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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3LYP/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3992   -1.3992 0.0000 0.0000
P2 0.0000 0.0000 0.5581   0.5581 0.0000 0.0000
H3 0.0000 -1.1712 -1.6828   -1.6828 -1.0087 -0.5952
H4 -1.0143 0.5856 -1.6828   -1.6828 1.0199 -0.5760
H5 1.0143 0.5856 -1.6828   -1.6828 -0.0111 1.1712
H6 0.0000 1.2473 1.2240   1.2240 1.0742 0.6339
H7 -1.0802 -0.6236 1.2240   1.2240 0.0119 -1.2472
H8 1.0802 -0.6236 1.2240   1.2240 -1.0861 0.6133
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9573 1.2051 1.2051 1.2051 2.9046 2.9046 2.9046
P2 1.9573 2.5285 2.5285 2.5285 1.4139 1.4139 1.4139
H3 1.2051 2.5285 2.0287 2.0287 3.7814 3.1490 3.1490
H4 1.2051 2.5285 2.0287 2.0287 3.1490 3.1490 3.7814
H5 1.2051 2.5285 2.0287 2.0287 3.1490 3.7814 3.1490
H6 2.9046 1.4139 3.7814 3.1490 3.1490 2.1603 2.1603
H7 2.9046 1.4139 3.1490 3.1490 3.7814 2.1603 2.1603
H8 2.9046 1.4139 3.1490 3.7814 3.1490 2.1603 2.1603
Maximum atom distance is 3.7814Å 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 118.097 B1 P2 H7 118.097
B1 P2 H8 118.097 P2 B1 H3 103.611
P2 B1 H4 103.611 P2 B1 H5 103.611
H3 B1 H4 114.641 H3 B1 H5 114.641
H4 B1 H5 114.641 H6 P2 H7 99.630
H6 P2 H8 99.630 H7 P2 H8 99.630

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