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Geometry for C8H8 (cyclooctatetraene) 1A1 D2D

1910171554
InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7- INChIKey=KDUIUFJBNGTBMD-BONZMOEMSA-N

LSDA/6-31G


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6730 1.5508 0.3832   0.6730 1.5508 0.3832
C2 -0.6730 1.5508 0.3832   -0.6730 1.5508 0.3832
C3 0.6730 -1.5508 0.3832   0.6730 -1.5508 0.3832
C4 -0.6730 -1.5508 0.3832   -0.6730 -1.5508 0.3832
C5 1.5508 0.6730 -0.3832   1.5508 0.6730 -0.3832
C6 -1.5508 0.6730 -0.3832   -1.5508 0.6730 -0.3832
C7 1.5508 -0.6730 -0.3832   1.5508 -0.6730 -0.3832
C8 -1.5508 -0.6730 -0.3832   -1.5508 -0.6730 -0.3832
H9 1.1827 2.3403 0.9575   1.1827 2.3403 0.9575
H10 -1.1827 2.3403 0.9575   -1.1827 2.3403 0.9575
H11 1.1827 -2.3403 0.9575   1.1827 -2.3403 0.9575
H12 -1.1827 -2.3403 0.9575   -1.1827 -2.3403 0.9575
H13 2.3403 1.1827 -0.9575   2.3403 1.1827 -0.9575
H14 -2.3403 1.1827 -0.9575   -2.3403 1.1827 -0.9575
H15 2.3403 -1.1827 -0.9575   2.3403 -1.1827 -0.9575
H16 -2.3403 -1.1827 -0.9575   -2.3403 -1.1827 -0.9575
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3461 3.1016 3.3811 1.4588 2.5106 2.5106 3.2370 1.1013 2.0969 3.9661 4.3491 2.1709 3.3186 3.4712 4.2837
C2 1.3461 3.3811 3.1016 2.5106 1.4588 3.2370 2.5106 2.0969 1.1013 4.3491 3.9661 3.3186 2.1709 4.2837 3.4712
C3 3.1016 3.3811 1.3461 2.5106 3.2370 1.4588 2.5106 3.9661 4.3491 1.1013 2.0969 3.4712 4.2837 2.1709 3.3186
C4 3.3811 3.1016 1.3461 3.2370 2.5106 2.5106 1.4588 4.3491 3.9661 2.0969 1.1013 4.2837 3.4712 3.3186 2.1709
C5 1.4588 2.5106 2.5106 3.2370 3.1016 1.3461 3.3811 2.1709 3.4712 3.3186 4.2837 1.1013 3.9661 2.0969 4.3491
C6 2.5106 1.4588 3.2370 2.5106 3.1016 3.3811 1.3461 3.4712 2.1709 4.2837 3.3186 3.9661 1.1013 4.3491 2.0969
C7 2.5106 3.2370 1.4588 2.5106 1.3461 3.3811 3.1016 3.3186 4.2837 2.1709 3.4712 2.0969 4.3491 1.1013 3.9661
C8 3.2370 2.5106 2.5106 1.4588 3.3811 1.3461 3.1016 4.2837 3.3186 3.4712 2.1709 4.3491 2.0969 3.9661 1.1013
H9 1.1013 2.0969 3.9661 4.3491 2.1709 3.4712 3.3186 4.2837 2.3654 4.6806 5.2444 2.5193 4.1736 4.1736 5.3376
H10 2.0969 1.1013 4.3491 3.9661 3.4712 2.1709 4.2837 3.3186 2.3654 5.2444 4.6806 4.1736 2.5193 5.3376 4.1736
H11 3.9661 4.3491 1.1013 2.0969 3.3186 4.2837 2.1709 3.4712 4.6806 5.2444 2.3654 4.1736 5.3376 2.5193 4.1736
H12 4.3491 3.9661 2.0969 1.1013 4.2837 3.3186 3.4712 2.1709 5.2444 4.6806 2.3654 5.3376 4.1736 4.1736 2.5193
H13 2.1709 3.3186 3.4712 4.2837 1.1013 3.9661 2.0969 4.3491 2.5193 4.1736 4.1736 5.3376 4.6806 2.3654 5.2444
H14 3.3186 2.1709 4.2837 3.4712 3.9661 1.1013 4.3491 2.0969 4.1736 2.5193 5.3376 4.1736 4.6806 5.2444 2.3654
H15 3.4712 4.2837 2.1709 3.3186 2.0969 4.3491 1.1013 3.9661 4.1736 5.3376 2.5193 4.1736 2.3654 5.2444 4.6806
H16 4.2837 3.4712 3.3186 2.1709 4.3491 2.0969 3.9661 1.1013 5.3376 4.1736 4.1736 2.5193 5.2444 2.3654 4.6806
Maximum atom distance is 5.3376Å between atoms H9 and H16.
picture of cyclooctatetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 126.989 C1 C5 C7 126.989
C2 C1 C5 126.989 C2 C6 C8 126.989
C3 C4 C8 126.989 C3 C7 C5 126.989
C4 C3 C7 126.989 C4 C8 C6 126.989
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.567 C1 C5 H13 115.267
C2 C1 H9 117.567 C2 C6 H14 115.267
C3 C4 H12 117.567 C3 C7 H15 115.267
C4 C3 H11 117.567 C4 C8 H16 115.267
C5 C1 H9 115.267 C5 C7 H15 117.567
C6 C2 H10 115.267 C6 C8 H16 117.567
C7 C3 H11 115.267 C7 C5 H13 117.567
C8 C4 H12 115.267 C8 C6 H14 117.567

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