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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULL/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4668   0.0000 1.4668 0.0000
P2 0.0000 0.0000 0.5867   0.0000 -0.5867 -0.0000
H3 0.0000 -1.1746 -1.7388   -1.1746 1.7388 0.0000
H4 -1.0173 0.5873 -1.7388   0.5873 1.7388 1.0173
H5 1.0173 0.5873 -1.7388   0.5873 1.7388 -1.0173
H6 0.0000 1.2629 1.2501   1.2629 -1.2501 -0.0000
H7 -1.0937 -0.6315 1.2501   -0.6315 -1.2501 1.0937
H8 1.0937 -0.6315 1.2501   -0.6315 -1.2501 -1.0937
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0535 1.2057 1.2057 1.2057 2.9961 2.9961 2.9961
P2 2.0535 2.6053 2.6053 2.6053 1.4266 1.4266 1.4266
H3 1.2057 2.6053 2.0345 2.0345 3.8569 3.2288 3.2288
H4 1.2057 2.6053 2.0345 2.0345 3.2288 3.2288 3.8569
H5 1.2057 2.6053 2.0345 2.0345 3.2288 3.8569 3.2288
H6 2.9961 1.4266 3.8569 3.2288 3.2288 2.1875 2.1875
H7 2.9961 1.4266 3.2288 3.2288 3.8569 2.1875 2.1875
H8 2.9961 1.4266 3.2288 3.8569 3.2288 2.1875 2.1875
Maximum atom distance is 3.8569Å 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 117.714 B1 P2 H7 117.714
B1 P2 H8 117.714 P2 B1 H3 103.041
P2 B1 H4 103.041 P2 B1 H5 103.041
H3 B1 H4 115.064 H3 B1 H5 115.064
H4 B1 H5 115.064 H6 P2 H7 100.112
H6 P2 H8 100.112 H7 P2 H8 100.112

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