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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBE/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 -1.3803   -1.3803 0.0000 0.0000
P2 0.0000 0.0000 0.5487   0.5487 0.0000 0.0000
H3 0.0000 -1.1798 -1.6701   -1.6701 -0.5945 -1.0191
H4 -1.0217 0.5899 -1.6701   -1.6701 -0.5853 1.0244
H5 1.0217 0.5899 -1.6701   -1.6701 1.1798 -0.0053
H6 0.0000 1.2519 1.2272   1.2272 0.6308 1.0814
H7 -1.0842 -0.6260 1.2272   1.2272 -1.2519 0.0056
H8 1.0842 -0.6260 1.2272   1.2272 0.6211 -1.0870
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9290 1.2149 1.2149 1.2149 2.8924 2.8924 2.8924
P2 1.9290 2.5129 2.5129 2.5129 1.4240 1.4240 1.4240
H3 1.2149 2.5129 2.0435 2.0435 3.7825 3.1426 3.1426
H4 1.2149 2.5129 2.0435 2.0435 3.1426 3.1426 3.7825
H5 1.2149 2.5129 2.0435 2.0435 3.1426 3.7825 3.1426
H6 2.8924 1.4240 3.7825 3.1426 3.1426 2.1684 2.1684
H7 2.8924 1.4240 3.1426 3.1426 3.7825 2.1684 2.1684
H8 2.8924 1.4240 3.1426 3.7825 3.1426 2.1684 2.1684
Maximum atom distance is 3.7825Å 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 118.456 B1 P2 H7 118.456
B1 P2 H8 118.456 P2 B1 H3 103.800
P2 B1 H4 103.800 P2 B1 H5 103.800
H3 B1 H4 114.498 H3 B1 H5 114.498
H4 B1 H5 114.498 H6 P2 H7 99.175
H6 P2 H8 99.175 H7 P2 H8 99.175

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