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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBE1PBE/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3825   -1.3825 -0.0000 0.0000
P2 0.0000 0.0000 0.5521   0.5521 0.0000 0.0000
H3 0.0000 -1.1758 -1.6721   -1.6721 1.1758 -0.0000
H4 -1.0182 0.5879 -1.6721   -1.6721 -0.5879 1.0182
H5 1.0182 0.5879 -1.6721   -1.6721 -0.5879 -1.0182
H6 0.0000 1.2442 1.2157   1.2157 -1.2442 0.0000
H7 -1.0775 -0.6221 1.2157   1.2157 0.6221 1.0775
H8 1.0775 -0.6221 1.2157   1.2157 0.6221 -1.0775
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9346 1.2109 1.2109 1.2109 2.8807 2.8807 2.8807
P2 1.9346 2.5159 2.5159 2.5159 1.4101 1.4101 1.4101
H3 1.2109 2.5159 2.0365 2.0365 3.7677 3.1316 3.1316
H4 1.2109 2.5159 2.0365 2.0365 3.1316 3.1316 3.7677
H5 1.2109 2.5159 2.0365 2.0365 3.1316 3.7677 3.1316
H6 2.8807 1.4101 3.7677 3.1316 3.1316 2.1551 2.1551
H7 2.8807 1.4101 3.1316 3.1316 3.7677 2.1551 2.1551
H8 2.8807 1.4101 3.1316 3.7677 3.1316 2.1551 2.1551
Maximum atom distance is 3.7677Å 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 118.072 B1 P2 H7 118.072
B1 P2 H8 118.072 P2 B1 H3 103.839
P2 B1 H4 103.839 P2 B1 H5 103.839
H3 B1 H4 114.468 H3 B1 H5 114.468
H4 B1 H5 114.468 H6 P2 H7 99.662
H6 P2 H8 99.662 H7 P2 H8 99.662

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