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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

QCISD/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 -1.4088   0.0000 1.4088 0.0000
P2 0.0000 0.0000 0.5659   0.0000 -0.5659 -0.0000
H3 0.0000 -1.1816 -1.7025   -1.1816 1.7025 0.0000
H4 -1.0233 0.5908 -1.7025   0.5908 1.7025 1.0233
H5 1.0233 0.5908 -1.7025   0.5908 1.7025 -1.0233
H6 0.0000 1.2439 1.2211   1.2439 -1.2211 -0.0000
H7 -1.0772 -0.6219 1.2211   -0.6219 -1.2211 1.0772
H8 1.0772 -0.6219 1.2211   -0.6219 -1.2211 -1.0772
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9746 1.2176 1.2176 1.2176 2.9092 2.9092 2.9092
P2 1.9746 2.5577 2.5577 2.5577 1.4059 1.4059 1.4059
H3 1.2176 2.5577 2.0467 2.0467 3.7988 3.1657 3.1657
H4 1.2176 2.5577 2.0467 2.0467 3.1657 3.1657 3.7988
H5 1.2176 2.5577 2.0467 2.0467 3.1657 3.7988 3.1657
H6 2.9092 1.4059 3.7988 3.1657 3.1657 2.1545 2.1545
H7 2.9092 1.4059 3.1657 3.1657 3.7988 2.1545 2.1545
H8 2.9092 1.4059 3.1657 3.7988 3.1657 2.1545 2.1545
Maximum atom distance is 3.7988Å 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 117.778 B1 P2 H7 117.778
B1 P2 H8 117.778 P2 B1 H3 103.962
P2 B1 H4 103.962 P2 B1 H5 103.962
H3 B1 H4 114.373 H3 B1 H5 114.373
H4 B1 H5 114.373 H6 P2 H7 100.032
H6 P2 H8 100.032 H7 P2 H8 100.032

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