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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.4383 -1.3205 0.0000   1.3105 2.4437 0.0000
C2 -1.3427 -1.3238 0.0000   0.3936 1.8441 0.0000
H3 -1.3591 0.7656 0.0000   1.5562 0.1078 0.0000
C4 -0.7180 -0.1210 0.0000   0.5332 0.4958 0.0000
H5 1.3591 -0.7656 0.0000   -1.5562 -0.1078 0.0000
C6 0.7180 0.1210 0.0000   -0.5332 -0.4958 0.0000
H7 2.4383 1.3205 0.0000   -1.3105 -2.4437 0.0000
C8 1.3427 1.3238 0.0000   -0.3936 -1.8441 0.0000
H9 -0.3804 2.6736 0.0000   1.7878 -2.0240 0.0000
H10 1.0431 3.2757 0.8829   0.9300 -3.3096 0.8829
H11 1.0431 3.2757 -0.8829   0.9300 -3.3096 -0.8829
C12 0.7180 2.6963 0.0000   0.8829 -2.6469 0.0000
H13 0.3804 -2.6736 0.0000   -1.7878 2.0240 0.0000
H14 -1.0431 -3.2757 0.8829   -0.9300 3.3096 0.8829
H15 -1.0431 -3.2757 -0.8829   -0.9300 3.3096 -0.8829
C16 -0.7180 -2.6963 0.0000   -0.8829 2.6469 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0955 2.3487 2.0972 3.8377 3.4698 5.5458 4.6140 4.4931 5.8331 5.8331 5.1085 3.1266 2.5591 2.5591 2.2028
C2 1.0955 2.0895 1.3554 2.7589 2.5168 4.6140 3.7712 4.1116 5.2562 5.2562 4.5175 2.1888 2.1631 2.1631 1.5080
H3 2.3487 2.0895 1.0941 3.1198 2.1748 3.8377 2.7589 2.1444 3.5848 3.5848 2.8358 3.8541 4.1487 4.1487 3.5208
C4 2.0972 1.3554 1.0941 2.1748 1.4562 3.4698 2.5168 2.8149 3.9266 3.9266 3.1621 2.7789 3.2921 3.2921 2.5753
H5 3.8377 2.7589 3.1198 2.1748 1.0941 2.3487 2.0895 3.8541 4.1487 4.1487 3.5208 2.1444 3.5848 3.5848 2.8358
C6 3.4698 2.5168 2.1748 1.4562 1.0941 2.0972 1.3554 2.7789 3.2921 3.2921 2.5753 2.8149 3.9266 3.9266 3.1621
H7 5.5458 4.6140 3.8377 3.4698 2.3487 2.0972 1.0955 3.1266 2.5591 2.5591 2.2028 4.4931 5.8331 5.8331 5.1085
C8 4.6140 3.7712 2.7589 2.5168 2.0895 1.3554 1.0955 2.1888 2.1631 2.1631 1.5080 4.1116 5.2562 5.2562 4.5175
H9 4.4931 4.1116 2.1444 2.8149 3.8541 2.7789 3.1266 2.1888 1.7800 1.7800 1.0986 5.4010 6.0509 6.0509 5.3805
H10 5.8331 5.2562 3.5848 3.9266 4.1487 3.2921 2.5591 2.1631 1.7800 1.7658 1.1050 6.0509 6.8756 7.0987 6.2886
H11 5.8331 5.2562 3.5848 3.9266 4.1487 3.2921 2.5591 2.1631 1.7800 1.7658 1.1050 6.0509 7.0987 6.8756 6.2886
C12 5.1085 4.5175 2.8358 3.1621 3.5208 2.5753 2.2028 1.5080 1.0986 1.1050 1.1050 5.3805 6.2886 6.2886 5.5805
H13 3.1266 2.1888 3.8541 2.7789 2.1444 2.8149 4.4931 4.1116 5.4010 6.0509 6.0509 5.3805 1.7800 1.7800 1.0986
H14 2.5591 2.1631 4.1487 3.2921 3.5848 3.9266 5.8331 5.2562 6.0509 6.8756 7.0987 6.2886 1.7800 1.7658 1.1050
H15 2.5591 2.1631 4.1487 3.2921 3.5848 3.9266 5.8331 5.2562 6.0509 7.0987 6.8756 6.2886 1.7800 1.7658 1.1050
C16 2.2028 1.5080 3.5208 2.5753 2.8358 3.1621 5.1085 4.5175 5.3805 6.2886 6.2886 5.5805 1.0986 1.1050 1.1050
Maximum atom distance is 7.0987Å 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 127.012 C4 C2 C16 128.077
C4 C6 C8 127.012 C6 C8 C12 128.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.273 H1 C2 C16 114.650
C2 C4 H3 116.680 C2 C16 H13 113.290
C2 C16 H14 110.816 C2 C16 H15 110.816
H3 C4 C6 116.308 C4 C6 H5 116.308
H5 C6 C8 116.680 C6 C8 H7 117.273
H7 C8 C12 114.650 C8 C12 H9 113.290
C8 C12 H10 110.816 C8 C12 H11 110.816
H9 C12 H10 107.758 H9 C12 H11 107.758
H10 C12 H11 106.076 H13 C16 H14 107.758
H13 C16 H15 107.758 H14 C16 H15 106.076

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