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Geometry for HDO (Water-d1) 1A1 C2V

1910171554
InChI=1S/H2O/h1H2/i/hD INChIKey=XLYOFNOQVPJJNP-DYCDLGHISA-N

B2PLYP=FULLultrafine/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.1194
H2 0.0000 0.7606 -0.4777
H3 0.0000 -0.7606 -0.4777
Atom - Atom Distances (Å)
  O1 H2 H3
O1 0.9670 0.9670
H2 0.9670 1.5212
H3 0.9670 1.5212
Maximum atom distance is 1.5212Å between atoms H2 and H3.
picture of Water-d1
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
H2 O1 H3 103.727

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