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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3LYP/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3817   -1.3817 0.0000 0.0000
P2 0.0000 0.0000 0.5518   0.5518 0.0000 0.0000
H3 0.0000 -1.1695 -1.6689   -1.6689 -0.8329 -0.8210
H4 -1.0128 0.5847 -1.6689   -1.6689 1.1274 -0.3108
H5 1.0128 0.5847 -1.6689   -1.6689 -0.2945 1.1318
H6 0.0000 1.2410 1.2128   1.2128 0.8838 0.8712
H7 -1.0747 -0.6205 1.2128   1.2128 0.3125 -1.2010
H8 1.0747 -0.6205 1.2128   1.2128 -1.1964 0.3298
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9335 1.2042 1.2042 1.2042 2.8760 2.8760 2.8760
P2 1.9335 2.5098 2.5098 2.5098 1.4061 1.4061 1.4061
H3 1.2042 2.5098 2.0256 2.0256 3.7569 3.1241 3.1241
H4 1.2042 2.5098 2.0256 2.0256 3.1241 3.1241 3.7569
H5 1.2042 2.5098 2.0256 2.0256 3.1241 3.7569 3.1241
H6 2.8760 1.4061 3.7569 3.1241 3.1241 2.1495 2.1495
H7 2.8760 1.4061 3.1241 3.1241 3.7569 2.1495 2.1495
H8 2.8760 1.4061 3.1241 3.7569 3.1241 2.1495 2.1495
Maximum atom distance is 3.7569Å between atoms H3 and H6.
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 118.040 B1 P2 H7 118.040
B1 P2 H8 118.040 P2 B1 H3 103.798
P2 B1 H4 103.798 P2 B1 H5 103.798
H3 B1 H4 114.499 H3 B1 H5 114.499
H4 B1 H5 114.499 H6 P2 H7 99.702
H6 P2 H8 99.702 H7 P2 H8 99.702

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