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=

MP2/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4764   -1.4764 0.0000 -0.0000
P2 0.0000 0.0000 0.5918   0.5918 0.0000 0.0000
H3 0.0000 -1.1799 -1.7483   -1.7483 1.1799 0.0000
H4 -1.0218 0.5899 -1.7483   -1.7483 -0.5899 1.0218
H5 1.0218 0.5899 -1.7483   -1.7483 -0.5899 -1.0218
H6 0.0000 1.2675 1.2497   1.2497 -1.2675 -0.0000
H7 -1.0977 -0.6338 1.2497   1.2497 0.6338 1.0977
H8 1.0977 -0.6338 1.2497   1.2497 0.6338 -1.0977
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0682 1.2108 1.2108 1.2108 3.0064 3.0064 3.0064
P2 2.0682 2.6208 2.6208 2.6208 1.4281 1.4281 1.4281
H3 1.2108 2.6208 2.0436 2.0436 3.8701 3.2390 3.2390
H4 1.2108 2.6208 2.0436 2.0436 3.2390 3.2390 3.8701
H5 1.2108 2.6208 2.0436 2.0436 3.2390 3.8701 3.2390
H6 3.0064 1.4281 3.8701 3.2390 3.2390 2.1954 2.1954
H7 3.0064 1.4281 3.2390 3.2390 3.8701 2.1954 2.1954
H8 3.0064 1.4281 3.2390 3.8701 3.2390 2.1954 2.1954
Maximum atom distance is 3.8701Å 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 117.430 B1 P2 H7 117.430
B1 P2 H8 117.430 P2 B1 H3 102.976
P2 B1 H4 102.976 P2 B1 H5 102.976
H3 B1 H4 115.111 H3 B1 H5 115.111
H4 B1 H5 115.111 H6 P2 H7 100.467
H6 P2 H8 100.467 H7 P2 H8 100.467

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