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Geometry for LiBH4 (Lithium borohydride) 1A1 C3V

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

MP2=FULL/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4226   0.0000 1.4226 -0.0000
B2 0.0000 0.0000 0.5037   0.0000 -0.5037 0.0000
H3 0.0000 0.0000 1.7065   0.0000 -1.7065 0.0000
H4 0.0000 1.1517 0.0143   1.1517 -0.0143 0.0000
H5 0.9974 -0.5758 0.0143   -0.5758 -0.0143 -0.9974
H6 -0.9974 -0.5758 0.0143   -0.5758 -0.0143 0.9974
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9263 3.1291 1.8414 1.8414 1.8414
B2 1.9263 1.2028 1.2514 1.2514 1.2514
H3 3.1291 1.2028 2.0470 2.0470 2.0470
H4 1.8414 1.2514 2.0470 1.9948 1.9948
H5 1.8414 1.2514 2.0470 1.9948 1.9948
H6 1.8414 1.2514 2.0470 1.9948 1.9948
Maximum atom distance is 3.1291Å 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 66.976
Li1 B2 H5 66.976 Li1 B2 H6 66.976
Li1 H4 B2 74.311 Li1 H5 B2 74.311
Li1 H6 B2 74.311 H3 B2 H4 113.024
H3 B2 H5 113.024 H3 B2 H6 113.024
H4 B2 H5 105.696 H4 B2 H6 105.696
H5 B2 H6 105.696

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