return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for LiBH4 (Lithium borohydride) 1A1 C3V

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

MP4=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 -1.4218   -1.4218 -0.0000 0.0000
B2 0.0000 0.0000 0.5040   0.5040 0.0000 0.0000
H3 0.0000 0.0000 1.7100   1.7100 0.0000 0.0000
H4 0.0000 1.1557 0.0118   0.0118 -1.1557 0.0000
H5 1.0009 -0.5779 0.0118   0.0118 0.5779 -1.0009
H6 -1.0009 -0.5779 0.0118   0.0118 0.5779 1.0009
Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li1 1.9258 3.1318 1.8414 1.8414 1.8414
B2 1.9258 1.2061 1.2562 1.2562 1.2562
H3 3.1318 1.2061 2.0542 2.0542 2.0542
H4 1.8414 1.2562 2.0542 2.0018 2.0018
H5 1.8414 1.2562 2.0542 2.0018 2.0018
H6 1.8414 1.2562 2.0542 2.0018 2.0018
Maximum atom distance is 3.1318Å 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 66.933
Li1 B2 H5 66.933 Li1 B2 H6 66.933
Li1 H4 B2 74.192 Li1 H5 B2 74.192
Li1 H6 B2 74.192 H3 B2 H4 113.067
H3 B2 H5 113.067 H3 B2 H6 113.067
H4 B2 H5 105.648 H4 B2 H6 105.648
H5 B2 H6 105.648

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