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 BH2NH2 (Boranamine) 1A1 C2V

1910171554
InChI=1S/BH4N/c1-2/h1-2H2 INChIKey=KKAXNAVSOBXHTE-UHFFFAOYSA-N

B3PW91/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -0.7762   -0.7762 0.0000 0.0000
N2 0.0000 0.0000 0.6100   0.6100 0.0000 0.0000
H3 0.0000 1.0451 -1.3562   -1.3562 1.0451 0.0000
H4 0.0000 -1.0451 -1.3562   -1.3562 -1.0451 0.0000
H5 0.0000 0.8407 1.1619   1.1619 0.8407 0.0000
H6 0.0000 -0.8407 1.1619   1.1619 -0.8407 0.0000
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B1 1.3862 1.1953 1.1953 2.1126 2.1126
N2 1.3862 2.2267 2.2267 1.0057 1.0057
H3 1.1953 2.2267 2.0903 2.5265 3.1460
H4 1.1953 2.2267 2.0903 3.1460 2.5265
H5 2.1126 1.0057 2.5265 3.1460 1.6813
H6 2.1126 1.0057 3.1460 2.5265 1.6813
Maximum atom distance is 3.1460Å between atoms H3 and H6.
picture of Boranamine
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 H5 123.288 B1 N2 H6 123.288
N2 B1 H3 119.028 N2 B1 H4 119.028
H3 B1 H4 121.943 H5 N2 H6 113.424

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