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

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

PBEPBE/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 0.8133   0.8133 0.0000 0.0000
B2 0.0000 0.0000 -0.8133   -0.8133 0.0000 0.0000
H3 0.0000 1.0193 1.4640   1.4640 -0.7138 0.7276
H4 0.0000 -1.0193 1.4640   1.4640 0.7138 -0.7276
H5 1.0193 0.0000 -1.4640   -1.4640 0.7276 0.7138
H6 -1.0193 0.0000 -1.4640   -1.4640 -0.7276 -0.7138
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6265 1.2093 1.2093 2.4950 2.4950
B2 1.6265 2.4950 2.4950 1.2093 1.2093
H3 1.2093 2.4950 2.0386 3.2636 3.2636
H4 1.2093 2.4950 2.0386 3.2636 3.2636
H5 2.4950 1.2093 3.2636 3.2636 2.0386
H6 2.4950 1.2093 3.2636 3.2636 2.0386
Maximum atom distance is 3.2636Å 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 122.553 B1 B2 H6 122.553
B2 B1 H3 122.553 B2 B1 H4 122.553
H3 B1 H4 114.893 H5 B2 H6 114.893

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