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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3LYP/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3934   -1.3934 0.0000 0.0000
P2 0.0000 0.0000 0.5565   0.5565 0.0000 0.0000
H3 0.0000 -1.1717 -1.6830   -1.6830 -1.1717 0.0000
H4 -1.0147 0.5858 -1.6830   -1.6830 0.5858 -1.0147
H5 1.0147 0.5858 -1.6830   -1.6830 0.5858 1.0147
H6 0.0000 1.2434 1.2227   1.2227 1.2434 0.0000
H7 -1.0768 -0.6217 1.2227   1.2227 -0.6217 -1.0768
H8 1.0768 -0.6217 1.2227   1.2227 -0.6217 1.0768
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9500 1.2069 1.2069 1.2069 2.8966 2.8966 2.8966
P2 1.9500 2.5275 2.5275 2.5275 1.4106 1.4106 1.4106
H3 1.2069 2.5275 2.0294 2.0294 3.7783 3.1472 3.1472
H4 1.2069 2.5275 2.0294 2.0294 3.1472 3.1472 3.7783
H5 1.2069 2.5275 2.0294 2.0294 3.1472 3.7783 3.1472
H6 2.8966 1.4106 3.7783 3.1472 3.1472 2.1536 2.1536
H7 2.8966 1.4106 3.1472 3.1472 3.7783 2.1536 2.1536
H8 2.8966 1.4106 3.1472 3.7783 3.1472 2.1536 2.1536
Maximum atom distance is 3.7783Å 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 118.180 B1 P2 H7 118.180
B1 P2 H8 118.180 P2 B1 H3 103.882
P2 B1 H4 103.882 P2 B1 H5 103.882
H3 B1 H4 114.435 H3 B1 H5 114.435
H4 B1 H5 114.435 H6 P2 H7 99.525
H6 P2 H8 99.525 H7 P2 H8 99.525

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