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Geometry for C6H8 ((Z)-hexa-1,3,5-triene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N

HF/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6802 0.7789   0.7789 0.0000 0.6802
C2 0.0000 -0.6802 0.7789   0.7789 0.0000 -0.6802
C3 0.0000 1.5634 -0.4100   -0.4100 0.0000 1.5634
C4 0.0000 -1.5634 -0.4100   -0.4100 0.0000 -1.5634
C5 0.0000 2.9149 -0.3165   -0.3165 0.0000 2.9149
C6 0.0000 -2.9149 -0.3165   -0.3165 0.0000 -2.9149
H7 0.0000 1.1879 1.7323   1.7323 0.0000 1.1879
H8 0.0000 -1.1879 1.7323   1.7323 0.0000 -1.1879
H9 0.0000 1.1059 -1.3866   -1.3866 0.0000 1.1059
H10 0.0000 -1.1059 -1.3866   -1.3866 0.0000 -1.1059
H11 0.0000 3.4172 0.6405   0.6405 0.0000 3.4172
H12 0.0000 -3.4172 0.6405   0.6405 0.0000 -3.4172
H13 0.0000 3.5409 -1.1958   -1.1958 0.0000 3.5409
H14 0.0000 -3.5409 -1.1958   -1.1958 0.0000 -3.5409
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3604 1.4810 2.5392 2.4887 3.7583 1.0802 2.0974 2.2069 2.8070 2.7405 4.0998 3.4761 4.6602
C2 1.3604 2.5392 1.4810 3.7583 2.4887 2.0974 1.0802 2.8070 2.2069 4.0998 2.7405 4.6602 3.4761
C3 1.4810 2.5392 3.1269 1.3547 4.4793 2.1750 3.4871 1.0785 2.8424 2.1307 5.0902 2.1279 5.1645
C4 2.5392 1.4810 3.1269 4.4793 1.3547 3.4871 2.1750 2.8424 1.0785 5.0902 2.1307 5.1645 2.1279
C5 2.4887 3.7583 1.3547 4.4793 5.8298 2.6796 4.5859 2.1018 4.1608 1.0807 6.4040 1.0794 6.5155
C6 3.7583 2.4887 4.4793 1.3547 5.8298 4.5859 2.6796 4.1608 2.1018 6.4040 1.0807 6.5155 1.0794
H7 1.0802 2.0974 2.1750 3.4871 2.6796 4.5859 2.3758 3.1200 3.8716 2.4823 4.7328 3.7564 5.5620
H8 2.0974 1.0802 3.4871 2.1750 4.5859 2.6796 2.3758 3.8716 3.1200 4.7328 2.4823 5.5620 3.7564
H9 2.2069 2.8070 1.0785 2.8424 2.1018 4.1608 3.1200 3.8716 2.2118 3.0742 4.9565 2.4425 4.6507
H10 2.8070 2.2069 2.8424 1.0785 4.1608 2.1018 3.8716 3.1200 2.2118 4.9565 3.0742 4.6507 2.4425
H11 2.7405 4.0998 2.1307 5.0902 1.0807 6.4040 2.4823 4.7328 3.0742 4.9565 6.8344 1.8404 7.1964
H12 4.0998 2.7405 5.0902 2.1307 6.4040 1.0807 4.7328 2.4823 4.9565 3.0742 6.8344 7.1964 1.8404
H13 3.4761 4.6602 2.1279 5.1645 1.0794 6.5155 3.7564 5.5620 2.4425 4.6507 1.8404 7.1964 7.0819
H14 4.6602 3.4761 5.1645 2.1279 6.5155 1.0794 5.5620 3.7564 4.6507 2.4425 7.1964 1.8404 7.0819
Maximum atom distance is 7.1964Å between atoms H11 and H14.
picture of (Z)-hexa-1,3,5-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 126.610 C1 C3 C5 122.651
C2 C1 C3 126.610 C2 C4 C6 122.651
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.035 C1 C3 H9 118.286
C2 C1 H7 118.035 C2 C4 H10 118.286
C3 C1 H7 115.356 C3 C5 H11 121.654
C3 C5 H13 121.491 C4 C2 H8 115.356
C4 C6 H12 121.654 C4 C6 H14 121.491
C5 C3 H9 119.062 C6 C4 H10 119.062
H11 C5 H13 116.856 H12 C6 H14 116.856

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