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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

MP2=FULL/6-311G*


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6739 1.5320 0.4149   1.5320 0.6739 0.4149
C2 -0.6739 1.5320 0.4149   1.5320 -0.6739 0.4149
C3 0.6739 -1.5320 0.4149   -1.5320 0.6739 0.4149
C4 -0.6739 -1.5320 0.4149   -1.5320 -0.6739 0.4149
C5 1.5320 0.6739 -0.4149   0.6739 1.5320 -0.4149
C6 -1.5320 0.6739 -0.4149   0.6739 -1.5320 -0.4149
C7 1.5320 -0.6739 -0.4149   -0.6739 1.5320 -0.4149
C8 -1.5320 -0.6739 -0.4149   -0.6739 -1.5320 -0.4149
H9 1.1841 2.2790 1.0238   2.2790 1.1841 1.0238
H10 -1.1841 2.2790 1.0238   2.2790 -1.1841 1.0238
H11 1.1841 -2.2790 1.0238   -2.2790 1.1841 1.0238
H12 -1.1841 -2.2790 1.0238   -2.2790 -1.1841 1.0238
H13 2.2790 1.1841 -1.0238   1.1841 2.2790 -1.0238
H14 -2.2790 1.1841 -1.0238   1.1841 -2.2790 -1.0238
H15 2.2790 -1.1841 -1.0238   -1.1841 2.2790 -1.0238
H16 -2.2790 -1.1841 -1.0238   -1.1841 -2.2790 -1.0238
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3478 3.0640 3.3473 1.4702 2.5082 2.5082 3.2281 1.0904 2.0931 3.8929 4.2833 2.1834 3.3031 3.4675 4.2622
C2 1.3478 3.3473 3.0640 2.5082 1.4702 3.2281 2.5082 2.0931 1.0904 4.2833 3.8929 3.3031 2.1834 4.2622 3.4675
C3 3.0640 3.3473 1.3478 2.5082 3.2281 1.4702 2.5082 3.8929 4.2833 1.0904 2.0931 3.4675 4.2622 2.1834 3.3031
C4 3.3473 3.0640 1.3478 3.2281 2.5082 2.5082 1.4702 4.2833 3.8929 2.0931 1.0904 4.2622 3.4675 3.3031 2.1834
C5 1.4702 2.5082 2.5082 3.2281 3.0640 1.3478 3.3473 2.1834 3.4675 3.3031 4.2622 1.0904 3.8929 2.0931 4.2833
C6 2.5082 1.4702 3.2281 2.5082 3.0640 3.3473 1.3478 3.4675 2.1834 4.2622 3.3031 3.8929 1.0904 4.2833 2.0931
C7 2.5082 3.2281 1.4702 2.5082 1.3478 3.3473 3.0640 3.3031 4.2622 2.1834 3.4675 2.0931 4.2833 1.0904 3.8929
C8 3.2281 2.5082 2.5082 1.4702 3.3473 1.3478 3.0640 4.2622 3.3031 3.4675 2.1834 4.2833 2.0931 3.8929 1.0904
H9 1.0904 2.0931 3.8929 4.2833 2.1834 3.4675 3.3031 4.2622 2.3683 4.5579 5.1365 2.5671 4.1695 4.1695 5.3084
H10 2.0931 1.0904 4.2833 3.8929 3.4675 2.1834 4.2622 3.3031 2.3683 5.1365 4.5579 4.1695 2.5671 5.3084 4.1695
H11 3.8929 4.2833 1.0904 2.0931 3.3031 4.2622 2.1834 3.4675 4.5579 5.1365 2.3683 4.1695 5.3084 2.5671 4.1695
H12 4.2833 3.8929 2.0931 1.0904 4.2622 3.3031 3.4675 2.1834 5.1365 4.5579 2.3683 5.3084 4.1695 4.1695 2.5671
H13 2.1834 3.3031 3.4675 4.2622 1.0904 3.8929 2.0931 4.2833 2.5671 4.1695 4.1695 5.3084 4.5579 2.3683 5.1365
H14 3.3031 2.1834 4.2622 3.4675 3.8929 1.0904 4.2833 2.0931 4.1695 2.5671 5.3084 4.1695 4.5579 5.1365 2.3683
H15 3.4675 4.2622 2.1834 3.3031 2.0931 4.2833 1.0904 3.8929 4.1695 5.3084 2.5671 4.1695 2.3683 5.1365 4.5579
H16 4.2622 3.4675 3.3031 2.1834 4.2833 2.0931 3.8929 1.0904 5.3084 4.1695 4.1695 2.5671 5.1365 2.3683 4.5579
Maximum atom distance is 5.3084Å 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 125.710 C1 C5 C7 125.710
C2 C1 C5 125.710 C2 C6 C8 125.710
C3 C4 C8 125.710 C3 C7 C5 125.710
C4 C3 C7 125.710 C4 C8 C6 125.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.900 C1 C5 H13 116.226
C2 C1 H9 117.900 C2 C6 H14 116.226
C3 C4 H12 117.900 C3 C7 H15 116.226
C4 C3 H11 117.900 C4 C8 H16 116.226
C5 C1 H9 116.226 C5 C7 H15 117.900
C6 C2 H10 116.226 C6 C8 H16 117.900
C7 C3 H11 116.226 C7 C5 H13 117.900
C8 C4 H12 116.226 C8 C6 H14 117.900

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