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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3LYP/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 -1.4020   0.0000 1.4020 0.0000
P2 0.0000 0.0000 0.5585   0.0000 -0.5585 -0.0000
H3 0.0000 -1.1749 -1.6861   -1.1749 1.6861 0.0000
H4 -1.0175 0.5874 -1.6861   0.5874 1.6861 1.0175
H5 1.0175 0.5874 -1.6861   0.5874 1.6861 -1.0175
H6 0.0000 1.2412 1.2304   1.2412 -1.2304 -0.0000
H7 -1.0749 -0.6206 1.2304   -0.6206 -1.2304 1.0749
H8 1.0749 -0.6206 1.2304   -0.6206 -1.2304 -1.0749
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9604 1.2087 1.2087 1.2087 2.9103 2.9103 2.9103
P2 1.9604 2.5334 2.5334 2.5334 1.4114 1.4114 1.4114
H3 1.2087 2.5334 2.0350 2.0350 3.7873 3.1573 3.1573
H4 1.2087 2.5334 2.0350 2.0350 3.1573 3.1573 3.7873
H5 1.2087 2.5334 2.0350 2.0350 3.1573 3.7873 3.1573
H6 2.9103 1.4114 3.7873 3.1573 3.1573 2.1499 2.1499
H7 2.9103 1.4114 3.1573 3.1573 3.7873 2.1499 2.1499
H8 2.9103 1.4114 3.1573 3.7873 3.1573 2.1499 2.1499
Maximum atom distance is 3.7873Å 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 118.430 B1 P2 H7 118.430
B1 P2 H8 118.430 P2 B1 H3 103.595
P2 B1 H4 103.595 P2 B1 H5 103.595
H3 B1 H4 114.653 H3 B1 H5 114.653
H4 B1 H5 114.653 H6 P2 H7 99.208
H6 P2 H8 99.208 H7 P2 H8 99.208

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