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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

CCD/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -0.9299   0.0000 0.9299 -0.0000
N2 0.0000 0.0000 0.7262   0.0000 -0.7262 0.0000
H3 0.0000 -1.1673 -1.2362   -1.1673 1.2362 -0.0000
H4 -1.0109 0.5836 -1.2362   0.5836 1.2362 1.0109
H5 1.0109 0.5836 -1.2362   0.5836 1.2362 -1.0109
H6 0.0000 0.9464 1.0915   0.9464 -1.0915 0.0000
H7 -0.8196 -0.4732 1.0915   -0.4732 -1.0915 0.8196
H8 0.8196 -0.4732 1.0915   -0.4732 -1.0915 -0.8196
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6561 1.2068 1.2068 1.2068 2.2319 2.2319 2.2319
N2 1.6561 2.2833 2.2833 2.2833 1.0145 1.0145 1.0145
H3 1.2068 2.2833 2.0218 2.0218 3.1442 2.5635 2.5635
H4 1.2068 2.2833 2.0218 2.0218 2.5635 2.5635 3.1442
H5 1.2068 2.2833 2.0218 2.0218 2.5635 3.1442 2.5635
H6 2.2319 1.0145 3.1442 2.5635 2.5635 1.6393 1.6393
H7 2.2319 1.0145 2.5635 2.5635 3.1442 1.6393 1.6393
H8 2.2319 1.0145 2.5635 3.1442 2.5635 1.6393 1.6393
Maximum atom distance is 3.1442Å 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 111.103 B1 N2 H7 111.103
B1 N2 H8 111.103 N2 B1 H3 104.705
N2 B1 H4 104.705 N2 B1 H5 104.705
H3 B1 H4 113.788 H3 B1 H5 113.788
H4 B1 H5 113.788 H6 N2 H7 107.791
H6 N2 H8 107.791 H7 N2 H8 107.791

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