return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

PBEPBE/TZVP


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8100   0.8100 0.0000 0.0000
B2 0.0000 0.0000 -0.8100   -0.8100 0.0000 0.0000
H3 0.0000 1.0199 1.4585   1.4585 0.7348 0.7074
H4 0.0000 -1.0199 1.4585   1.4585 -0.7348 -0.7074
H5 1.0199 0.0000 -1.4585   -1.4585 -0.7074 0.7348
H6 -1.0199 0.0000 -1.4585   -1.4585 0.7074 -0.7348
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6201 1.2086 1.2086 2.4873 2.4873
B2 1.6201 2.4873 2.4873 1.2086 1.2086
H3 1.2086 2.4873 2.0398 3.2542 3.2542
H4 1.2086 2.4873 2.0398 3.2542 3.2542
H5 2.4873 1.2086 3.2542 3.2542 2.0398
H6 2.4873 1.2086 3.2542 3.2542 2.0398
Maximum atom distance is 3.2542Å 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 122.449 B1 B2 H6 122.449
B2 B1 H3 122.449 B2 B1 H4 122.449
H3 B1 H4 115.102 H5 B2 H6 115.102

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