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/LANL2DZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4840   0.0000 -1.4840 0.0000
P2 0.0000 0.0000 0.5970   0.0000 0.5970 0.0000
H3 0.0000 -1.1847 -1.7614   -1.1847 -1.7614 0.0000
H4 -1.0260 0.5923 -1.7614   0.5923 -1.7614 -1.0260
H5 1.0260 0.5923 -1.7614   0.5923 -1.7614 1.0260
H6 0.0000 1.2630 1.2496   1.2630 1.2496 0.0000
H7 -1.0938 -0.6315 1.2496   -0.6315 1.2496 -1.0938
H8 1.0938 -0.6315 1.2496   -0.6315 1.2496 1.0938
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0810 1.2167 1.2167 1.2167 3.0113 3.0113 3.0113
P2 2.0810 2.6392 2.6392 2.6392 1.4217 1.4217 1.4217
H3 1.2167 2.6392 2.0520 2.0520 3.8804 3.2509 3.2509
H4 1.2167 2.6392 2.0520 2.0520 3.2509 3.2509 3.8804
H5 1.2167 2.6392 2.0520 2.0520 3.2509 3.8804 3.2509
H6 3.0113 1.4217 3.8804 3.2509 3.2509 2.1876 2.1876
H7 3.0113 1.4217 3.2509 3.2509 3.8804 2.1876 2.1876
H8 3.0113 1.4217 3.2509 3.8804 3.2509 2.1876 2.1876
Maximum atom distance is 3.8804Å 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 117.326 B1 P2 H7 117.326
B1 P2 H8 117.326 P2 B1 H3 103.176
P2 B1 H4 103.176 P2 B1 H5 103.176
H3 B1 H4 114.965 H3 B1 H5 114.965
H4 B1 H5 114.965 H6 P2 H7 100.598
H6 P2 H8 100.598 H7 P2 H8 100.598

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