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

CCD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1210   0.1210 0.0000 0.0000
H2 0.0000 0.7506 -0.4839   -0.4839 0.0000 0.7506
H3 0.0000 -0.7506 -0.4839   -0.4839 0.0000 -0.7506
Atom - Atom Distances (Å)
  O1 H2 H3
O1 0.9639 0.9639
H2 0.9639 1.5012
H3 0.9639 1.5012
Maximum atom distance is 1.5012Å 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.