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

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

TPSSh/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 0.8228   0.8228 0.0000 0.0000
B2 0.0000 0.0000 -0.8228   -0.8228 0.0000 0.0000
H3 0.0000 1.0172 1.4576   1.4576 1.0172 0.0000
H4 0.0000 -1.0172 1.4576   1.4576 -1.0172 0.0000
H5 1.0172 0.0000 -1.4576   -1.4576 0.0000 1.0172
H6 -1.0172 0.0000 -1.4576   -1.4576 0.0000 -1.0172
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6455 1.1990 1.1990 2.4969 2.4969
B2 1.6455 2.4969 2.4969 1.1990 1.1990
H3 1.1990 2.4969 2.0344 3.2507 3.2507
H4 1.1990 2.4969 2.0344 3.2507 3.2507
H5 2.4969 1.1990 3.2507 3.2507 2.0344
H6 2.4969 1.1990 3.2507 3.2507 2.0344
Maximum atom distance is 3.2507Å 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 121.966 B1 B2 H6 121.966
B2 B1 H3 121.966 B2 B1 H4 121.966
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.