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

B3LYPultrafine/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 0.0869 0.5575 0.0000   0.5528 0.1127 0.0000
O2 0.0007 1.5224 0.0000   1.5207 0.0713 0.0000
O3 0.0007 -1.3993 0.0000   -1.3979 -0.0643 0.0000
H4 0.9000 1.8579 0.0000   1.8141 0.9853 0.0000
H5 -0.4986 -1.6999 0.7651   -1.6749 -0.5770 0.7651
H6 -0.4986 -1.6999 -0.7651   -1.6749 -0.5770 -0.7651
X7 0.9862 0.8930 0.0000   0.8462 1.0266 0.0000
X8 -0.9979 -2.0005 0.0000   -1.9520 -1.0897 0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6 X7 X8
H1 0.9688 1.9587 1.5337 2.4544 2.4544 0.9599 2.7785
O2 0.9688 2.9217 0.9599 3.3493 3.3493 1.1694 3.6616
O3 1.9587 2.9217 3.3791 0.9618 0.9618 2.4952 1.1655
H4 1.5337 0.9599 3.3791 3.8987 3.8987 0.9688 4.2999
H5 2.4544 3.3493 0.9618 3.8987 1.5302 3.0844 0.9618
H6 2.4544 3.3493 0.9618 3.8987 1.5302 3.0844 0.9618
X7 0.9599 1.1694 2.4952 0.9688 3.0844 3.0844 3.5084
X8 2.7785 3.6616 1.1655 4.2999 0.9618 0.9618 3.5084
Maximum atom distance is 4.2999Å 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 105.353 H1 O3 H5 109.576
H1 O3 H6 109.576 O2 H1 O3 172.370
H5 O3 H6 105.409

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