -0.0007 1.5614 0.0000   1.5598 0.0709 0.0000
O3 -0.0007 -1.4228 0.0000   -1.4213 -0.0659 0.0000
H4 0.9091 1.8198 0.0000   1.7762 0.9916 0.0000
H5 -0.4605 -1.7699 0.7520   -1.7469 -0.5412 0.7520
H6 -0.4605 -1.7699 -0.7520   -1.7469 -0.5412 -0.7520
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9504 2.0342 1.4983 2.5436 2.5436
O2 0.9504 2.9842 0.9458 3.4459 3.4459
O3 2.0342 2.9842 3.3678 0.9473 0.9473
H4 1.4983 0.9458 3.3678 3.9150 3.9150
H5 2.5436 3.4459 0.9473 3.9150 1.5040
H6 2.5436 3.4459 0.9473 3.9150 1.5040
Maximum atom distance is 3.9150Å 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 104.403 H1 O3 H5 111.845
H1 O3 H6 111.845 O2 H1 O3 177.869
H5 O3 H6 105.088

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