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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

1910171554
InChI=1S/BH6N/c1-2/h1-2H3 INChIKey=PJYXJGDRFASJSB-UHFFFAOYSA-N

TPSSh/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 -0.9403   0.0000 0.9403 -0.0000
N2 0.0000 0.0000 0.7430   0.0000 -0.7430 0.0000
H3 0.0000 -1.1711 -1.2489   -1.1711 1.2489 -0.0000
H4 -1.0142 0.5856 -1.2489   0.5856 1.2489 1.0142
H5 1.0142 0.5856 -1.2489   0.5856 1.2489 -1.0142
H6 0.0000 0.9624 1.0824   0.9624 -1.0824 0.0000
H7 -0.8335 -0.4812 1.0824   -0.4812 -1.0824 0.8335
H8 0.8335 -0.4812 1.0824   -0.4812 -1.0824 -0.8335
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6833 1.2111 1.2111 1.2111 2.2400 2.2400 2.2400
N2 1.6833 2.3107 2.3107 2.3107 1.0205 1.0205 1.0205
H3 1.2111 2.3107 2.0285 2.0285 3.1603 2.5702 2.5702
H4 1.2111 2.3107 2.0285 2.0285 2.5702 2.5702 3.1603
H5 1.2111 2.3107 2.0285 2.0285 2.5702 3.1603 2.5702
H6 2.2400 1.0205 3.1603 2.5702 2.5702 1.6670 1.6670
H7 2.2400 1.0205 2.5702 2.5702 3.1603 1.6670 1.6670
H8 2.2400 1.0205 2.5702 3.1603 2.5702 1.6670 1.6670
Maximum atom distance is 3.1603Å between atoms H4 and H8.
picture of borane ammonia
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 N2 H6 109.426 B1 N2 H7 109.426
B1 N2 H8 109.426 N2 B1 H3 104.765
N2 B1 H4 104.765 N2 B1 H5 104.765
H3 B1 H4 113.739 H3 B1 H5 113.739
H4 B1 H5 113.739 H6 N2 H7 109.517
H6 N2 H8 109.517 H7 N2 H8 109.517

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