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

HF_cp/6-31+G**


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 0.1687 0.5554 0.0000
O2 0.0037 1.4903 0.0000
O3 0.0037 -1.4045 0.0000
H4 0.8464 1.9116 0.0000
H5 -0.5372 -1.5769 0.7559
H6 -0.5372 -1.5769 -0.7559
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9494 1.9668 1.5161 2.3699 2.3699
O2 0.9494 2.8948 0.9421 3.2050 3.2050
O3 1.9668 2.8948 3.4214 0.9454 0.9454
H4 1.5161 0.9421 3.4214 3.8282 3.8282
H5 2.3699 3.2050 0.9454 3.8282 1.5118
H6 2.3699 3.2050 0.9454 3.8282 1.5118
Maximum atom distance is 3.8282Å 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

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