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

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

PBEPBEultrafine/6-31G*


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8159   0.8159 0.0000 0.0000
B2 0.0000 0.0000 -0.8159   -0.8159 0.0000 0.0000
H3 0.0000 1.0209 1.4684   1.4684 1.0175 -0.0828
H4 0.0000 -1.0209 1.4684   1.4684 -1.0175 0.0828
H5 1.0209 0.0000 -1.4684   -1.4684 0.0828 1.0175
H6 -1.0209 0.0000 -1.4684   -1.4684 -0.0828 -1.0175
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6319 1.2116 1.2116 2.5021 2.5021
B2 1.6319 2.5021 2.5021 1.2116 1.2116
H3 1.2116 2.5021 2.0417 3.2725 3.2725
H4 1.2116 2.5021 2.0417 3.2725 3.2725
H5 2.5021 1.2116 3.2725 3.2725 2.0417
H6 2.5021 1.2116 3.2725 3.2725 2.0417
Maximum atom distance is 3.2725Å 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 122.585 B1 B2 H6 122.585
B2 B1 H3 122.585 B2 B1 H4 122.585
H3 B1 H4 114.831 H5 B2 H6 114.831

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