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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

CCD/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 -1.4011   0.0000 1.4011 0.0000
P2 0.0000 0.0000 0.5620   0.0000 -0.5620 -0.0000
H3 0.0000 -1.1691 -1.6835   -1.1691 1.6835 0.0000
H4 -1.0125 0.5845 -1.6835   0.5845 1.6835 1.0125
H5 1.0125 0.5845 -1.6835   0.5845 1.6835 -1.0124
H6 0.0000 1.2381 1.2087   1.2381 -1.2087 -0.0000
H7 -1.0722 -0.6191 1.2087   -0.6191 -1.2087 1.0722
H8 1.0722 -0.6191 1.2087   -0.6191 -1.2087 -1.0722
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9630 1.2027 1.2027 1.2027 2.8886 2.8886 2.8886
P2 1.9630 2.5315 2.5315 2.5315 1.3969 1.3969 1.3969
H3 1.2027 2.5315 2.0249 2.0249 3.7629 3.1332 3.1332
H4 1.2027 2.5315 2.0249 2.0249 3.1332 3.1332 3.7629
H5 1.2027 2.5315 2.0249 2.0249 3.1332 3.7629 3.1332
H6 2.8886 1.3969 3.7629 3.1332 3.1332 2.1445 2.1445
H7 2.8886 1.3969 3.1332 3.1332 3.7629 2.1445 2.1445
H8 2.8886 1.3969 3.1332 3.7629 3.1332 2.1445 2.1445
Maximum atom distance is 3.7629Å 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 117.582 B1 P2 H7 117.582
B1 P2 H8 117.582 P2 B1 H3 103.580
P2 B1 H4 103.580 P2 B1 H5 103.580
H3 B1 H4 114.664 H3 B1 H5 114.664
H4 B1 H5 114.664 H6 P2 H7 100.278
H6 P2 H8 100.278 H7 P2 H8 100.278

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