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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBE/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3937   0.0000 1.3937 0.0000
P2 0.0000 0.0000 0.5550   0.0000 -0.5550 -0.0000
H3 0.0000 -1.1403 -1.6843   -1.1403 1.6843 0.0000
H4 -0.9875 0.5702 -1.6843   0.5702 1.6843 0.9875
H5 0.9875 0.5702 -1.6843   0.5702 1.6843 -0.9875
H6 0.0000 1.2384 1.2323   1.2384 -1.2323 -0.0000
H7 -1.0724 -0.6192 1.2323   -0.6192 -1.2323 1.0724
H8 1.0724 -0.6192 1.2323   -0.6192 -1.2323 -1.0724
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9487 1.1768 1.1768 1.1768 2.9034 2.9034 2.9034
P2 1.9487 2.5129 2.5129 2.5129 1.4115 1.4115 1.4115
H3 1.1768 2.5129 1.9751 1.9751 3.7636 3.1510 3.1510
H4 1.1768 2.5129 1.9751 1.9751 3.1510 3.1510 3.7636
H5 1.1768 2.5129 1.9751 1.9751 3.1510 3.7636 3.1510
H6 2.9034 1.4115 3.7636 3.1510 3.1510 2.1449 2.1449
H7 2.9034 1.4115 3.1510 3.1510 3.7636 2.1449 2.1449
H8 2.9034 1.4115 3.1510 3.7636 3.1510 2.1449 2.1449
Maximum atom distance is 3.7636Å 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 118.679 B1 P2 H7 118.679
B1 P2 H8 118.679 P2 B1 H3 104.296
P2 B1 H4 104.296 P2 B1 H5 104.296
H3 B1 H4 114.113 H3 B1 H5 114.113
H4 B1 H5 114.113 H6 P2 H7 98.891
H6 P2 H8 98.891 H7 P2 H8 98.891

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