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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.4999 -0.0706 -0.2369   -0.0469 -0.5026 -0.2369
O2 -1.4262 0.1115 0.0544   0.1788 -1.4194 0.0544
O3 1.3783 -0.1022 -0.0788   -0.1672 1.3719 -0.0788
H4 -1.9031 -0.6719 -0.2812   -0.5812 -1.9327 -0.2812
H5 1.5411 0.8583 -0.1745   0.7845 1.5800 -0.1745
H6 1.2454 -0.1903 0.8875   -0.2489 1.2350 0.8875
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H1 0.9880 1.8851 1.5273 2.2433 2.0795
O2 0.9880 2.8158 0.9766 3.0684 2.8147
O3 1.8851 2.8158 3.3366 0.9789 0.9793
H4 1.5273 0.9766 3.3366 3.7703 3.3927
H5 2.2433 3.0684 0.9789 3.7703 1.5214
H6 2.0795 2.8147 0.9793 3.3927 1.5214
Maximum atom distance is 3.7703Å 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 102.042 H1 O3 H5 98.111
H1 O3 H6 87.079 O2 H1 O3 155.856
H5 O3 H6 101.963

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