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Geometry for LiBH4 (Lithium borohydride) 1A1 C3V

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

PBEPBEultrafine/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4437   -1.4437 0.0000 0.0000
B2 0.0000 0.0000 0.5071   0.5071 0.0000 0.0000
H3 0.0000 0.0000 1.7136   1.7136 0.0000 0.0000
H4 0.0000 1.1606 0.0273   0.0273 0.5191 1.0381
H5 1.0051 -0.5803 0.0273   0.0273 0.6395 -0.9686
H6 -1.0051 -0.5803 0.0273   0.0273 -1.1586 -0.0695
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9508 3.1574 1.8738 1.8738 1.8738
B2 1.9508 1.2065 1.2559 1.2559 1.2559
H3 3.1574 1.2065 2.0471 2.0471 2.0471
H4 1.8738 1.2559 2.0471 2.0103 2.0103
H5 1.8738 1.2559 2.0471 2.0103 2.0103
H6 1.8738 1.2559 2.0471 2.0103 2.0103
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 67.541
Li1 B2 H5 67.541 Li1 B2 H6 67.541
Li1 H4 B2 74.186 Li1 H5 B2 74.186
Li1 H6 B2 74.186 H3 B2 H4 112.459
H3 B2 H5 112.459 H3 B2 H6 112.459
H4 B2 H5 106.325 H4 B2 H6 106.325
H5 B2 H6 106.325

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