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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBE1PBE/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 -1.3825   0.0000 1.3825 0.0000
P2 0.0000 0.0000 0.5513   0.0000 -0.5513 -0.0000
H3 0.0000 -1.1761 -1.6725   -1.1761 1.6725 0.0000
H4 -1.0186 0.5881 -1.6725   0.5881 1.6725 1.0186
H5 1.0186 0.5881 -1.6725   0.5881 1.6725 -1.0186
H6 0.0000 1.2409 1.2204   1.2409 -1.2204 -0.0000
H7 -1.0747 -0.6205 1.2204   -0.6205 -1.2204 1.0747
H8 1.0747 -0.6205 1.2204   -0.6205 -1.2204 -1.0747
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9338 1.2114 1.2114 1.2114 2.8836 2.8836 2.8836
P2 1.9338 2.5156 2.5156 2.5156 1.4098 1.4098 1.4098
H3 1.2114 2.5156 2.0371 2.0371 3.7698 3.1357 3.1357
H4 1.2114 2.5156 2.0371 2.0371 3.1357 3.1357 3.7698
H5 1.2114 2.5156 2.0371 2.0371 3.1357 3.7698 3.1357
H6 2.8836 1.4098 3.7698 3.1357 3.1357 2.1493 2.1493
H7 2.8836 1.4098 3.1357 3.1357 3.7698 2.1493 2.1493
H8 2.8836 1.4098 3.1357 3.7698 3.1357 2.1493 2.1493
Maximum atom distance is 3.7698Å 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 118.335 B1 P2 H7 118.335
B1 P2 H8 118.335 P2 B1 H3 103.852
P2 B1 H4 103.852 P2 B1 H5 103.852
H3 B1 H4 114.458 H3 B1 H5 114.458
H4 B1 H5 114.458 H6 P2 H7 99.329
H6 P2 H8 99.329 H7 P2 H8 99.329

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