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=

MP2=FULL/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4005   -1.4005 0.0000 -0.0000
P2 0.0000 0.0000 0.5629   0.5629 0.0000 0.0000
H3 0.0000 -1.1762 -1.6936   -1.6936 1.1762 0.0000
H4 -1.0186 0.5881 -1.6936   -1.6936 -0.5881 1.0186
H5 1.0186 0.5881 -1.6936   -1.6936 -0.5881 -1.0186
H6 0.0000 1.2395 1.2131   1.2131 -1.2395 -0.0000
H7 -1.0734 -0.6198 1.2131   1.2131 0.6197 1.0734
H8 1.0734 -0.6198 1.2131   1.2131 0.6198 -1.0734
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9635 1.2121 1.2121 1.2121 2.8926 2.8926 2.8926
P2 1.9635 2.5446 2.5446 2.5446 1.3997 1.3997 1.3997
H3 1.2121 2.5446 2.0372 2.0372 3.7794 3.1481 3.1481
H4 1.2121 2.5446 2.0372 2.0372 3.1481 3.1481 3.7794
H5 1.2121 2.5446 2.0372 2.0372 3.1481 3.7794 3.1481
H6 2.8926 1.3997 3.7794 3.1481 3.1481 2.1469 2.1469
H7 2.8926 1.3997 3.1481 3.1481 3.7794 2.1469 2.1469
H8 2.8926 1.3997 3.1481 3.7794 3.1481 2.1469 2.1469
Maximum atom distance is 3.7794Å between atoms H4 and H8.
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 117.678 B1 P2 H7 117.678
B1 P2 H8 117.678 P2 B1 H3 103.990
P2 B1 H4 103.990 P2 B1 H5 103.990
H3 B1 H4 114.352 H3 B1 H5 114.352
H4 B1 H5 114.352 H6 P2 H7 100.157
H6 P2 H8 100.157 H7 P2 H8 100.157

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