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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

BLYP/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 -0.9489   -0.9489 -0.0000 0.0000
N2 0.0000 0.0000 0.7384   0.7384 0.0000 0.0000
H3 0.0000 -1.1787 -1.2527   -1.2527 1.1787 -0.0000
H4 -1.0208 0.5893 -1.2527   -1.2527 -0.5893 1.0208
H5 1.0208 0.5893 -1.2527   -1.2527 -0.5893 -1.0208
H6 0.0000 0.9571 1.1113   1.1113 -0.9571 0.0000
H7 -0.8288 -0.4785 1.1113   1.1113 0.4785 0.8288
H8 0.8288 -0.4785 1.1113   1.1113 0.4785 -0.8288
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6873 1.2172 1.2172 1.2172 2.2717 2.2717 2.2717
N2 1.6873 2.3138 2.3138 2.3138 1.0271 1.0271 1.0271
H3 1.2172 2.3138 2.0416 2.0416 3.1859 2.6011 2.6011
H4 1.2172 2.3138 2.0416 2.0416 2.6011 2.6011 3.1859
H5 1.2172 2.3138 2.0416 2.0416 2.6011 3.1859 2.6011
H6 2.2717 1.0271 3.1859 2.6011 2.6011 1.6577 1.6577
H7 2.2717 1.0271 2.6011 2.6011 3.1859 1.6577 1.6577
H8 2.2717 1.0271 2.6011 3.1859 2.6011 1.6577 1.6577
Maximum atom distance is 3.1859Å 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 111.286 B1 N2 H7 111.286
B1 N2 H8 111.286 N2 B1 H3 104.451
N2 B1 H4 104.451 N2 B1 H5 104.451
H3 B1 H4 113.990 H3 B1 H5 113.990
H4 B1 H5 113.990 H6 N2 H7 107.597
H6 N2 H8 107.597 H7 N2 H8 107.597

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