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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/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6644 0.7644   0.6644 0.7644 0.0000
C2 0.0000 -0.6644 0.7644   -0.6644 0.7644 0.0000
C3 0.0000 1.5439 -0.4065   1.5439 -0.4065 0.0000
C4 0.0000 -1.5439 -0.4065   -1.5439 -0.4065 0.0000
C5 0.0000 2.8631 -0.3200   2.8631 -0.3200 0.0000
C6 0.0000 -2.8631 -0.3200   -2.8631 -0.3200 0.0000
H7 0.0000 1.1703 1.7134   1.1703 1.7134 0.0000
H8 0.0000 -1.1703 1.7134   -1.1703 1.7134 0.0000
H9 0.0000 1.0840 -1.3760   1.0840 -1.3760 0.0000
H10 0.0000 -1.0840 -1.3760   -1.0840 -1.3760 0.0000
H11 0.0000 3.3689 0.6279   3.3689 0.6279 0.0000
H12 0.0000 -3.3689 0.6279   -3.3689 0.6279 0.0000
H13 0.0000 3.4860 -1.1930   3.4860 -1.1930 0.0000
H14 0.0000 -3.4860 -1.1930   -3.4860 -1.1930 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3289 1.4644 2.4995 2.4516 3.6905 1.0753 2.0656 2.1812 2.7638 2.7079 4.0356 3.4341 4.5889
C2 1.3289 2.4995 1.4644 3.6905 2.4516 2.0656 1.0753 2.7638 2.1812 4.0356 2.7079 4.5889 3.4341
C3 1.4644 2.4995 3.0877 1.3221 4.4078 2.1525 3.4439 1.0731 2.8010 2.0978 5.0205 2.0954 5.0910
C4 2.4995 1.4644 3.0877 4.4078 1.3221 3.4439 2.1525 2.8010 1.0731 5.0205 2.0978 5.0910 2.0954
C5 2.4516 3.6905 1.3221 4.4078 5.7262 2.6458 4.5169 2.0689 4.0859 1.0744 6.3037 1.0724 6.4089
C6 3.6905 2.4516 4.4078 1.3221 5.7262 4.5169 2.6458 4.0859 2.0689 6.3037 1.0744 6.4089 1.0724
H7 1.0753 2.0656 2.1525 3.4439 2.6458 4.5169 2.3405 3.0906 3.8244 2.4520 4.6672 3.7162 5.4889
H8 2.0656 1.0753 3.4439 2.1525 4.5169 2.6458 2.3405 3.8244 3.0906 4.6672 2.4520 5.4889 3.7162
H9 2.1812 2.7638 1.0731 2.8010 2.0689 4.0859 3.0906 3.8244 2.1680 3.0391 4.8830 2.4090 4.5737
H10 2.7638 2.1812 2.8010 1.0731 4.0859 2.0689 3.8244 3.0906 2.1680 4.8830 3.0391 4.5737 2.4090
H11 2.7079 4.0356 2.0978 5.0205 1.0744 6.3037 2.4520 4.6672 3.0391 4.8830 6.7378 1.8246 7.0927
H12 4.0356 2.7079 5.0205 2.0978 6.3037 1.0744 4.6672 2.4520 4.8830 3.0391 6.7378 7.0927 1.8246
H13 3.4341 4.5889 2.0954 5.0910 1.0724 6.4089 3.7162 5.4889 2.4090 4.5737 1.8246 7.0927 6.9721
H14 4.5889 3.4341 5.0910 2.0954 6.4089 1.0724 5.4889 3.7162 4.5737 2.4090 7.0927 1.8246 6.9721
Maximum atom distance is 7.0927Å 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 126.910 C1 C3 C5 123.161
C2 C1 C3 126.910 C2 C4 C6 123.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.059 C1 C3 H9 117.714
C2 C1 H7 118.059 C2 C4 H10 117.714
C3 C1 H7 115.031 C3 C5 H11 121.834
C3 C5 H13 121.764 C4 C2 H8 115.031
C4 C6 H12 121.834 C4 C6 H14 121.764
C5 C3 H9 119.124 C6 C4 H10 119.124
H11 C5 H13 116.402 H12 C6 H14 116.402

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