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 BH3NH3 (borane ammonia) 1A1 C3V

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

HF/aug-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 -0.9423   -0.9423 0.0000 0.0000
N2 0.0000 0.0000 0.7383   0.7383 0.0000 0.0000
H3 0.0000 -1.1787 -1.2474   -1.2474 0.1781 -1.1652
H4 -1.0208 0.5894 -1.2474   -1.2474 -1.0981 0.4284
H5 1.0208 0.5894 -1.2474   -1.2474 0.9200 0.7368
H6 0.0000 0.9388 1.0952   1.0952 -0.1418 0.9280
H7 -0.8130 -0.4694 1.0952   1.0952 -0.7328 -0.5868
H8 0.8130 -0.4694 1.0952   1.0952 0.8746 -0.3412
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6805 1.2176 1.2176 1.2176 2.2433 2.2433 2.2433
N2 1.6805 2.3092 2.3092 2.3092 1.0043 1.0043 1.0043
H3 1.2176 2.3092 2.0416 2.0416 3.1578 2.5791 2.5791
H4 1.2176 2.3092 2.0416 2.0416 2.5791 2.5791 3.1578
H5 1.2176 2.3092 2.0416 2.0416 2.5791 3.1578 2.5791
H6 2.2433 1.0043 3.1578 2.5791 2.5791 1.6260 1.6260
H7 2.2433 1.0043 2.5791 2.5791 3.1578 1.6260 1.6260
H8 2.2433 1.0043 2.5791 3.1578 2.5791 1.6260 1.6260
Maximum atom distance is 3.1578Å between atoms H3 and H6.
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 110.818 B1 N2 H7 110.818
B1 N2 H8 110.818 N2 B1 H3 104.515
N2 B1 H4 104.515 N2 B1 H5 104.515
H3 B1 H4 113.940 H3 B1 H5 113.940
H4 B1 H5 113.940 H6 N2 H7 108.092
H6 N2 H8 108.092 H7 N2 H8 108.092

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