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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

BLYP/STO-3G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.4164 0.0000   0.0000 1.4164 0.0000
N2 1.2266 -0.7082 0.0000   1.2266 -0.7082 0.0000
N3 -1.2266 -0.7082 0.0000   -1.2266 -0.7082 0.0000
B4 0.0000 -1.4723 0.0000   0.0000 -1.4723 0.0000
B5 -1.2751 0.7362 0.0000   -1.2751 0.7362 0.0000
B6 1.2751 0.7362 0.0000   1.2751 0.7362 0.0000
H7 0.0000 2.4693 0.0000   0.0000 2.4693 0.0000
H8 2.1385 -1.2347 0.0000   2.1385 -1.2347 0.0000
H9 -2.1385 -1.2347 0.0000   -2.1385 -1.2347 0.0000
H10 0.0000 -2.6501 0.0000   0.0000 -2.6501 0.0000
H11 -2.2951 1.3251 0.0000   -2.2951 1.3251 0.0000
H12 2.2951 1.3251 0.0000   2.2951 1.3251 0.0000
Atom - Atom Distances (Å)
  N1 N2 N3 B4 B5 B6 H7 H8 H9 H10 H11 H12
N1 2.4533 2.4533 2.8887 1.4452 1.4452 1.0529 3.4061 3.4061 4.0665 2.2969 2.2969
N2 2.4533 2.4533 1.4452 2.8887 1.4452 3.4061 1.0529 3.4061 2.2969 4.0665 2.2969
N3 2.4533 2.4533 1.4452 1.4452 2.8887 3.4061 3.4061 1.0529 2.2969 2.2969 4.0665
B4 2.8887 1.4452 1.4452 2.5501 2.5501 3.9416 2.1517 2.1517 1.1778 3.6184 3.6184
B5 1.4452 2.8887 1.4452 2.5501 2.5501 2.1517 3.9416 2.1517 3.6184 1.1778 3.6184
B6 1.4452 1.4452 2.8887 2.5501 2.5501 2.1517 2.1517 3.9416 3.6184 3.6184 1.1778
H7 1.0529 3.4061 3.4061 3.9416 2.1517 2.1517 4.2770 4.2770 5.1195 2.5645 2.5645
H8 3.4061 1.0529 3.4061 2.1517 3.9416 2.1517 4.2770 4.2770 2.5645 5.1195 2.5645
H9 3.4061 3.4061 1.0529 2.1517 2.1517 3.9416 4.2770 4.2770 2.5645 2.5645 5.1195
H10 4.0665 2.2969 2.2969 1.1778 3.6184 3.6184 5.1195 2.5645 2.5645 4.5902 4.5902
H11 2.2969 4.0665 2.2969 3.6184 1.1778 3.6184 2.5645 5.1195 2.5645 4.5902 4.5902
H12 2.2969 2.2969 4.0665 3.6184 3.6184 1.1778 2.5645 2.5645 5.1195 4.5902 4.5902
Maximum atom distance is 5.1195Å 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 116.160 N1 B6 N2 116.160
N2 B4 N3 116.160 B4 N2 B6 123.840
B4 N3 B5 123.840 B5 N1 B6 123.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 B5 H11 121.920 N1 B6 H12 121.920
N2 B4 H10 121.920 N2 B6 H12 121.920
N3 B4 H10 121.920 N3 B5 H11 121.920
B4 N2 H8 118.080 B4 N3 H9 118.080
B5 N1 H7 118.080 B5 N3 H9 118.080
B6 N1 H7 118.080 B6 N2 H8 118.080

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