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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP2/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3849   -1.3849 0.0000 0.0000
P2 0.0000 0.0000 0.5561   0.5561 0.0000 0.0000
H3 0.0000 -1.1705 -1.6730   -1.6730 -1.1705 0.0000
H4 -1.0137 0.5853 -1.6730   -1.6730 0.5853 -1.0137
H5 1.0137 0.5853 -1.6730   -1.6730 0.5853 1.0137
H6 0.0000 1.2415 1.2006   1.2006 1.2415 0.0000
H7 -1.0752 -0.6208 1.2006   1.2006 -0.6208 -1.0752
H8 1.0752 -0.6208 1.2006   1.2006 -0.6208 1.0752
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9410 1.2055 1.2055 1.2055 2.8682 2.8682 2.8682
P2 1.9410 2.5178 2.5178 2.5178 1.3988 1.3988 1.3988
H3 1.2055 2.5178 2.0274 2.0274 3.7518 3.1171 3.1171
H4 1.2055 2.5178 2.0274 2.0274 3.1171 3.1171 3.7518
H5 1.2055 2.5178 2.0274 2.0274 3.1171 3.7518 3.1171
H6 2.8682 1.3988 3.7518 3.1171 3.1171 2.1503 2.1503
H7 2.8682 1.3988 3.1171 3.1171 3.7518 2.1503 2.1503
H8 2.8682 1.3988 3.1171 3.7518 3.1171 2.1503 2.1503
Maximum atom distance is 3.7518Å 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 117.436 B1 P2 H7 117.436
B1 P2 H8 117.436 P2 B1 H3 103.829
P2 B1 H4 103.829 P2 B1 H5 103.829
H3 B1 H4 114.475 H3 B1 H5 114.475
H4 B1 H5 114.475 H6 P2 H7 100.461
H6 P2 H8 100.461 H7 P2 H8 100.460

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