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=

mPW1PW91/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3799   0.0000 1.3799 -0.0000
P2 0.0000 0.0000 0.5510   0.0000 -0.5510 0.0000
H3 0.0000 -1.1725 -1.6681   -1.1725 1.6681 -0.0000
H4 -1.0154 0.5862 -1.6681   0.5862 1.6681 1.0154
H5 1.0154 0.5862 -1.6681   0.5862 1.6681 -1.0154
H6 0.0000 1.2449 1.2130   1.2449 -1.2130 0.0000
H7 -1.0781 -0.6225 1.2130   -0.6225 -1.2130 1.0781
H8 1.0781 -0.6225 1.2130   -0.6225 -1.2130 -1.0781
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9308 1.2074 1.2074 1.2074 2.8762 2.8762 2.8762
P2 1.9308 2.5098 2.5098 2.5098 1.4100 1.4100 1.4100
H3 1.2074 2.5098 2.0308 2.0308 3.7609 3.1250 3.1250
H4 1.2074 2.5098 2.0308 2.0308 3.1250 3.1250 3.7609
H5 1.2074 2.5098 2.0308 2.0308 3.1250 3.7609 3.1250
H6 2.8762 1.4100 3.7609 3.1250 3.1250 2.1563 2.1563
H7 2.8762 1.4100 3.1250 3.1250 3.7609 2.1563 2.1563
H8 2.8762 1.4100 3.1250 3.7609 3.1250 2.1563 2.1563
Maximum atom distance is 3.7609Å 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 118.003 B1 P2 H7 118.003
B1 P2 H8 118.003 P2 B1 H3 103.811
P2 B1 H4 103.811 P2 B1 H5 103.811
H3 B1 H4 114.489 H3 B1 H5 114.489
H4 B1 H5 114.489 H6 P2 H7 99.749
H6 P2 H8 99.749 H7 P2 H8 99.749

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