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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/6-31+G**


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8248   0.8248 0.0000 0.0000
B2 0.0000 0.0000 -0.8248   -0.8248 0.0000 0.0000
H3 0.0000 1.0204 1.4582   1.4582 0.9480 0.3776
H4 0.0000 -1.0204 1.4582   1.4582 -0.9480 -0.3776
H5 1.0204 0.0000 -1.4582   -1.4582 -0.3776 0.9480
H6 -1.0204 0.0000 -1.4582   -1.4582 0.3776 -0.9480
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6496 1.2010 1.2010 2.5006 2.5006
B2 1.6496 2.5006 2.5006 1.2010 1.2010
H3 1.2010 2.5006 2.0408 3.2538 3.2538
H4 1.2010 2.5006 2.0408 3.2538 3.2538
H5 2.5006 1.2010 3.2538 3.2538 2.0408
H6 2.5006 1.2010 3.2538 3.2538 2.0408
Maximum atom distance is 3.2538Å 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 121.828 B1 B2 H6 121.828
B2 B1 H3 121.828 B2 B1 H4 121.828
H3 B1 H4 116.343 H5 B2 H6 116.343

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