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 D2O (Deuterium oxide) 1A1 C2V

1910171554
InChI=1S/H2O/h1H2/i/hD2 INChIKey=XLYOFNOQVPJJNP-ZSJDYOACSA-N

TPSSh/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1186   0.1186 0.0000 0.0000
H2 0.0000 0.7579 -0.4745   -0.4745 0.0000 0.7579
H3 0.0000 -0.7579 -0.4745   -0.4745 0.0000 -0.7579
Atom - Atom Distances (Å)
  O1 H2 H3
O1 0.9624 0.9624
H2 0.9624 1.5157
H3 0.9624 1.5157
Maximum atom distance is 1.5157Å between atoms H2 and H3.
picture of Deuterium oxide
Calculated Bond Angles (degrees) (Ignoring 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.