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 BH4 (borohydride) 2B2 C2V

1910171554
InChI=1S/BH4/h1H4 INChIKey=RPHDAPRHVMJYOJ-UHFFFAOYSA-N

B2PLYP=FULL/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.1366   0.1366 0.0000 0.0000
H2 0.0000 0.5811 -1.0123   -1.0123 0.0000 0.5811
H3 0.0000 -0.5811 -1.0123   -1.0123 0.0000 -0.5811
H4 -1.0573 0.0000 0.6709   0.6709 -1.0573 0.0000
H5 1.0573 0.0000 0.6709   0.6709 1.0573 0.0000
Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B1 1.2874 1.2874 1.1847 1.1847
H2 1.2874 1.1622 2.0709 2.0709
H3 1.2874 1.1622 2.0709 2.0709
H4 1.1847 2.0709 2.0709 2.1147
H5 1.1847 2.0709 2.0709 2.1147
Maximum atom distance is 2.1147Å between atoms H4 and H5.
picture of 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
H2 B1 H3 53.665 H2 B1 H4 113.732
H2 B1 H5 113.732 H3 B1 H4 113.732
H3 B1 H5 113.732 H4 B1 H5 126.381

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