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Geometry for HBHHBH (Diborane(4) C2V) 1A1 C2V

1910171554
InChI=1S/B2H4/c1-3-2-4-1/h1-2H INChIKey=DMJZZSLVPSMWCS-UHFFFAOYSA-N

wB97X-D/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.7551 -0.1208   0.7551 0.0000 -0.1208
B2 0.0000 -0.7551 -0.1208   -0.7551 0.0000 -0.1208
H3 0.9115 0.0000 0.5833   0.0000 0.9115 0.5833
H4 -0.9115 0.0000 0.5833   0.0000 -0.9115 0.5833
H5 0.0000 1.9283 0.0206   1.9283 0.0000 0.0206
H6 0.0000 -1.9283 0.0206   -1.9283 0.0000 0.0206
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.5102 1.3773 1.3773 1.1817 2.6871
B2 1.5102 1.3773 1.3773 2.6871 1.1817
H3 1.3773 1.3773 1.8231 2.2059 2.2059
H4 1.3773 1.3773 1.8231 2.2059 2.2059
H5 1.1817 2.6871 2.2059 2.2059 3.8567
H6 2.6871 1.1817 2.2059 2.2059 3.8567
Maximum atom distance is 3.8567Å between atoms H5 and H6.
picture of Diborane(4) C2V
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 H3 56.753 B1 B2 H4 56.753
B1 B2 H6 173.126 B1 H3 B2 66.495
B1 H4 B2 66.495 B2 B1 H3 56.753
B2 B1 H4 56.753 B2 B1 H5 173.126
H3 B1 H4 82.882 H3 B1 H5 118.890
H3 B2 H4 82.882 H3 B2 H6 118.890
H4 B1 H5 118.890 H4 B2 H6 118.890

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