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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5744 2.2838 0.0000   -0.0585 -2.7733 0.0000
C2 0.5942 1.7880 0.0000   0.4873 -1.8201 0.0000
H3 1.5624 -0.0705 0.0000   -1.3435 -0.8006 0.0000
C4 0.5860 0.4297 0.0000   -0.2530 -0.6812 0.0000
H5 -1.5624 0.0705 0.0000   1.3435 0.8006 0.0000
C6 -0.5860 -0.4297 0.0000   0.2530 0.6812 0.0000
H7 -1.5744 -2.2838 0.0000   0.0585 2.7733 0.0000
C8 -0.5942 -1.7880 0.0000   -0.4873 1.8201 0.0000
H9 1.5523 -2.1877 0.0000   -2.4997 0.9731 0.0000
H10 0.5649 -3.3799 0.8849   -2.3309 2.5118 0.8849
H11 0.5649 -3.3799 -0.8849   -2.3309 2.5118 -0.8849
C12 0.5860 -2.7154 0.0000   -1.9830 1.9454 0.0000
H13 -1.5523 2.1877 0.0000   2.4997 -0.9731 0.0000
H14 -0.5649 3.3799 0.8849   2.3309 -2.5118 0.8849
H15 -0.5649 3.3799 -0.8849   2.3309 -2.5118 -0.8849
C16 -0.5860 2.7154 0.0000   1.9830 -1.9454 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0984 2.3543 2.1011 3.8390 3.4685 5.5478 4.6133 4.4715 5.8206 5.8206 5.0960 3.1281 2.5614 2.5614 2.2030
C2 1.0984 2.0956 1.3583 2.7569 2.5122 4.6133 3.7683 4.0895 5.2432 5.2432 4.5035 2.1834 2.1588 2.1588 1.5009
H3 2.3543 2.0956 1.0971 3.1279 2.1782 3.8390 2.7569 2.1172 3.5679 3.5679 2.8194 3.8471 4.1489 4.1489 3.5180
C4 2.1011 1.3583 1.0971 2.1782 1.4533 3.4685 2.5122 2.7901 3.9111 3.9111 3.1452 2.7681 3.2880 3.2880 2.5686
H5 3.8390 2.7569 3.1279 2.1782 1.0971 2.3543 2.0956 3.8471 4.1489 4.1489 3.5180 2.1172 3.5679 3.5679 2.8194
C6 3.4685 2.5122 2.1782 1.4533 1.0971 2.1011 1.3583 2.7681 3.2880 3.2880 2.5686 2.7901 3.9111 3.9111 3.1452
H7 5.5478 4.6133 3.8390 3.4685 2.3543 2.1011 1.0984 3.1281 2.5614 2.5614 2.2030 4.4715 5.8206 5.8206 5.0960
C8 4.6133 3.7683 2.7569 2.5122 2.0956 1.3583 1.0984 2.1834 2.1588 2.1588 1.5009 4.0895 5.2432 5.2432 4.5035
H9 4.4715 4.0895 2.1172 2.7901 3.8471 2.7681 3.1281 2.1834 1.7831 1.7831 1.1011 5.3649 6.0219 6.0219 5.3491
H10 5.8206 5.2432 3.5679 3.9111 4.1489 3.2880 2.5614 2.1588 1.7831 1.7698 1.1068 6.0219 6.8535 7.0783 6.2658
H11 5.8206 5.2432 3.5679 3.9111 4.1489 3.2880 2.5614 2.1588 1.7831 1.7698 1.1068 6.0219 7.0783 6.8535 6.2658
C12 5.0960 4.5035 2.8194 3.1452 3.5180 2.5686 2.2030 1.5009 1.1011 1.1068 1.1068 5.3491 6.2658 6.2658 5.5559
H13 3.1281 2.1834 3.8471 2.7681 2.1172 2.7901 4.4715 4.0895 5.3649 6.0219 6.0219 5.3491 1.7831 1.7831 1.1011
H14 2.5614 2.1588 4.1489 3.2880 3.5679 3.9111 5.8206 5.2432 6.0219 6.8535 7.0783 6.2658 1.7831 1.7698 1.1068
H15 2.5614 2.1588 4.1489 3.2880 3.5679 3.9111 5.8206 5.2432 6.0219 7.0783 6.8535 6.2658 1.7831 1.7698 1.1068
C16 2.2030 1.5009 3.5180 2.5686 2.8194 3.1452 5.0960 4.5035 5.3491 6.2658 6.2658 5.5559 1.1011 1.1068 1.1068
Maximum atom distance is 7.0783Å 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 126.604 C4 C2 C16 127.815
C4 C6 C8 126.604 C6 C8 C12 127.815
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.179 H1 C2 C16 115.007
C2 C4 H3 116.779 C2 C16 H13 113.196
C2 C16 H14 110.855 C2 C16 H15 110.855
H3 C4 C6 116.617 C4 C6 H5 116.617
H5 C6 C8 116.779 C6 C8 H7 117.179
H7 C8 C12 115.007 C8 C12 H9 113.196
C8 C12 H10 110.855 C8 C12 H11 110.855
H9 C12 H10 107.723 H9 C12 H11 107.723
H10 C12 H11 106.171 H13 C16 H14 107.723
H13 C16 H15 107.723 H14 C16 H15 106.171

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