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Geometry for C6H10 (2,4-Hexadiene, (Z,Z)-) 1A' CS

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.9249 -2.6060 0.0000   2.1964 -1.6800 0.0000
C2 1.0945 -1.5355 0.0000   1.7548 -0.6903 0.0000
H3 -0.9626 -1.2316 0.0000   -0.1353 -1.5572 0.0000
C4 -0.0000 -0.7420 0.0000   0.4046 -0.6219 0.0000
H5 0.9626 1.2315 0.0000   0.1353 1.5572 0.0000
C6 0.0000 0.7419 0.0000   -0.4046 0.6219 0.0000
H7 -0.9249 2.6059 0.0000   -2.1963 1.6800 0.0000
C8 -1.0945 1.5355 0.0000   -1.7547 0.6903 0.0000
H9 -2.6891 0.0385 0.0000   -2.2751 -1.4341 0.0000
H10 -3.0615 1.5228 0.8796   -3.3967 -0.3930 0.8796
H11 -3.0615 1.5228 -0.8796   -3.3967 -0.3930 -0.8796
C12 -2.5550 1.1172 0.0000   -2.7509 -0.4569 0.0000
H13 2.6891 -0.0385 0.0000   2.2750 1.4341 0.0000
H14 3.0615 -1.5228 0.8796   3.3967 0.3930 0.8796
H15 3.0615 -1.5228 -0.8796   3.3967 0.3930 -0.8796
C16 2.5550 -1.1171 0.0000   2.7509 0.4569 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0838 2.3349 2.0809 3.8377 3.4733 5.5304 4.6076 4.4782 5.8062 5.8062 5.0962 3.1152 2.5519 2.5519 2.2077
C2 1.0838 2.0794 1.3519 2.7702 2.5268 4.6075 3.7713 4.0979 5.2344 5.2344 4.5117 2.1872 2.1548 2.1548 1.5193
H3 2.3349 2.0794 1.0799 3.1262 2.1958 3.8377 2.7702 2.1434 3.5729 3.5729 2.8377 3.8416 4.1294 4.1294 3.5195
C4 2.0809 1.3519 1.0799 2.1957 1.4839 3.4733 2.5268 2.8001 3.9084 3.9084 3.1598 2.7796 3.2797 3.2797 2.5824
H5 3.8377 2.7702 3.1262 2.1957 1.0799 2.3349 2.0794 3.8416 4.1294 4.1294 3.5195 2.1433 3.5729 3.5729 2.8376
C6 3.4733 2.5268 2.1958 1.4839 1.0799 2.0808 1.3519 2.7796 3.2797 3.2797 2.5824 2.8000 3.9084 3.9084 3.1598
H7 5.5304 4.6075 3.8377 3.4733 2.3349 2.0808 1.0838 3.1152 2.5519 2.5519 2.2077 4.4781 5.8062 5.8062 5.0962
C8 4.6076 3.7713 2.7702 2.5268 2.0794 1.3519 1.0838 2.1872 2.1548 2.1548 1.5193 4.0979 5.2344 5.2344 4.5117
H9 4.4782 4.0979 2.1434 2.8001 3.8416 2.7796 3.1152 2.1872 1.7651 1.7651 1.0870 5.3787 6.0234 6.0234 5.3699
H10 5.8062 5.2344 3.5729 3.9084 4.1294 3.2797 2.5519 2.1548 1.7651 1.7592 1.0931 6.0233 6.8387 7.0613 6.2681
H11 5.8062 5.2344 3.5729 3.9084 4.1294 3.2797 2.5519 2.1548 1.7651 1.7592 1.0931 6.0233 7.0613 6.8387 6.2681
C12 5.0962 4.5117 2.8377 3.1598 3.5195 2.5824 2.2077 1.5193 1.0870 1.0931 1.0931 5.3699 6.2681 6.2681 5.5772
H13 3.1152 2.1872 3.8416 2.7796 2.1433 2.8000 4.4781 4.0979 5.3787 6.0233 6.0233 5.3699 1.7651 1.7651 1.0870
H14 2.5519 2.1548 4.1294 3.2797 3.5729 3.9084 5.8062 5.2344 6.0234 6.8387 7.0613 6.2681 1.7651 1.7592 1.0931
H15 2.5519 2.1548 4.1294 3.2797 3.5729 3.9084 5.8062 5.2344 6.0234 7.0613 6.8387 6.2681 1.7651 1.7592 1.0931
C16 2.2077 1.5193 3.5195 2.5824 2.8376 3.1598 5.0962 4.5117 5.3699 6.2681 6.2681 5.5772 1.0870 1.0931 1.0931
Maximum atom distance is 7.0613Å between atoms H10 and H15.
picture of 2,4-Hexadiene, (Z,Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C6 125.943 C4 C2 C16 128.073
C4 C6 C8 125.943 C6 C8 C12 128.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 116.941 H1 C2 C16 114.986
C2 C4 H3 117.097 C2 C16 H13 113.067
C2 C16 H14 110.076 C2 C16 H15 110.076
H3 C4 C6 116.960 C4 C6 H5 116.959
H5 C6 C8 117.097 C6 C8 H7 116.941
H7 C8 C12 114.985 C8 C12 H9 113.068
C8 C12 H10 110.076 C8 C12 H11 110.076
H9 C12 H10 108.128 H9 C12 H11 108.128
H10 C12 H11 107.164 H13 C16 H14 108.128
H13 C16 H15 108.128 H14 C16 H15 107.164

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