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/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4037   -1.4037 0.0000 0.0000
P2 0.0000 0.0000 0.5595   0.5595 0.0000 0.0000
H3 0.0000 -1.1846 -1.6825   -1.6825 -0.9477 -0.7108
H4 -1.0259 0.5923 -1.6825   -1.6825 1.0894 -0.4653
H5 1.0259 0.5923 -1.6825   -1.6825 -0.1417 1.1761
H6 0.0000 1.2510 1.2247   1.2247 1.0008 0.7506
H7 -1.0834 -0.6255 1.2247   1.2247 0.1496 -1.2421
H8 1.0834 -0.6255 1.2247   1.2247 -1.1505 0.4914
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9632 1.2170 1.2170 1.2170 2.9110 2.9110 2.9110
P2 1.9632 2.5356 2.5356 2.5356 1.4169 1.4169 1.4169
H3 1.2170 2.5356 2.0518 2.0518 3.7926 3.1525 3.1525
H4 1.2170 2.5356 2.0518 2.0518 3.1525 3.1525 3.7926
H5 1.2170 2.5356 2.0518 2.0518 3.1525 3.7926 3.1525
H6 2.9110 1.4169 3.7926 3.1525 3.1525 2.1669 2.1669
H7 2.9110 1.4169 3.1525 3.1525 3.7926 2.1669 2.1669
H8 2.9110 1.4169 3.1525 3.7926 3.1525 2.1669 2.1669
Maximum atom distance is 3.7926Å 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 103.241
P2 B1 H4 103.241 P2 B1 H5 103.241
H3 B1 H4 114.917 H3 B1 H5 114.917
H4 B1 H5 114.917 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.