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=

CCSD(T)/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3908   0.0000 1.3908 -0.0000
P2 0.0000 0.0000 0.5590   0.0000 -0.5590 0.0000
H3 0.0000 -1.1774 -1.6894   -1.1774 1.6894 -0.0000
H4 -1.0197 0.5887 -1.6894   0.5887 1.6894 1.0197
H5 1.0197 0.5887 -1.6894   0.5887 1.6894 -1.0197
H6 0.0000 1.2516 1.2123   1.2516 -1.2123 0.0000
H7 -1.0839 -0.6258 1.2123   -0.6258 -1.2123 1.0839
H8 1.0839 -0.6258 1.2123   -0.6258 -1.2123 -1.0839
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9498 1.2147 1.2147 1.2147 2.8884 2.8884 2.8884
P2 1.9498 2.5380 2.5380 2.5380 1.4118 1.4118 1.4118
H3 1.2147 2.5380 2.0393 2.0393 3.7842 3.1463 3.1463
H4 1.2147 2.5380 2.0393 2.0393 3.1463 3.1463 3.7842
H5 1.2147 2.5380 2.0393 2.0393 3.1463 3.7842 3.1463
H6 2.8884 1.4118 3.7842 3.1463 3.1463 2.1678 2.1678
H7 2.8884 1.4118 3.1463 3.1463 3.7842 2.1678 2.1678
H8 2.8884 1.4118 3.1463 3.7842 3.1463 2.1678 2.1678
Maximum atom distance is 3.7842Å 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 117.565 B1 P2 H7 117.565
B1 P2 H8 117.565 P2 B1 H3 104.230
P2 B1 H4 104.230 P2 B1 H5 104.230
H3 B1 H4 114.165 H3 B1 H5 114.165
H4 B1 H5 114.165 H6 P2 H7 100.299
H6 P2 H8 100.299 H7 P2 H8 100.299

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