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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULLultrafine/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 -1.4681   0.0000 1.4681 -0.0000
P2 0.0000 0.0000 0.5872   0.0000 -0.5872 0.0000
H3 0.0000 -1.1755 -1.7335   -1.1755 1.7335 -0.0000
H4 -1.0180 0.5878 -1.7335   0.5878 1.7335 1.0180
H5 1.0180 0.5878 -1.7335   0.5878 1.7335 -1.0180
H6 0.0000 1.2581 1.2445   1.2581 -1.2445 0.0000
H7 -1.0896 -0.6291 1.2445   -0.6291 -1.2445 1.0896
H8 1.0896 -0.6291 1.2445   -0.6291 -1.2445 -1.0896
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0553 1.2051 1.2051 1.2051 2.9902 2.9902 2.9902
P2 2.0553 2.6015 2.6015 2.6015 1.4195 1.4195 1.4195
H3 1.2051 2.6015 2.0360 2.0360 3.8459 3.2178 3.2178
H4 1.2051 2.6015 2.0360 2.0360 3.2178 3.2178 3.8459
H5 1.2051 2.6015 2.0360 2.0360 3.2178 3.8459 3.2178
H6 2.9902 1.4195 3.8459 3.2178 3.2178 2.1791 2.1791
H7 2.9902 1.4195 3.2178 3.2178 3.8459 2.1791 2.1791
H8 2.9902 1.4195 3.2178 3.8459 3.2178 2.1791 2.1791
Maximum atom distance is 3.8459Å 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 117.585 B1 P2 H7 117.585
B1 P2 H8 117.585 P2 B1 H3 102.724
P2 B1 H4 102.724 P2 B1 H5 102.724
H3 B1 H4 115.292 H3 B1 H5 115.292
H4 B1 H5 115.292 H6 P2 H7 100.274
H6 P2 H8 100.274 H7 P2 H8 100.274

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