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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

LSDA/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.4717 1.2752 0.0000   -1.3893 -2.4094 0.0000
C2 1.3707 1.2765 0.0000   -0.4625 -1.8151 0.0000
H3 1.3272 -0.8317 0.0000   -1.5662 -0.0183 0.0000
C4 0.7249 0.0886 0.0000   -0.5618 -0.4666 0.0000
H5 -1.3272 0.8317 0.0000   1.5662 0.0183 0.0000
C6 -0.7249 -0.0886 0.0000   0.5618 0.4666 0.0000
H7 -2.4717 -1.2752 0.0000   1.3893 2.4094 0.0000
C8 -1.3707 -1.2765 0.0000   0.4625 1.8151 0.0000
H9 0.3717 -2.5651 0.0000   -1.7000 1.9565 0.0000
H10 -1.0376 -3.2158 0.8879   -0.8666 3.2661 0.8879
H11 -1.0376 -3.2158 -0.8879   -0.8666 3.2661 -0.8879
C12 -0.7249 -2.6388 0.0000   -0.8175 2.6116 0.0000
H13 -0.3717 2.5651 0.0000   1.7000 -1.9565 0.0000
H14 1.0376 3.2158 0.8879   0.8666 -3.2661 0.8879
H15 1.0376 3.2158 -0.8879   0.8666 -3.2661 -0.8879
C16 0.7249 2.6388 0.0000   0.8175 -2.6116 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.1010 2.3976 2.1117 3.8248 3.4754 5.5626 4.6126 4.3769 5.7683 5.7683 5.0535 3.1223 2.5712 2.5712 2.2160
C2 1.1010 2.1086 1.3521 2.7344 2.5011 4.6126 3.7462 3.9694 5.1739 5.1739 4.4409 2.1671 2.1588 2.1588 1.5076
H3 2.3976 2.1086 1.0998 3.1325 2.1826 3.8248 2.7344 1.9793 3.4735 3.4735 2.7344 3.7979 4.1538 4.1538 3.5223
C4 2.1117 1.3521 1.0998 2.1826 1.4607 3.4754 2.5011 2.6770 3.8489 3.8489 3.0888 2.7084 3.2659 3.2659 2.5502
H5 3.8248 2.7344 3.1325 2.1826 1.0998 2.3976 2.1086 3.7979 4.1538 4.1538 3.5223 1.9793 3.4735 3.4735 2.7344
C6 3.4754 2.5011 2.1826 1.4607 1.0998 2.1117 1.3521 2.7084 3.2659 3.2659 2.5502 2.6770 3.8489 3.8489 3.0888
H7 5.5626 4.6126 3.8248 3.4754 2.3976 2.1117 1.1010 3.1223 2.5712 2.5712 2.2160 4.3769 5.7683 5.7683 5.0535
C8 4.6126 3.7462 2.7344 2.5011 2.1086 1.3521 1.1010 2.1671 2.1588 2.1588 1.5076 3.9694 5.1739 5.1739 4.4409
H9 4.3769 3.9694 1.9793 2.6770 3.7979 2.7084 3.1223 2.1671 1.7883 1.7883 1.0991 5.1837 5.8865 5.8865 5.2158
H10 5.7683 5.1739 3.4735 3.8489 4.1538 3.2659 2.5712 2.1588 1.7883 1.7759 1.1042 5.8865 6.7581 6.9876 6.1783
H11 5.7683 5.1739 3.4735 3.8489 4.1538 3.2659 2.5712 2.1588 1.7883 1.7759 1.1042 5.8865 6.9876 6.7581 6.1783
C12 5.0535 4.4409 2.7344 3.0888 3.5223 2.5502 2.2160 1.5076 1.0991 1.1042 1.1042 5.2158 6.1783 6.1783 5.4731
H13 3.1223 2.1671 3.7979 2.7084 1.9793 2.6770 4.3769 3.9694 5.1837 5.8865 5.8865 5.2158 1.7883 1.7883 1.0991
H14 2.5712 2.1588 4.1538 3.2659 3.4735 3.8489 5.7683 5.1739 5.8865 6.7581 6.9876 6.1783 1.7883 1.7759 1.1042
H15 2.5712 2.1588 4.1538 3.2659 3.4735 3.8489 5.7683 5.1739 5.8865 6.9876 6.7581 6.1783 1.7883 1.7759 1.1042
C16 2.2160 1.5076 3.5223 2.5502 2.7344 3.0888 5.0535 4.4409 5.2158 6.1783 6.1783 5.4731 1.0991 1.1042 1.1042
Maximum atom distance is 6.9876Å 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 125.496 C4 C2 C16 126.106
C4 C6 C8 125.496 C6 C8 C12 126.106
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 118.460 H1 C2 C16 115.434
C2 C4 H3 118.265 C2 C16 H13 111.517
C2 C16 H14 110.542 C2 C16 H15 110.542
H3 C4 C6 116.238 C4 C6 H5 116.238
H5 C6 C8 118.265 C6 C8 H7 118.460
H7 C8 C12 115.434 C8 C12 H9 111.517
C8 C12 H10 110.542 C8 C12 H11 110.542
H9 C12 H10 108.519 H9 C12 H11 108.519
H10 C12 H11 107.063 H13 C16 H14 108.519
H13 C16 H15 108.519 H14 C16 H15 107.063

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