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=

B2PLYP=FULLultrafine/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 -1.3973   -1.3973 -0.0000 0.0000
P2 0.0000 0.0000 0.5581   0.5581 0.0000 0.0000
H3 0.0000 -1.1698 -1.6788   -1.6788 1.1698 -0.0000
H4 -1.0131 0.5849 -1.6788   -1.6788 -0.5849 1.0131
H5 1.0131 0.5849 -1.6788   -1.6788 -0.5849 -1.0131
H6 0.0000 1.2386 1.2174   1.2174 -1.2386 0.0000
H7 -1.0727 -0.6193 1.2174   1.2174 0.6193 1.0727
H8 1.0727 -0.6193 1.2174   1.2174 0.6193 -1.0727
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9553 1.2032 1.2032 1.2032 2.8932 2.8932 2.8932
P2 1.9553 2.5243 2.5243 2.5243 1.4031 1.4031 1.4031
H3 1.2032 2.5243 2.0262 2.0262 3.7667 3.1371 3.1371
H4 1.2032 2.5243 2.0262 2.0262 3.1371 3.1371 3.7667
H5 1.2032 2.5243 2.0262 2.0262 3.1371 3.7667 3.1371
H6 2.8932 1.4031 3.7667 3.1371 3.1371 2.1453 2.1453
H7 2.8932 1.4031 3.1371 3.1371 3.7667 2.1453 2.1453
H8 2.8932 1.4031 3.1371 3.7667 3.1371 2.1453 2.1453
Maximum atom distance is 3.7667Å 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 118.026 B1 P2 H7 118.026
B1 P2 H8 118.026 P2 B1 H3 103.531
P2 B1 H4 103.531 P2 B1 H5 103.531
H3 B1 H4 114.701 H3 B1 H5 114.701
H4 B1 H5 114.701 H6 P2 H7 99.719
H6 P2 H8 99.719 H7 P2 H8 99.719

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