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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/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 -1.4244   -1.4244 0.0000 0.0000
B2 0.0000 0.0000 0.5046   0.5046 0.0000 0.0000
H3 0.0000 0.0000 1.7156   1.7156 0.0000 0.0000
H4 0.0000 1.1617 0.0116   0.0116 -0.4653 1.0644
H5 1.0060 -0.5808 0.0116   0.0116 1.1545 -0.1292
H6 -1.0060 -0.5808 0.0116   0.0116 -0.6891 -0.9352
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9290 3.1400 1.8470 1.8470 1.8470
B2 1.9290 1.2110 1.2620 1.2620 1.2620
H3 3.1400 1.2110 2.0623 2.0623 2.0623
H4 1.8470 1.2620 2.0623 2.0121 2.0121
H5 1.8470 1.2620 2.0623 2.0121 2.0121
H6 1.8470 1.2620 2.0623 2.0121 2.0121
Maximum atom distance is 3.1400Å 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 67.004
Li1 B2 H5 67.004 Li1 B2 H6 67.004
Li1 H4 B2 74.024 Li1 H5 B2 74.024
Li1 H6 B2 74.024 H3 B2 H4 112.996
H3 B2 H5 112.996 H3 B2 H6 112.996
H4 B2 H5 105.728 H4 B2 H6 105.728
H5 B2 H6 105.728

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