return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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 -1.3846   0.0000 1.3846 -0.0000
P2 0.0000 0.0000 0.5495   0.0000 -0.5495 0.0000
H3 0.0000 -1.1830 -1.6751   -1.1830 1.6751 -0.0000
H4 -1.0245 0.5915 -1.6751   0.5915 1.6751 1.0245
H5 1.0245 0.5915 -1.6751   0.5915 1.6751 -1.0245
H6 0.0000 1.2476 1.2356   1.2476 -1.2356 0.0000
H7 -1.0804 -0.6238 1.2356   -0.6238 -1.2356 1.0804
H8 1.0804 -0.6238 1.2356   -0.6238 -1.2356 -1.0804
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9341 1.2181 1.2181 1.2181 2.9020 2.9020 2.9020
P2 1.9341 2.5195 2.5195 2.5195 1.4238 1.4238 1.4238
H3 1.2181 2.5195 2.0490 2.0490 3.7920 3.1547 3.1547
H4 1.2181 2.5195 2.0490 2.0490 3.1547 3.1547 3.7920
H5 1.2181 2.5195 2.0490 2.0490 3.1547 3.7920 3.1547
H6 2.9020 1.4238 3.7920 3.1547 3.1547 2.1608 2.1608
H7 2.9020 1.4238 3.1547 3.1547 3.7920 2.1608 2.1608
H8 2.9020 1.4238 3.1547 3.7920 3.1547 2.1608 2.1608
Maximum atom distance is 3.7920Å 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 118.809 B1 P2 H7 118.809
B1 P2 H8 118.809 P2 B1 H3 103.796
P2 B1 H4 103.796 P2 B1 H5 103.796
H3 B1 H4 114.500 H3 B1 H5 114.500
H4 B1 H5 114.500 H6 P2 H7 98.724
H6 P2 H8 98.724 H7 P2 H8 98.724

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