return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for H2OH2O (water dimer) 1A' CS

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

PBEPBEultrafine/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1067 0.5308 0.0000   0.5253 0.1314 0.0000
O2 0.0031 1.5047 0.0000   1.5029 0.0735 0.0000
O3 0.0031 -1.3905 0.0000   -1.3891 -0.0620 0.0000
H4 0.9089 1.8458 0.0000   1.8012 0.9943 0.0000
H5 -0.5327 -1.6452 0.7672   -1.6185 -0.6092 0.7672
H6 -0.5327 -1.6452 -0.7672   -1.6185 -0.6092 -0.7672
X7 1.0125 0.8719 0.0000   0.8236 1.0521 0.0000
X8 -1.0686 -1.9000 0.0000   -1.8479 -1.1564 0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6 X7 X8
H1 0.9793 1.9241 1.5404 2.3943 2.3943 0.9679 2.7000
O2 0.9793 2.8952 0.9679 3.2860 3.2860 1.1913 3.5694
O3 1.9241 2.8952 3.3606 0.9699 0.9699 2.4773 1.1867
H4 1.5404 0.9679 3.3606 3.8541 3.8541 0.9793 4.2357
H5 2.3943 3.2860 0.9699 3.8541 1.5345 3.0516 0.9699
H6 2.3943 3.2860 0.9699 3.8541 1.5345 3.0516 0.9699
X7 0.9679 1.1913 2.4773 0.9793 3.0516 3.0516 3.4662
X8 2.7000 3.5694 1.1867 4.2357 0.9699 0.9699 3.4662
Maximum atom distance is 4.2357Å between atoms H4 and X8.
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 104.566 H1 O3 H5 106.979
H1 O3 H6 106.979 O2 H1 O3 170.847
H5 O3 H6 104.566

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