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Geometry for LiBH4 (Lithium borohydride) 1A1 C3V

1910171554
InChI=1S/BH4.Li/h1H4;/q-1;+1 INChIKey=UUKMSDRCXNLYOO-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4540   0.0000 1.4540 0.0000
B2 0.0000 0.0000 0.5108   0.0000 -0.5108 -0.0000
H3 0.0000 0.0000 1.7035   0.0000 -1.7035 -0.0000
H4 0.0000 1.1599 0.0348   1.1599 -0.0348 -0.0000
H5 1.0045 -0.5800 0.0348   -0.5800 -0.0348 -1.0045
H6 -1.0045 -0.5800 0.0348   -0.5800 -0.0348 1.0045
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9648 3.1574 1.8872 1.8872 1.8872
B2 1.9648 1.1926 1.2538 1.2538 1.2538
H3 3.1574 1.1926 2.0322 2.0322 2.0322
H4 1.8872 1.2538 2.0322 2.0090 2.0090
H5 1.8872 1.2538 2.0322 2.0090 2.0090
H6 1.8872 1.2538 2.0322 2.0090 2.0090
Maximum atom distance is 3.1574Å between atoms Li1 and H3.
picture of Lithium borohydride
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
Li1 B2 H3 180.000 Li1 B2 H4 67.685
Li1 B2 H5 67.685 Li1 B2 H6 67.685
Li1 H4 B2 74.392 Li1 H5 B2 74.392
Li1 H6 B2 74.392 H3 B2 H4 112.315
H3 B2 H5 112.315 H3 B2 H6 112.315
H4 B2 H5 106.484 H4 B2 H6 106.484
H5 B2 H6 106.484

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