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

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

BLYP/6-31G**


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8176   0.8176 0.0000 0.0000
B2 0.0000 0.0000 -0.8176   -0.8176 0.0000 0.0000
H3 0.0000 1.0177 1.4654   1.4654 1.0105 0.1216
H4 0.0000 -1.0177 1.4654   1.4654 -1.0105 -0.1216
H5 1.0177 0.0000 -1.4654   -1.4654 -0.1216 1.0105
H6 -1.0177 0.0000 -1.4654   -1.4654 0.1216 -1.0105
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6352 1.2064 1.2064 2.4996 2.4996
B2 1.6352 2.4996 2.4996 1.2064 1.2064
H3 1.2064 2.4996 2.0355 3.2651 3.2651
H4 1.2064 2.4996 2.0355 3.2651 3.2651
H5 2.4996 1.2064 3.2651 3.2651 2.0355
H6 2.4996 1.2064 3.2651 3.2651 2.0355
Maximum atom distance is 3.2651Å 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 122.475 B1 B2 H6 122.475
B2 B1 H3 122.475 B2 B1 H4 122.475
H3 B1 H4 115.049 H5 B2 H6 115.049

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