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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3954   -1.3954 -0.0000 0.0000
P2 0.0000 0.0000 0.5549   0.5549 0.0000 0.0000
H3 0.0000 -1.1736 -1.6748   -1.6748 1.1736 -0.0000
H4 -1.0164 0.5868 -1.6748   -1.6748 -0.5868 1.0164
H5 1.0164 0.5868 -1.6748   -1.6748 -0.5868 -1.0164
H6 0.0000 1.2407 1.2260   1.2260 -1.2407 0.0000
H7 -1.0745 -0.6204 1.2260   1.2260 0.6204 1.0745
H8 1.0745 -0.6204 1.2260   1.2260 0.6204 -1.0745
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9503 1.2064 1.2064 1.2064 2.9001 2.9001 2.9001
P2 1.9503 2.5197 2.5197 2.5197 1.4106 1.4106 1.4106
H3 1.2064 2.5197 2.0328 2.0328 3.7741 3.1425 3.1425
H4 1.2064 2.5197 2.0328 2.0328 3.1425 3.1425 3.7741
H5 1.2064 2.5197 2.0328 2.0328 3.1425 3.7741 3.1425
H6 2.9001 1.4106 3.7741 3.1425 3.1425 2.1490 2.1490
H7 2.9001 1.4106 3.1425 3.1425 3.7741 2.1490 2.1490
H8 2.9001 1.4106 3.1425 3.7741 3.1425 2.1490 2.1490
Maximum atom distance is 3.7741Å 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 118.418 B1 P2 H7 118.418
B1 P2 H8 118.418 P2 B1 H3 103.392
P2 B1 H4 103.392 P2 B1 H5 103.392
H3 B1 H4 114.805 H3 B1 H5 114.805
H4 B1 H5 114.805 H6 P2 H7 99.224
H6 P2 H8 99.224 H7 P2 H8 99.224

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