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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP2/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4016   0.0000 1.4016 -0.0000
P2 0.0000 0.0000 0.5635   0.0000 -0.5635 0.0000
H3 0.0000 -1.1764 -1.6947   -1.1764 1.6947 -0.0000
H4 -1.0188 0.5882 -1.6947   0.5882 1.6947 1.0188
H5 1.0188 0.5882 -1.6947   0.5882 1.6947 -1.0188
H6 0.0000 1.2399 1.2131   1.2399 -1.2131 0.0000
H7 -1.0738 -0.6199 1.2131   -0.6199 -1.2131 1.0738
H8 1.0738 -0.6199 1.2131   -0.6199 -1.2131 -1.0738
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9652 1.2124 1.2124 1.2124 2.8938 2.8938 2.8938
P2 1.9652 2.5463 2.5463 2.5463 1.3998 1.3998 1.3998
H3 1.2124 2.5463 2.0376 2.0376 3.7807 3.1493 3.1493
H4 1.2124 2.5463 2.0376 2.0376 3.1493 3.1493 3.7807
H5 1.2124 2.5463 2.0376 2.0376 3.1493 3.7807 3.1493
H6 2.8938 1.3998 3.7807 3.1493 3.1493 2.1476 2.1476
H7 2.8938 1.3998 3.1493 3.1493 3.7807 2.1476 2.1476
H8 2.8938 1.3998 3.1493 3.7807 3.1493 2.1476 2.1476
Maximum atom distance is 3.7807Å 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 117.650 B1 P2 H7 117.650
B1 P2 H8 117.650 P2 B1 H3 103.988
P2 B1 H4 103.988 P2 B1 H5 103.988
H3 B1 H4 114.353 H3 B1 H5 114.353
H4 B1 H5 114.353 H6 P2 H7 100.192
H6 P2 H8 100.192 H7 P2 H8 100.192

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