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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULLultrafine/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 -1.3967   -1.3967 0.0000 0.0000
P2 0.0000 0.0000 0.5589   0.5589 0.0000 0.0000
H3 0.0000 -1.1706 -1.6804   -1.6804 -1.0348 0.5473
H4 -1.0138 0.5853 -1.6804   -1.6804 0.0434 -1.1698
H5 1.0138 0.5853 -1.6804   -1.6804 0.9914 0.6225
H6 0.0000 1.2405 1.2136   1.2136 1.0965 -0.5800
H7 -1.0743 -0.6202 1.2136   1.2136 -1.0506 -0.6596
H8 1.0743 -0.6202 1.2136   1.2136 -0.0460 1.2396
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9556 1.2045 1.2045 1.2045 2.8900 2.8900 2.8900
P2 1.9556 2.5269 2.5269 2.5269 1.4026 1.4026 1.4026
H3 1.2045 2.5269 2.0275 2.0275 3.7668 3.1356 3.1356
H4 1.2045 2.5269 2.0275 2.0275 3.1356 3.1356 3.7668
H5 1.2045 2.5269 2.0275 2.0275 3.1356 3.7668 3.1356
H6 2.8900 1.4026 3.7668 3.1356 3.1356 2.1486 2.1486
H7 2.8900 1.4026 3.1356 3.1356 3.7668 2.1486 2.1486
H8 2.8900 1.4026 3.1356 3.7668 3.1356 2.1486 2.1486
Maximum atom distance is 3.7668Å 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 117.822 B1 P2 H7 117.822
B1 P2 H8 117.822 P2 B1 H3 103.627
P2 B1 H4 103.627 P2 B1 H5 103.627
H3 B1 H4 114.629 H3 B1 H5 114.629
H4 B1 H5 114.629 H6 P2 H7 99.977
H6 P2 H8 99.977 H7 P2 H8 99.977

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