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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

CCSD(T)/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4138   -1.4138 -0.0000 0.0000
P2 0.0000 0.0000 0.5642   0.5642 0.0000 0.0000
H3 0.0000 -1.1909 -1.6918   -1.6918 1.1909 -0.0000
H4 -1.0314 0.5955 -1.6918   -1.6918 -0.5954 1.0314
H5 1.0314 0.5955 -1.6918   -1.6918 -0.5955 -1.0313
H6 0.0000 1.2525 1.2274   1.2274 -1.2525 0.0000
H7 -1.0847 -0.6262 1.2274   1.2274 0.6262 1.0847
H8 1.0847 -0.6262 1.2274   1.2274 0.6262 -1.0847
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9780 1.2229 1.2229 1.2229 2.9231 2.9231 2.9231
P2 1.9780 2.5510 2.5510 2.5510 1.4172 1.4172 1.4172
H3 1.2229 2.5510 2.0627 2.0627 3.8068 3.1650 3.1650
H4 1.2229 2.5510 2.0627 2.0627 3.1650 3.1650 3.8068
H5 1.2229 2.5510 2.0627 2.0627 3.1650 3.8068 3.1650
H6 2.9231 1.4172 3.8068 3.1650 3.1650 2.1693 2.1693
H7 2.9231 1.4172 3.1650 3.1650 3.8068 2.1693 2.1693
H8 2.9231 1.4172 3.1650 3.8068 3.1650 2.1693 2.1693
Maximum atom distance is 3.8068Å 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 117.904 B1 P2 H7 117.903
B1 P2 H8 117.903 P2 B1 H3 103.140
P2 B1 H4 103.140 P2 B1 H5 103.140
H3 B1 H4 114.992 H3 B1 H5 114.992
H4 B1 H5 114.992 H6 P2 H7 99.874
H6 P2 H8 99.874 H7 P2 H8 99.874

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