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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

TPSSh/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3878   -1.3878 -0.0000 0.0000
P2 0.0000 0.0000 0.5535   0.5535 0.0000 0.0000
H3 0.0000 -1.1728 -1.6706   -1.6706 1.1728 -0.0000
H4 -1.0157 0.5864 -1.6706   -1.6706 -0.5864 1.0157
H5 1.0157 0.5864 -1.6706   -1.6706 -0.5864 -1.0157
H6 0.0000 1.2422 1.2159   1.2159 -1.2422 0.0000
H7 -1.0758 -0.6211 1.2159   1.2159 0.6211 1.0758
H8 1.0758 -0.6211 1.2159   1.2159 0.6211 -1.0758
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9413 1.2064 1.2064 1.2064 2.8849 2.8849 2.8849
P2 1.9413 2.5144 2.5144 2.5144 1.4078 1.4078 1.4078
H3 1.2064 2.5144 2.0313 2.0313 3.7635 3.1295 3.1295
H4 1.2064 2.5144 2.0313 2.0313 3.1295 3.1295 3.7635
H5 1.2064 2.5144 2.0313 2.0313 3.1295 3.7635 3.1295
H6 2.8849 1.4078 3.7635 3.1295 3.1295 2.1515 2.1515
H7 2.8849 1.4078 3.1295 3.1295 3.7635 2.1515 2.1515
H8 2.8849 1.4078 3.1295 3.7635 3.1295 2.1515 2.1515
Maximum atom distance is 3.7635Å 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 118.068 B1 P2 H7 118.068
B1 P2 H8 118.068 P2 B1 H3 103.557
P2 B1 H4 103.557 P2 B1 H5 103.557
H3 B1 H4 114.681 H3 B1 H5 114.681
H4 B1 H5 114.681 H6 P2 H7 99.666
H6 P2 H8 99.666 H7 P2 H8 99.666

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