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

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

wB97X-D/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 0.8225   0.8225 0.0000 0.0000
B2 0.0000 0.0000 -0.8225   -0.8225 0.0000 0.0000
H3 0.0000 1.0173 1.4590   1.4590 1.0173 0.0000
H4 0.0000 -1.0173 1.4590   1.4590 -1.0173 0.0000
H5 1.0173 0.0000 -1.4590   -1.4590 0.0000 1.0173
H6 -1.0173 0.0000 -1.4590   -1.4590 0.0000 -1.0173
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6450 1.2000 1.2000 2.4981 2.4981
B2 1.6450 2.4981 2.4981 1.2000 1.2000
H3 1.2000 2.4981 2.0346 3.2534 3.2534
H4 1.2000 2.4981 2.0346 3.2534 3.2534
H5 2.4981 1.2000 3.2534 3.2534 2.0346
H6 2.4981 1.2000 3.2534 3.2534 2.0346
Maximum atom distance is 3.2534Å 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 122.034 B1 B2 H6 122.034
B2 B1 H3 122.034 B2 B1 H4 122.034
H3 B1 H4 115.931 H5 B2 H6 115.931

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