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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(T)/TZVP


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8260   0.8260 0.0000 0.0000
B2 0.0000 0.0000 -0.8260   -0.8260 0.0000 0.0000
H3 0.0000 1.0164 1.4603   1.4603 1.0164 0.0000
H4 0.0000 -1.0164 1.4603   1.4603 -1.0164 0.0000
H5 1.0164 0.0000 -1.4603   -1.4603 0.0000 1.0164
H6 -1.0164 0.0000 -1.4603   -1.4603 0.0000 -1.0164
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6520 1.1980 1.1980 2.5020 2.5020
B2 1.6520 2.5020 2.5020 1.1980 1.1980
H3 1.1980 2.5020 2.0327 3.2550 3.2550
H4 1.1980 2.5020 2.0327 3.2550 3.2550
H5 2.5020 1.1980 3.2550 3.2550 2.0327
H6 2.5020 1.1980 3.2550 3.2550 2.0327
Maximum atom distance is 3.2550Å 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 121.965 B1 B2 H6 121.965
B2 B1 H3 121.965 B2 B1 H4 121.965
H3 B1 H4 116.069 H5 B2 H6 116.069

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