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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

LSDA/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 -0.9049   -0.9049 0.0000 0.0000
N2 0.0000 0.0000 0.7239   0.7239 0.0000 0.0000
H3 0.0000 -1.1720 -1.2416   -1.2416 -0.5241 -1.0483
H4 -1.0150 0.5860 -1.2416   -1.2416 -0.6458 0.9781
H5 1.0150 0.5860 -1.2416   -1.2416 1.1699 0.0702
H6 0.0000 0.9719 1.0607   1.0607 0.4346 0.8693
H7 -0.8417 -0.4860 1.0607   1.0607 -0.9702 -0.0582
H8 0.8417 -0.4860 1.0607   1.0607 0.5355 -0.8111
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6288 1.2194 1.2194 1.2194 2.1928 2.1928 2.1928
N2 1.6288 2.2884 2.2884 2.2884 1.0286 1.0286 1.0286
H3 1.2194 2.2884 2.0300 2.0300 3.1460 2.5456 2.5456
H4 1.2194 2.2884 2.0300 2.0300 2.5456 2.5456 3.1460
H5 1.2194 2.2884 2.0300 2.0300 2.5456 3.1460 2.5456
H6 2.1928 1.0286 3.1460 2.5456 2.5456 1.6834 1.6834
H7 2.1928 1.0286 2.5456 2.5456 3.1460 1.6834 1.6834
H8 2.1928 1.0286 2.5456 3.1460 2.5456 1.6834 1.6834
Maximum atom distance is 3.1460Å 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 109.116 B1 N2 H7 109.116
B1 N2 H8 109.116 N2 B1 H3 106.027
N2 B1 H4 106.027 N2 B1 H5 106.027
H3 B1 H4 112.685 H3 B1 H5 112.685
H4 B1 H5 112.685 H6 N2 H7 109.824
H6 N2 H8 109.824 H7 N2 H8 109.824

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