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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

G2
This model chemistry uses a geometry from MP2=FULL/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 -1.3872   -1.3872 -0.0000 0.0000
P2 0.0000 0.0000 0.5561   0.5561 0.0000 0.0000
H3 0.0000 -1.1709 -1.6775   -1.6775 1.1709 -0.0000
H4 -1.0140 0.5854 -1.6775   -1.6775 -0.5854 1.0140
H5 1.0140 0.5854 -1.6775   -1.6775 -0.5854 -1.0140
H6 0.0000 1.2425 1.2093   1.2093 -1.2425 0.0000
H7 -1.0761 -0.6213 1.2093   1.2093 0.6213 1.0761
H8 1.0761 -0.6213 1.2093   1.2093 0.6213 -1.0761
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9433 1.2063 1.2063 1.2063 2.8785 2.8785 2.8785
P2 1.9433 2.5219 2.5219 2.5219 1.4038 1.4038 1.4038
H3 1.2063 2.5219 2.0280 2.0280 3.7627 3.1294 3.1294
H4 1.2063 2.5219 2.0280 2.0280 3.1294 3.1294 3.7627
H5 1.2063 2.5219 2.0280 2.0280 3.1294 3.7627 3.1294
H6 2.8785 1.4038 3.7627 3.1294 3.1294 2.1521 2.1521
H7 2.8785 1.4038 3.1294 3.1294 3.7627 2.1521 2.1521
H8 2.8785 1.4038 3.1294 3.7627 3.1294 2.1521 2.1521
Maximum atom distance is 3.7627Å 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 117.411 B1 P2 H7 117.411
B1 P2 H8 117.411 P2 B1 H3 103.190
P2 B1 H4 103.190 P2 B1 H5 103.190
H3 B1 H4 114.955 H3 B1 H5 114.955
H4 B1 H5 114.955 H6 P2 H7 100.492
H6 P2 H8 100.492 H7 P2 H8 100.492

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