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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/CEP-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4602   -1.4602 0.0000 0.0000
B2 0.0000 0.0000 0.5138   0.5138 0.0000 0.0000
H3 0.0000 0.0000 1.7174   1.7174 0.0000 0.0000
H4 0.0000 1.1666 0.0314   0.0314 1.1666 0.0000
H5 1.0103 -0.5833 0.0314   0.0314 -0.5833 1.0103
H6 -1.0103 -0.5833 0.0314   0.0314 -0.5833 -1.0103
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9740 3.1776 1.8936 1.8936 1.8936
B2 1.9740 1.2036 1.2624 1.2624 1.2624
H3 3.1776 1.2036 2.0503 2.0503 2.0503
H4 1.8936 1.2624 2.0503 2.0206 2.0206
H5 1.8936 1.2624 2.0503 2.0206 2.0206
H6 1.8936 1.2624 2.0503 2.0206 2.0206
Maximum atom distance is 3.1776Å 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 67.531
Li1 B2 H5 67.531 Li1 B2 H6 67.531
Li1 H4 B2 74.439 Li1 H5 B2 74.439
Li1 H6 B2 74.439 H3 B2 H4 112.469
H3 B2 H5 112.469 H3 B2 H6 112.469
H4 B2 H5 106.314 H4 B2 H6 106.314
H5 B2 H6 106.314

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