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Geometry for C6H6 (1,2,4,5-Hexatetraene) 1Ag C2H

1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N

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


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3259 0.6602 0.0000   0.7241 -0.1331 0.0000
C2 0.3259 -0.6602 0.0000   -0.7241 0.1331 0.0000
C3 0.3259 1.7818 0.0000   1.6249 0.8004 0.0000
C4 -0.3259 -1.7818 0.0000   -1.6249 -0.8004 0.0000
C5 0.9764 2.8972 0.0000   2.5201 1.7310 0.0000
C6 -0.9764 -2.8972 0.0000   -2.5201 -1.7310 0.0000
H7 -1.4026 0.6806 0.0000   1.0380 -1.1632 0.0000
H8 1.4026 -0.6806 0.0000   -1.0380 1.1632 0.0000
H9 1.2566 3.3805 0.9203   2.9084 2.1326 0.9203
H10 1.2566 3.3805 -0.9203   2.9084 2.1326 -0.9203
H11 -1.2566 -3.3805 0.9203   -2.9084 -2.1326 0.9203
H12 -1.2566 -3.3805 -0.9203   -2.9084 -2.1326 -0.9203
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4725 1.2973 2.4420 2.5885 3.6164 1.0769 2.1875 3.2789 3.2789 4.2473 4.2473
C2 1.4725 2.4420 1.2973 3.6164 2.5885 2.1875 1.0769 4.2473 4.2473 3.2789 3.2789
C3 1.2973 2.4420 3.6228 1.2912 4.8569 2.0495 2.6875 2.0661 2.0661 5.4772 5.4772
C4 2.4420 1.2973 3.6228 4.8569 1.2912 2.6875 2.0495 5.4772 5.4772 2.0661 2.0661
C5 2.5885 3.6164 1.2912 4.8569 6.1147 3.2516 3.6031 1.0765 1.0765 6.7262 6.7262
C6 3.6164 2.5885 4.8569 1.2912 6.1147 3.6031 3.2516 6.7262 6.7262 1.0765 1.0765
H7 1.0769 2.1875 2.0495 2.6875 3.2516 3.6031 3.1179 3.8996 3.8996 4.1665 4.1665
H8 2.1875 1.0769 2.6875 2.0495 3.6031 3.2516 3.1179 4.1665 4.1665 3.8996 3.8996
H9 3.2789 4.2473 2.0661 5.4772 1.0765 6.7262 3.8996 4.1665 1.8405 7.2129 7.4440
H10 3.2789 4.2473 2.0661 5.4772 1.0765 6.7262 3.8996 4.1665 1.8405 7.4440 7.2129
H11 4.2473 3.2789 5.4772 2.0661 6.7262 1.0765 4.1665 3.8996 7.2129 7.4440 1.8405
H12 4.2473 3.2789 5.4772 2.0661 6.7262 1.0765 4.1665 3.8996 7.4440 7.2129 1.8405
Maximum atom distance is 7.4440Å between atoms H9 and H12.
picture of 1,2,4,5-Hexatetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 123.567 C1 C3 C5 179.908
C2 C1 C3 123.567 C2 C4 C6 179.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.358 C2 C1 H7 117.358
C3 C1 H7 119.075 C3 C5 H9 121.256
C3 C5 H10 121.256 C4 C2 H8 119.075
C4 C6 H11 121.256 C4 C6 H12 121.256
H9 C5 H10 117.487 H11 C6 H12 117.487

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