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

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

HF/aug-cc-pVTZ


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8359   0.8359 0.0000 0.0000
B2 0.0000 0.0000 -0.8359   -0.8359 0.0000 0.0000
H3 0.0000 1.0153 1.4631   1.4631 0.7426 0.6924
H4 0.0000 -1.0153 1.4631   1.4631 -0.7426 -0.6924
H5 1.0153 0.0000 -1.4631   -1.4631 -0.6924 0.7426
H6 -1.0153 0.0000 -1.4631   -1.4631 0.6924 -0.7426
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6718 1.1934 1.1934 2.5132 2.5132
B2 1.6718 2.5132 2.5132 1.1934 1.1934
H3 1.1934 2.5132 2.0306 3.2595 3.2595
H4 1.1934 2.5132 2.0306 3.2595 3.2595
H5 2.5132 1.1934 3.2595 3.2595 2.0306
H6 2.5132 1.1934 3.2595 3.2595 2.0306
Maximum atom distance is 3.2595Å 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 121.706 B1 B2 H6 121.706
B2 B1 H3 121.706 B2 B1 H4 121.706
H3 B1 H4 116.588 H5 B2 H6 116.588

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