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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULL/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3791   -1.3791 0.0000 0.0000
P2 0.0000 0.0000 0.5512   0.5512 0.0000 0.0000
H3 0.0000 -1.1674 -1.6633   -1.6633 -0.7688 -0.8786
H4 -1.0110 0.5837 -1.6633   -1.6633 -0.3765 1.1051
H5 1.0110 0.5837 -1.6633   -1.6633 1.1453 -0.2265
H6 0.0000 1.2379 1.2059   1.2059 0.8152 0.9316
H7 -1.0721 -0.6190 1.2059   1.2059 -1.2144 0.2401
H8 1.0721 -0.6190 1.2059   1.2059 0.3992 -1.1718
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9302 1.2015 1.2015 1.2015 2.8661 2.8661 2.8661
P2 1.9302 2.5034 2.5034 2.5034 1.4004 1.4004 1.4004
H3 1.2015 2.5034 2.0221 2.0221 3.7441 3.1117 3.1117
H4 1.2015 2.5034 2.0221 2.0221 3.1117 3.1117 3.7441
H5 1.2015 2.5034 2.0221 2.0221 3.1117 3.7441 3.1117
H6 2.8661 1.4004 3.7441 3.1117 3.1117 2.1441 2.1441
H7 2.8661 1.4004 3.1117 3.1117 3.7441 2.1441 2.1441
H8 2.8661 1.4004 3.1117 3.7441 3.1117 2.1441 2.1441
Maximum atom distance is 3.7441Å 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 117.876 B1 P2 H7 117.876
B1 P2 H8 117.876 P2 B1 H3 103.683
P2 B1 H4 103.683 P2 B1 H5 103.683
H3 B1 H4 114.586 H3 B1 H5 114.586
H4 B1 H5 114.586 H6 P2 H7 99.908
H6 P2 H8 99.908 H7 P2 H8 99.908

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