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

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

CCSD(T)=FULL/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 0.8193   0.8193 0.0000 0.0000
B2 0.0000 0.0000 -0.8193   -0.8193 0.0000 0.0000
H3 0.0000 1.0117 1.4499   1.4499 -0.6166 0.8021
H4 0.0000 -1.0117 1.4499   1.4499 0.6166 -0.8021
H5 1.0117 0.0000 -1.4499   -1.4499 0.8021 0.6166
H6 -1.0117 0.0000 -1.4499   -1.4499 -0.8021 -0.6166
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6385 1.1922 1.1922 2.4845 2.4845
B2 1.6385 2.4845 2.4845 1.1922 1.1922
H3 1.1922 2.4845 2.0234 3.2336 3.2336
H4 1.1922 2.4845 2.0234 3.2336 3.2336
H5 2.4845 1.1922 3.2336 3.2336 2.0234
H6 2.4845 1.1922 3.2336 3.2336 2.0234
Maximum atom distance is 3.2336Å 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 121.939 B1 B2 H6 121.939
B2 B1 H3 121.939 B2 B1 H4 121.939
H3 B1 H4 116.122 H5 B2 H6 116.122

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