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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBEultrafine/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3853   0.0000 1.3853 -0.0000
P2 0.0000 0.0000 0.5508   0.0000 -0.5508 0.0000
H3 0.0000 -1.1825 -1.6754   -1.1825 1.6754 -0.0000
H4 -1.0241 0.5912 -1.6754   0.5912 1.6754 1.0241
H5 1.0241 0.5912 -1.6754   0.5912 1.6754 -1.0241
H6 0.0000 1.2505 1.2303   1.2505 -1.2303 0.0000
H7 -1.0830 -0.6253 1.2303   -0.6253 -1.2303 1.0830
H8 1.0830 -0.6253 1.2303   -0.6253 -1.2303 -1.0830
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9360 1.2176 1.2176 1.2176 2.8991 2.8991 2.8991
P2 1.9360 2.5207 2.5207 2.5207 1.4232 1.4232 1.4232
H3 1.2176 2.5207 2.0481 2.0481 3.7898 3.1506 3.1506
H4 1.2176 2.5207 2.0481 2.0481 3.1506 3.1506 3.7898
H5 1.2176 2.5207 2.0481 2.0481 3.1506 3.7898 3.1506
H6 2.8991 1.4232 3.7898 3.1506 3.1506 2.1660 2.1660
H7 2.8991 1.4232 3.1506 3.1506 3.7898 2.1660 2.1660
H8 2.8991 1.4232 3.1506 3.7898 3.1506 2.1660 2.1660
Maximum atom distance is 3.7898Å 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 118.518 B1 P2 H7 118.518
B1 P2 H8 118.518 P2 B1 H3 103.785
P2 B1 H4 103.785 P2 B1 H5 103.785
H3 B1 H4 114.509 H3 B1 H5 114.509
H4 B1 H5 114.509 H6 P2 H7 99.096
H6 P2 H8 99.096 H7 P2 H8 99.096

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