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Geometry for B2H4 (Diborane(4) D2d) 1A1 D2D

1910171554
InChI=1S/B2H4/c1-2/h1-2H2 INChIKey=QSJRRLWJRLPVID-UHFFFAOYSA-N

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


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8291   0.8291 0.0000 0.0000
B2 0.0000 0.0000 -0.8291   -0.8291 0.0000 0.0000
H3 0.0000 1.0157 1.4615   1.4615 0.7306 0.7055
H4 0.0000 -1.0157 1.4615   1.4615 -0.7306 -0.7055
H5 1.0157 0.0000 -1.4615   -1.4615 -0.7055 0.7306
H6 -1.0157 0.0000 -1.4615   -1.4615 0.7055 -0.7306
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6581 1.1965 1.1965 2.5057 2.5057
B2 1.6581 2.5057 2.5057 1.1965 1.1965
H3 1.1965 2.5057 2.0314 3.2569 3.2569
H4 1.1965 2.5057 2.0314 3.2569 3.2569
H5 2.5057 1.1965 3.2569 3.2569 2.0314
H6 2.5057 1.1965 3.2569 3.2569 2.0314
Maximum atom distance is 3.2569Å between atoms H3 and H5.
picture of Diborane(4) D2d
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
B1 B2 H5 121.909 B1 B2 H6 121.909
B2 B1 H3 121.909 B2 B1 H4 121.909
H3 B1 H4 116.181 H5 B2 H6 116.181

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