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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

QCISD(T)/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3919   -1.3919 0.0000 0.0000
P2 0.0000 0.0000 0.5560   0.5560 0.0000 0.0000
H3 0.0000 -1.1742 -1.6718   -1.6718 -1.1742 0.0000
H4 -1.0169 0.5871 -1.6718   -1.6718 0.5871 -1.0169
H5 1.0169 0.5871 -1.6718   -1.6718 0.5871 1.0169
H6 0.0000 1.2433 1.2118   1.2118 1.2433 0.0000
H7 -1.0767 -0.6217 1.2118   1.2118 -0.6217 -1.0767
H8 1.0767 -0.6217 1.2118   1.2118 -0.6217 1.0767
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9479 1.2071 1.2071 1.2071 2.8853 2.8853 2.8853
P2 1.9479 2.5182 2.5182 2.5182 1.4057 1.4057 1.4057
H3 1.2071 2.5182 2.0338 2.0338 3.7629 3.1273 3.1273
H4 1.2071 2.5182 2.0338 2.0338 3.1273 3.1273 3.7629
H5 1.2071 2.5182 2.0338 2.0338 3.1273 3.7629 3.1273
H6 2.8853 1.4057 3.7629 3.1273 3.1273 2.1535 2.1535
H7 2.8853 1.4057 3.1273 3.1273 3.7629 2.1535 2.1535
H8 2.8853 1.4057 3.1273 3.7629 3.1273 2.1535 2.1535
Maximum atom distance is 3.7629Å 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 117.812 B1 P2 H7 117.812
B1 P2 H8 117.812 P2 B1 H3 103.406
P2 B1 H4 103.406 P2 B1 H5 103.406
H3 B1 H4 114.794 H3 B1 H5 114.794
H4 B1 H5 114.794 H6 P2 H7 99.989
H6 P2 H8 99.989 H7 P2 H8 99.989

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