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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3981   -1.3981 0.0000 0.0000
P2 0.0000 0.0000 0.5587   0.5587 0.0000 0.0000
H3 0.0000 -1.1701 -1.6799   -1.6799 0.0000 -1.1701
H4 -1.0133 0.5850 -1.6799   -1.6799 -1.0133 0.5850
H5 1.0133 0.5850 -1.6799   -1.6799 1.0133 0.5850
H6 0.0000 1.2448 1.2166   1.2166 0.0000 1.2448
H7 -1.0780 -0.6224 1.2166   1.2166 -1.0780 -0.6224
H8 1.0780 -0.6224 1.2166   1.2166 1.0780 -0.6224
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9567 1.2035 1.2035 1.2035 2.8959 2.8959 2.8959
P2 1.9567 2.5259 2.5259 2.5259 1.4080 1.4080 1.4080
H3 1.2035 2.5259 2.0266 2.0266 3.7711 3.1388 3.1388
H4 1.2035 2.5259 2.0266 2.0266 3.1388 3.1388 3.7711
H5 1.2035 2.5259 2.0266 2.0266 3.1388 3.7711 3.1388
H6 2.8959 1.4080 3.7711 3.1388 3.1388 2.1561 2.1561
H7 2.8959 1.4080 3.1388 3.1388 3.7711 2.1561 2.1561
H8 2.8959 1.4080 3.1388 3.7711 3.1388 2.1561 2.1561
Maximum atom distance is 3.7711Å 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 117.859 B1 P2 H7 117.859
B1 P2 H8 117.859 P2 B1 H3 103.542
P2 B1 H4 103.542 P2 B1 H5 103.542
H3 B1 H4 114.693 H3 B1 H5 114.693
H4 B1 H5 114.693 H6 P2 H7 99.930
H6 P2 H8 99.930 H7 P2 H8 99.930

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