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

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

wB97X-D/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 0.8202   0.0000 0.8202 0.0000
B2 0.0000 0.0000 -0.8202   0.0000 -0.8202 0.0000
H3 0.0000 1.0177 1.4509   1.0177 1.4509 0.0000
H4 0.0000 -1.0177 1.4509   -1.0177 1.4509 0.0000
H5 1.0177 0.0000 -1.4509   0.0000 -1.4509 1.0177
H6 -1.0177 0.0000 -1.4509   0.0000 -1.4509 -1.0177
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6404 1.1973 1.1973 2.4887 2.4887
B2 1.6404 2.4887 2.4887 1.1973 1.1973
H3 1.1973 2.4887 2.0354 3.2392 3.2392
H4 1.1973 2.4887 2.0354 3.2392 3.2392
H5 2.4887 1.1973 3.2392 3.2392 2.0354
H6 2.4887 1.1973 3.2392 3.2392 2.0354
Maximum atom distance is 3.2392Å 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 121.789 B1 B2 H6 121.789
B2 B1 H3 121.789 B2 B1 H4 121.789
H3 B1 H4 116.422 H5 B2 H6 116.422

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