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 BH3PH3 (borane phosphine) 1A1 C3V

1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=

CCD/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4170   -1.4170 0.0000 -0.0000
P2 0.0000 0.0000 0.5663   0.5663 0.0000 0.0000
H3 0.0000 -1.1875 -1.6954   -1.6954 1.1875 0.0000
H4 -1.0284 0.5938 -1.6954   -1.6954 -0.5938 1.0284
H5 1.0284 0.5938 -1.6954   -1.6954 -0.5938 -1.0284
H6 0.0000 1.2553 1.2253   1.2253 -1.2553 -0.0000
H7 -1.0871 -0.6276 1.2253   1.2253 0.6276 1.0871
H8 1.0871 -0.6276 1.2253   1.2253 0.6276 -1.0871
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9834 1.2197 1.2197 1.2197 2.9253 2.9253 2.9253
P2 1.9834 2.5545 2.5545 2.5545 1.4177 1.4177 1.4177
H3 1.2197 2.5545 2.0568 2.0568 3.8076 3.1664 3.1664
H4 1.2197 2.5545 2.0568 2.0569 3.1664 3.1664 3.8076
H5 1.2197 2.5545 2.0568 2.0569 3.1664 3.8076 3.1664
H6 2.9253 1.4177 3.8076 3.1664 3.1664 2.1742 2.1742
H7 2.9253 1.4177 3.1664 3.1664 3.8076 2.1742 2.1742
H8 2.9253 1.4177 3.1664 3.8076 3.1664 2.1742 2.1742
Maximum atom distance is 3.8076Å between atoms H3 and H6.
picture of borane phosphine
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
B1 P2 H6 117.698 B1 P2 H7 117.698
B1 P2 H8 117.698 P2 B1 H3 103.193
P2 B1 H4 103.193 P2 B1 H5 103.193
H3 B1 H4 114.952 H3 B1 H5 114.952
H4 B1 H5 114.952 H6 P2 H7 100.133
H6 P2 H8 100.133 H7 P2 H8 100.133

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