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

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

CISD/6-311G*


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8286   0.8286 0.0000 0.0000
B2 0.0000 0.0000 -0.8286   -0.8286 0.0000 0.0000
H3 0.0000 1.0205 1.4649   1.4649 -0.4990 0.8902
H4 0.0000 -1.0205 1.4649   1.4649 0.4990 -0.8902
H5 1.0205 0.0000 -1.4649   -1.4649 0.8902 0.4990
H6 -1.0205 0.0000 -1.4649   -1.4649 -0.8902 -0.4990
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6572 1.2026 1.2026 2.5103 2.5103
B2 1.6572 2.5103 2.5103 1.2026 1.2026
H3 1.2026 2.5103 2.0409 3.2660 3.2660
H4 1.2026 2.5103 2.0409 3.2660 3.2660
H5 2.5103 1.2026 3.2660 3.2660 2.0409
H6 2.5103 1.2026 3.2660 3.2660 2.0409
Maximum atom distance is 3.2660Å 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 121.946 B1 B2 H6 121.946
B2 B1 H3 121.946 B2 B1 H4 121.946
H3 B1 H4 116.108 H5 B2 H6 116.108

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