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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

QCISD(T)/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3923   0.0000 1.3923 -0.0000
P2 0.0000 0.0000 0.5559   0.0000 -0.5559 0.0000
H3 0.0000 -1.1755 -1.6708   -1.1755 1.6708 -0.0000
H4 -1.0180 0.5878 -1.6708   0.5878 1.6708 1.0180
H5 1.0180 0.5878 -1.6708   0.5878 1.6708 -1.0180
H6 0.0000 1.2438 1.2118   1.2438 -1.2118 0.0000
H7 -1.0772 -0.6219 1.2118   -0.6219 -1.2118 1.0772
H8 1.0772 -0.6219 1.2118   -0.6219 -1.2118 -1.0772
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9482 1.2080 1.2080 1.2080 2.8859 2.8859 2.8859
P2 1.9482 2.5179 2.5179 2.5179 1.4062 1.4062 1.4062
H3 1.2080 2.5179 2.0360 2.0360 3.7633 3.1267 3.1267
H4 1.2080 2.5179 2.0360 2.0360 3.1267 3.1267 3.7633
H5 1.2080 2.5179 2.0360 2.0360 3.1267 3.7633 3.1267
H6 2.8859 1.4062 3.7633 3.1267 3.1267 2.1544 2.1544
H7 2.8859 1.4062 3.1267 3.1267 3.7633 2.1544 2.1544
H8 2.8859 1.4062 3.1267 3.7633 3.1267 2.1544 2.1544
Maximum atom distance is 3.7633Å 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 117.804 B1 P2 H7 117.804
B1 P2 H8 117.804 P2 B1 H3 103.326
P2 B1 H4 103.326 P2 B1 H5 103.326
H3 B1 H4 114.854 H3 B1 H5 114.854
H4 B1 H5 114.854 H6 P2 H7 99.999
H6 P2 H8 99.999 H7 P2 H8 99.999

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