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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBE/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3848   -1.3848 0.0000 0.0000
P2 0.0000 0.0000 0.5493   0.5493 0.0000 0.0000
H3 0.0000 -1.1819 -1.6727   -1.6727 -0.5285 -1.0571
H4 -1.0235 0.5909 -1.6727   -1.6727 -0.6512 0.9863
H5 1.0235 0.5909 -1.6727   -1.6727 1.1797 0.0708
H6 0.0000 1.2484 1.2340   1.2340 0.5583 1.1166
H7 -1.0811 -0.6242 1.2340   1.2340 -1.2461 -0.0748
H8 1.0811 -0.6242 1.2340   1.2340 0.6878 -1.0418
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9341 1.2164 1.2164 1.2164 2.9011 2.9011 2.9011
P2 1.9341 2.5168 2.5168 2.5168 1.4238 1.4238 1.4238
H3 1.2164 2.5168 2.0471 2.0471 3.7888 3.1509 3.1509
H4 1.2164 2.5168 2.0471 2.0471 3.1509 3.1509 3.7888
H5 1.2164 2.5168 2.0471 2.0471 3.1509 3.7888 3.1509
H6 2.9011 1.4238 3.7888 3.1509 3.1509 2.1622 2.1622
H7 2.9011 1.4238 3.1509 3.1509 3.7888 2.1622 2.1622
H8 2.9011 1.4238 3.1509 3.7888 3.1509 2.1622 2.1622
Maximum atom distance is 3.7888Å 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 118.740 B1 P2 H7 118.740
B1 P2 H8 118.740 P2 B1 H3 103.691
P2 B1 H4 103.691 P2 B1 H5 103.691
H3 B1 H4 114.580 H3 B1 H5 114.580
H4 B1 H5 114.580 H6 P2 H7 98.812
H6 P2 H8 98.812 H7 P2 H8 98.812

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