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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

M06-2X/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3822   -1.3822 0.0000 0.0000
P2 0.0000 0.0000 0.5507   0.5507 0.0000 0.0000
H3 0.0000 -1.1696 -1.6584   -1.6584 -0.5893 -1.0103
H4 -1.0129 0.5848 -1.6584   -1.6584 -0.5803 1.0155
H5 1.0129 0.5848 -1.6584   -1.6584 1.1696 -0.0052
H6 0.0000 1.2367 1.2087   1.2087 0.6231 1.0682
H7 -1.0710 -0.6183 1.2087   1.2087 -1.2367 0.0055
H8 1.0710 -0.6183 1.2087   1.2087 0.6135 -1.0738
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9328 1.2018 1.2018 1.2018 2.8709 2.8709 2.8709
P2 1.9328 2.4996 2.4996 2.4996 1.4008 1.4008 1.4008
H3 1.2018 2.4996 2.0258 2.0258 3.7430 3.1098 3.1098
H4 1.2018 2.4996 2.0258 2.0258 3.1098 3.1098 3.7430
H5 1.2018 2.4996 2.0258 2.0258 3.1098 3.7430 3.1098
H6 2.8709 1.4008 3.7430 3.1098 3.1098 2.1420 2.1420
H7 2.8709 1.4008 3.1098 3.1098 3.7430 2.1420 2.1420
H8 2.8709 1.4008 3.1098 3.7430 3.1098 2.1420 2.1420
Maximum atom distance is 3.7430Å 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 118.016 B1 P2 H7 118.016
B1 P2 H8 118.016 P2 B1 H3 103.286
P2 B1 H4 103.286 P2 B1 H5 103.286
H3 B1 H4 114.884 H3 B1 H5 114.884
H4 B1 H5 114.884 H6 P2 H7 99.732
H6 P2 H8 99.732 H7 P2 H8 99.732

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