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Geometry for B3N3H6 (borazine) 1A1' D3H

1910171554
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H INChIKey=BGECDVWSWDRFSP-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.4065 0.0000   1.4065 0.0000 0.0000
N2 1.2181 -0.7032 0.0000   -0.7032 1.2181 0.0000
N3 -1.2181 -0.7032 0.0000   -0.7032 -1.2181 0.0000
B4 0.0000 -1.4487 0.0000   -1.4487 0.0000 0.0000
B5 -1.2546 0.7243 0.0000   0.7243 -1.2546 0.0000
B6 1.2546 0.7243 0.0000   0.7243 1.2546 0.0000
H7 0.0000 2.4144 0.0000   2.4144 0.0000 0.0000
H8 2.0909 -1.2072 0.0000   -1.2072 2.0909 0.0000
H9 -2.0909 -1.2072 0.0000   -1.2072 -2.0909 0.0000
H10 0.0000 -2.6442 0.0000   -2.6442 0.0000 0.0000
H11 -2.2899 1.3221 0.0000   1.3221 -2.2899 0.0000
H12 2.2899 1.3221 0.0000   1.3221 2.2899 0.0000
Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N1 2.4361 2.4361 2.8552 1.4280 1.4280 1.0079 3.3471 3.3471 4.0507 2.2915 2.2915
N2 2.4361 2.4361 1.4280 2.8551 1.4280 3.3471 1.0079 3.3471 2.2915 4.0507 2.2915
N3 2.4361 2.4361 1.4280 1.4280 2.8551 3.3471 3.3471 1.0079 2.2915 2.2915 4.0507
B4 2.8552 1.4280 1.4280 2.5091 2.5091 3.8631 2.1048 2.1048 1.1955 3.5945 3.5945
B5 1.4280 2.8551 1.4280 2.5091 2.5091 2.1048 3.8631 2.1048 3.5945 1.1955 3.5945
B6 1.4280 1.4280 2.8551 2.5091 2.5091 2.1048 2.1048 3.8631 3.5945 3.5945 1.1955
H7 1.0079 3.3471 3.3471 3.8631 2.1048 2.1048 4.1819 4.1819 5.0586 2.5371 2.5371
H8 3.3471 1.0079 3.3471 2.1048 3.8631 2.1048 4.1819 4.1819 2.5371 5.0586 2.5371
H9 3.3471 3.3471 1.0079 2.1048 2.1048 3.8631 4.1819 4.1819 2.5371 2.5371 5.0586
H10 4.0507 2.2915 2.2915 1.1955 3.5945 3.5945 5.0586 2.5371 2.5371 4.5799 4.5799
H11 2.2915 4.0507 2.2915 3.5945 1.1955 3.5945 2.5371 5.0586 2.5371 4.5799 4.5799
H12 2.2915 2.2915 4.0507 3.5945 3.5945 1.1955 2.5371 2.5371 5.0586 4.5799 4.5799
Maximum atom distance is 5.0586Å between atoms H7 and H10.
picture of borazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B5 N3 117.070 N1 B6 N2 117.070
N2 B4 N3 117.070 B4 N2 B6 122.930
B4 N3 B5 122.930 B5 N1 B6 122.930
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B5 H11 121.465 N1 B6 H12 121.465
N2 B4 H10 121.465 N2 B6 H12 121.465
N3 B4 H10 121.465 N3 B5 H11 121.465
B4 N2 H8 118.535 B4 N3 H9 118.535
B5 N1 H7 118.535 B5 N3 H9 118.535
B6 N1 H7 118.535 B6 N2 H8 118.535

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