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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

CCSD(T)/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3936   0.0000 1.3936 0.0000
P2 0.0000 0.0000 0.5593   0.0000 -0.5593 -0.0000
H3 0.0000 -1.1748 -1.6814   -1.1748 1.6814 0.0000
H4 -1.0174 0.5874 -1.6814   0.5874 1.6814 1.0174
H5 1.0174 0.5874 -1.6814   0.5874 1.6814 -1.0174
H6 0.0000 1.2442 1.2076   1.2442 -1.2076 -0.0000
H7 -1.0775 -0.6221 1.2076   -0.6221 -1.2076 1.0775
H8 1.0775 -0.6221 1.2076   -0.6221 -1.2076 -1.0775
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9529 1.2095 1.2095 1.2095 2.8835 2.8835 2.8835
P2 1.9529 2.5300 2.5300 2.5300 1.4029 1.4029 1.4029
H3 1.2095 2.5300 2.0347 2.0347 3.7679 3.1325 3.1325
H4 1.2095 2.5300 2.0347 2.0347 3.1325 3.1325 3.7679
H5 1.2095 2.5300 2.0347 2.0347 3.1325 3.7679 3.1325
H6 2.8835 1.4029 3.7679 3.1325 3.1325 2.1550 2.1550
H7 2.8835 1.4029 3.1325 3.1325 3.7679 2.1550 2.1550
H8 2.8835 1.4029 3.1325 3.7679 3.1325 2.1550 2.1550
Maximum atom distance is 3.7679Å 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 117.522 B1 P2 H7 117.522
B1 P2 H8 117.522 P2 B1 H3 103.763
P2 B1 H4 103.763 P2 B1 H5 103.763
H3 B1 H4 114.526 H3 B1 H5 114.526
H4 B1 H5 114.526 H6 P2 H7 100.352
H6 P2 H8 100.352 H7 P2 H8 100.352

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