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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP2=FULL/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3860   -1.3860 0.0000 0.0000
P2 0.0000 0.0000 0.5561   0.5561 0.0000 0.0000
H3 0.0000 -1.1663 -1.6713   -1.6713 -1.1663 0.0000
H4 -1.0100 0.5831 -1.6713   -1.6713 0.5831 -1.0100
H5 1.0100 0.5831 -1.6713   -1.6713 0.5831 1.0100
H6 0.0000 1.2359 1.2009   1.2009 1.2359 0.0000
H7 -1.0703 -0.6179 1.2009   1.2009 -0.6179 -1.0703
H8 1.0703 -0.6179 1.2009   1.2009 -0.6179 1.0703
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9421 1.2007 1.2007 1.2007 2.8670 2.8670 2.8670
P2 1.9421 2.5142 2.5142 2.5142 1.3940 1.3940 1.3940
H3 1.2007 2.5142 2.0201 2.0201 3.7443 3.1137 3.1137
H4 1.2007 2.5142 2.0201 2.0201 3.1137 3.1137 3.7443
H5 1.2007 2.5142 2.0201 2.0201 3.1137 3.7443 3.1137
H6 2.8670 1.3940 3.7443 3.1137 3.1137 2.1406 2.1406
H7 2.8670 1.3940 3.1137 3.1137 3.7443 2.1406 2.1406
H8 2.8670 1.3940 3.1137 3.7443 3.1137 2.1406 2.1406
Maximum atom distance is 3.7443Å 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 117.552 B1 P2 H7 117.552
B1 P2 H8 117.552 P2 B1 H3 103.742
P2 B1 H4 103.742 P2 B1 H5 103.742
H3 B1 H4 114.541 H3 B1 H5 114.541
H4 B1 H5 114.541 H6 P2 H7 100.316
H6 P2 H8 100.316 H7 P2 H8 100.316

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