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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

LSDA/STO-3G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.3992 0.0000   1.3992 0.0000 0.0000
N2 1.2117 -0.6996 0.0000   -0.6996 1.2117 0.0000
N3 -1.2117 -0.6996 0.0000   -0.6996 -1.2117 0.0000
B4 0.0000 -1.4507 0.0000   -1.4507 0.0000 0.0000
B5 -1.2564 0.7254 0.0000   0.7254 -1.2564 0.0000
B6 1.2564 0.7254 0.0000   0.7254 1.2564 0.0000
H7 0.0000 2.4445 0.0000   2.4445 0.0000 0.0000
H8 2.1170 -1.2223 0.0000   -1.2223 2.1170 0.0000
H9 -2.1170 -1.2223 0.0000   -1.2223 -2.1170 0.0000
H10 0.0000 -2.6226 0.0000   -2.6226 0.0000 0.0000
H11 -2.2712 1.3113 0.0000   1.3113 -2.2712 0.0000
H12 2.2712 1.3113 0.0000   1.3113 2.2712 0.0000
Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N1 2.4234 2.4234 2.8499 1.4256 1.4256 1.0453 3.3695 3.3695 4.0217 2.2729 2.2729
N2 2.4234 2.4234 1.4256 2.8499 1.4256 3.3695 1.0453 3.3695 2.2729 4.0217 2.2729
N3 2.4234 2.4234 1.4256 1.4256 2.8499 3.3695 3.3695 1.0453 2.2729 2.2729 4.0217
B4 2.8499 1.4256 1.4256 2.5127 2.5127 3.8952 2.1293 2.1293 1.1718 3.5759 3.5759
B5 1.4256 2.8499 1.4256 2.5127 2.5127 2.1293 3.8952 2.1293 3.5759 1.1718 3.5759
B6 1.4256 1.4256 2.8499 2.5127 2.5127 2.1293 2.1293 3.8952 3.5759 3.5759 1.1718
H7 1.0453 3.3695 3.3695 3.8952 2.1293 2.1293 4.2340 4.2340 5.0671 2.5382 2.5382
H8 3.3695 1.0453 3.3695 2.1293 3.8952 2.1293 4.2340 4.2340 2.5382 5.0671 2.5382
H9 3.3695 3.3695 1.0453 2.1293 2.1293 3.8952 4.2340 4.2340 2.5382 2.5382 5.0671
H10 4.0217 2.2729 2.2729 1.1718 3.5759 3.5759 5.0671 2.5382 2.5382 4.5424 4.5424
H11 2.2729 4.0217 2.2729 3.5759 1.1718 3.5759 2.5382 5.0671 2.5382 4.5424 4.5424
H12 2.2729 2.2729 4.0217 3.5759 3.5759 1.1718 2.5382 2.5382 5.0671 4.5424 4.5424
Maximum atom distance is 5.0671Å 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 116.411 N1 B6 N2 116.411
N2 B4 N3 116.411 B4 N2 B6 123.589
B4 N3 B5 123.589 B5 N1 B6 123.589
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B5 H11 121.794 N1 B6 H12 121.794
N2 B4 H10 121.794 N2 B6 H12 121.794
N3 B4 H10 121.794 N3 B5 H11 121.794
B4 N2 H8 118.206 B4 N3 H9 118.206
B5 N1 H7 118.206 B5 N3 H9 118.206
B6 N1 H7 118.206 B6 N2 H8 118.206

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