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Geometry for H2OH2O (water dimer) 1A' CS

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

B3LYP/aug-cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1073 0.5559 0.0000   0.5504 0.1326 0.0000
O2 -0.0012 1.5183 0.0000   1.5168 0.0681 0.0000
O3 -0.0012 -1.3943 0.0000   -1.3928 -0.0649 0.0000
H4 0.8888 1.8768 0.0000   1.8343 0.9736 0.0000
H5 -0.4881 -1.7122 0.7654   -1.6882 -0.5658 0.7654
H6 -0.4881 -1.7122 -0.7654   -1.6882 -0.5658 -0.7654
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9685 1.9532 1.5348 2.4667 2.4667
O2 0.9685 2.9126 0.9595 3.3555 3.3555
O3 1.9532 2.9126 3.3901 0.9613 0.9613
H4 1.5348 0.9595 3.3901 3.9196 3.9196
H5 2.4667 3.3555 0.9613 3.9196 1.5308
H6 2.4667 3.3555 0.9613 3.9196 1.5308
Maximum atom distance is 3.9196Å 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 105.507 H1 O3 H5 111.000
H1 O3 H6 111.000 O2 H1 O3 170.378
H5 O3 H6 105.552

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