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Geometry for LiBH4 (Lithium borohydride) 1A1 C3V

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

M06-2X/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4097   -1.4097 0.0000 0.0000
B2 0.0000 0.0000 0.5006   0.5006 0.0000 0.0000
H3 0.0000 0.0000 1.6912   1.6912 0.0000 0.0000
H4 0.0000 1.1420 0.0117   0.0117 0.2770 1.1079
H5 0.9890 -0.5710 0.0117   0.0117 0.8210 -0.7938
H6 -0.9890 -0.5710 0.0117   0.0117 -1.0979 -0.3141
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9103 3.1009 1.8233 1.8233 1.8233
B2 1.9103 1.1906 1.2422 1.2422 1.2422
H3 3.1009 1.1906 2.0309 2.0309 2.0309
H4 1.8233 1.2422 2.0309 1.9779 1.9779
H5 1.8233 1.2422 2.0309 1.9779 1.9779
H6 1.8233 1.2422 2.0309 1.9779 1.9779
Maximum atom distance is 3.1009Å 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 66.824
Li1 B2 H5 66.824 Li1 B2 H6 66.824
Li1 H4 B2 74.398 Li1 H5 B2 74.398
Li1 H6 B2 74.398 H3 B2 H4 113.176
H3 B2 H5 113.176 H3 B2 H6 113.176
H4 B2 H5 105.525 H4 B2 H6 105.525
H5 B2 H6 105.526

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