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

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

BLYP/6-31G(2df,p)


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8155   0.8155 0.0000 0.0000
B2 0.0000 0.0000 -0.8155   -0.8155 0.0000 0.0000
H3 0.0000 1.0159 1.4635   1.4635 1.0159 0.0000
H4 0.0000 -1.0159 1.4635   1.4635 -1.0159 0.0000
H5 1.0159 0.0000 -1.4635   -1.4635 0.0000 1.0159
H6 -1.0159 0.0000 -1.4635   -1.4635 0.0000 -1.0159
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6309 1.2050 1.2050 2.4951 2.4951
B2 1.6309 2.4951 2.4951 1.2050 1.2050
H3 1.2050 2.4951 2.0318 3.2606 3.2606
H4 1.2050 2.4951 2.0318 3.2606 3.2606
H5 2.4951 1.2050 3.2606 3.2606 2.0318
H6 2.4951 1.2050 3.2606 3.2606 2.0318
Maximum atom distance is 3.2606Å 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 122.534 B1 B2 H6 122.534
B2 B1 H3 122.534 B2 B1 H4 122.534
H3 B1 H4 114.932 H5 B2 H6 114.932

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