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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

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


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3294 0.6585 0.0000   0.7238 -0.1351 0.0000
C2 0.3294 -0.6585 0.0000   -0.7238 0.1351 0.0000
C3 0.3294 1.7948 0.0000   1.6344 0.8114 0.0000
C4 -0.3294 -1.7948 0.0000   -1.6344 -0.8114 0.0000
C5 0.9907 2.9224 0.0000   2.5361 1.7579 0.0000
C6 -0.9907 -2.9224 0.0000   -2.5361 -1.7579 0.0000
H7 -1.4151 0.6717 0.0000   1.0357 -1.1751 0.0000
H8 1.4151 -0.6717 0.0000   -1.0357 1.1751 0.0000
H9 1.2748 3.4099 0.9264   2.9264 2.1653 0.9264
H10 1.2748 3.4099 -0.9264   2.9264 2.1653 -0.9264
H11 -1.2748 -3.4099 0.9264   -2.9264 -2.1653 0.9264
H12 -1.2748 -3.4099 -0.9264   -2.9264 -2.1653 -0.9264
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4726 1.3134 2.4533 2.6207 3.6415 1.0858 2.1938 3.3169 3.3169 4.2783 4.2783
C2 1.4726 2.4533 1.3134 3.6415 2.6207 2.1938 1.0858 4.2783 4.2783 3.3169 3.3169
C3 1.3134 2.4533 3.6495 1.3073 4.8984 2.0748 2.6948 2.0882 2.0882 5.5245 5.5245
C4 2.4533 1.3134 3.6495 4.8984 1.3073 2.6948 2.0748 5.5245 5.5245 2.0882 2.0882
C5 2.6207 3.6415 1.3073 4.8984 6.1716 3.2945 3.6191 1.0847 1.0847 6.7889 6.7889
C6 3.6415 2.6207 4.8984 1.3073 6.1716 3.6191 3.2945 6.7889 6.7889 1.0847 1.0847
H7 1.0858 2.1938 2.0748 2.6948 3.2945 3.6191 3.1328 3.9486 3.9486 4.1878 4.1878
H8 2.1938 1.0858 2.6948 2.0748 3.6191 3.2945 3.1328 4.1878 4.1878 3.9486 3.9486
H9 3.3169 4.2783 2.0882 5.5245 1.0847 6.7889 3.9486 4.1878 1.8529 7.2808 7.5129
H10 3.3169 4.2783 2.0882 5.5245 1.0847 6.7889 3.9486 4.1878 1.8529 7.5129 7.2808
H11 4.2783 3.3169 5.5245 2.0882 6.7889 1.0847 4.1878 3.9486 7.2808 7.5129 1.8529
H12 4.2783 3.3169 5.5245 2.0882 6.7889 1.0847 4.1878 3.9486 7.5129 7.2808 1.8529
Maximum atom distance is 7.5129Å 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 123.320 C1 C3 C5 179.715
C2 C1 C3 123.320 C2 C4 C6 179.715
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.270 C2 C1 H7 117.270
C3 C1 H7 119.410 C3 C5 H9 121.341
C3 C5 H10 121.341 C4 C2 H8 119.410
C4 C6 H11 121.341 C4 C6 H12 121.341
H9 C5 H10 117.317 H11 C6 H12 117.317

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