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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

MP2/6-311G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.4099 0.0000   0.0000 1.4099 0.0000
N2 1.2211 -0.7050 0.0000   1.2211 -0.7050 0.0000
N3 -1.2211 -0.7050 0.0000   -1.2211 -0.7050 0.0000
B4 0.0000 -1.4527 0.0000   0.0000 -1.4527 0.0000
B5 -1.2581 0.7263 0.0000   -1.2581 0.7263 0.0000
B6 1.2581 0.7263 0.0000   1.2581 0.7263 0.0000
H7 0.0000 2.4191 0.0000   0.0000 2.4191 0.0000
H8 2.0950 -1.2095 0.0000   2.0950 -1.2095 0.0000
H9 -2.0950 -1.2095 0.0000   -2.0950 -1.2095 0.0000
H10 0.0000 -2.6467 0.0000   0.0000 -2.6467 0.0000
H11 -2.2921 1.3233 0.0000   -2.2921 1.3233 0.0000
H12 2.2921 1.3233 0.0000   2.2921 1.3233 0.0000
Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N1 2.4421 2.4421 2.8626 1.4318 1.4318 1.0091 3.3542 3.3542 4.0566 2.2937 2.2937
N2 2.4421 2.4421 1.4318 2.8626 1.4318 3.3542 1.0091 3.3542 2.2937 4.0566 2.2937
N3 2.4421 2.4421 1.4318 1.4318 2.8626 3.3542 3.3542 1.0091 2.2937 2.2937 4.0566
B4 2.8626 1.4318 1.4318 2.5161 2.5161 3.8718 2.1090 2.1090 1.1940 3.6000 3.6000
B5 1.4318 2.8626 1.4318 2.5161 2.5161 2.1090 3.8718 2.1090 3.6000 1.1940 3.6000
B6 1.4318 1.4318 2.8626 2.5161 2.5161 2.1090 2.1090 3.8718 3.6000 3.6000 1.1940
H7 1.0091 3.3542 3.3542 3.8718 2.1090 2.1090 4.1900 4.1900 5.0657 2.5405 2.5405
H8 3.3542 1.0091 3.3542 2.1090 3.8718 2.1090 4.1900 4.1900 2.5405 5.0657 2.5405
H9 3.3542 3.3542 1.0091 2.1090 2.1090 3.8718 4.1900 4.1900 2.5405 2.5405 5.0657
H10 4.0566 2.2937 2.2937 1.1940 3.6000 3.6000 5.0657 2.5405 2.5405 4.5842 4.5842
H11 2.2937 4.0566 2.2937 3.6000 1.1940 3.6000 2.5405 5.0657 2.5405 4.5842 4.5842
H12 2.2937 2.2937 4.0566 3.6000 3.6000 1.1940 2.5405 2.5405 5.0657 4.5842 4.5842
Maximum atom distance is 5.0657Å between atoms H8 and H11.
picture of borazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B5 N3 117.037 N1 B6 N2 117.037
N2 B4 N3 117.037 B4 N2 B6 122.963
B4 N3 B5 122.963 B5 N1 B6 122.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B5 H11 121.481 N1 B6 H12 121.481
N2 B4 H10 121.481 N2 B6 H12 121.481
N3 B4 H10 121.481 N3 B5 H11 121.481
B4 N2 H8 118.519 B4 N3 H9 118.519
B5 N1 H7 118.519 B5 N3 H9 118.519
B6 N1 H7 118.519 B6 N2 H8 118.519

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