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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1' D3H

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

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


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2918   1.2918 0.0000 0.0000
C2 0.0000 0.0000 -1.2918   -1.2918 0.0000 -0.0000
C3 -0.1052 1.4357 0.7676   0.7676 -1.4357 0.1052
C4 1.2960 -0.6268 0.7676   0.7676 0.6268 -1.2960
C5 -1.1908 -0.8090 0.7676   0.7676 0.8090 1.1908
C6 0.1052 1.4357 -0.7676   -0.7676 -1.4357 -0.1052
C7 -1.2960 -0.6268 -0.7676   -0.7676 0.6268 1.2960
C8 1.1908 -0.8090 -0.7676   -0.7676 0.8090 -1.1908
H9 0.0000 0.0000 2.4007   2.4007 0.0000 0.0000
H10 0.0000 0.0000 -2.4007   -2.4007 0.0000 -0.0000
H11 0.7363 2.0362 1.1741   1.1741 -2.0362 -0.7363
H12 -1.0422 1.9355 1.2036   1.2036 -1.9355 1.0422
H13 1.3953 -1.6557 1.1741   1.1741 1.6557 -1.3953
H14 2.1973 -0.0652 1.2036   1.2036 0.0652 -2.1973
H15 -2.1316 -0.3805 1.1741   1.1741 0.3805 2.1316
H16 -1.1551 -1.8703 1.2036   1.2036 1.8703 1.1551
H17 -0.7363 2.0362 -1.1741   -1.1741 -2.0362 0.7363
H18 1.0422 1.9355 -1.2036   -1.2036 -1.9355 -1.0422
H19 -1.3953 -1.6557 -1.1741   -1.1741 1.6557 1.3953
H20 -2.1973 -0.0652 -1.2036   -1.2036 0.0652 2.1973
H21 2.1316 -0.3805 -1.1741   -1.1741 0.3805 -2.1316
H22 1.1551 -1.8703 -1.2036   -1.2036 1.8703 -1.1551
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22
C1 2.5836 1.5321 1.5321 1.5321 2.5127 2.5127 2.5127 1.1089 3.6925 2.1685 2.2000 2.1685 2.2000 2.1685 2.2000 3.2816 3.3256 3.2816 3.3256 3.2816 3.3256
C2 2.5836 2.5127 2.5127 2.5127 1.5321 1.5321 1.5321 3.6925 1.1089 3.2816 3.3256 3.2816 3.3256 3.2816 3.3256 2.1685 2.2000 2.1685 2.2000 2.1685 2.2000
C3 1.5321 2.5127 2.4934 2.4934 1.5495 2.8335 3.0124 2.1771 3.4800 1.1108 1.1480 3.4603 2.7828 2.7514 3.4961 2.1281 2.3349 3.8719 3.2427 3.4744 4.0502
C4 1.5321 2.5127 2.4934 2.4934 2.8335 3.0124 1.5495 2.1771 3.4800 2.7514 3.4961 1.1108 1.1480 3.4603 2.7828 3.8719 3.2427 3.4744 4.0502 2.1281 2.3349
C5 1.5321 2.5127 2.4934 2.4934 3.0124 1.5495 2.8335 2.1771 3.4800 3.4603 2.7828 2.7514 3.4961 1.1108 1.1480 3.4744 4.0502 2.1281 2.3349 3.8719 3.2427
C6 2.5127 1.5321 1.5495 2.8335 3.0124 2.4934 2.4934 3.4800 2.1771 2.1281 2.3349 3.8719 3.2427 3.4744 4.0502 1.1108 1.1480 3.4603 2.7828 2.7514 3.4961
C7 2.5127 1.5321 2.8335 3.0124 1.5495 2.4934 2.4934 3.4800 2.1771 3.8719 3.2427 3.4744 4.0502 2.1281 2.3349 2.7514 3.4961 1.1108 1.1480 3.4603 2.7828
C8 2.5127 1.5321 3.0124 1.5495 2.8335 2.4934 2.4934 3.4800 2.1771 3.4744 4.0502 2.1281 2.3349 3.8719 3.2427 3.4603 2.7828 2.7514 3.4961 1.1108 1.1480
H9 1.1089 3.6925 2.1771 2.1771 2.1771 3.4800 3.4800 3.4800 4.8015 2.4886 2.5031 2.4886 2.5031 2.4886 2.5031 4.1794 4.2218 4.1794 4.2218 4.1794 4.2218
H10 3.6925 1.1089 3.4800 3.4800 3.4800 2.1771 2.1771 2.1771 4.8015 4.1794 4.2218 4.1794 4.2218 4.1794 4.2218 2.4886 2.5031 2.4886 2.5031 2.4886 2.5031
H11 2.1685 3.2816 1.1108 2.7514 3.4603 2.1281 3.8719 3.4744 2.4886 4.1794 1.7816 3.7503 2.5596 3.7503 4.3404 2.7717 2.3994 4.8670 4.3214 3.6471 4.5924
H12 2.2000 3.3256 1.1480 3.4961 2.7828 2.3349 3.2427 4.0502 2.5031 4.2218 1.7816 4.3404 3.8075 2.5596 3.8075 2.3994 3.1842 4.3214 3.3363 4.5924 5.0107
H13 2.1685 3.2816 3.4603 1.1108 2.7514 3.8719 3.4744 2.1281 2.4886 4.1794 3.7503 4.3404 1.7816 3.7503 2.5596 4.8670 4.3214 3.6471 4.5924 2.7717 2.3994
H14 2.2000 3.3256 2.7828 1.1480 3.4961 3.2427 4.0502 2.3349 2.5031 4.2218 2.5596 3.8075 1.7816 4.3404 3.8075 4.3214 3.3363 4.5924 5.0107 2.3994 3.1842
H15 2.1685 3.2816 2.7514 3.4603 1.1108 3.4744 2.1281 3.8719 2.4886 4.1794 3.7503 2.5596 3.7503 4.3404 1.7816 3.6471 4.5924 2.7717 2.3994 4.8670 4.3214
H16 2.2000 3.3256 3.4961 2.7828 1.1480 4.0502 2.3349 3.2427 2.5031 4.2218 4.3404 3.8075 2.5596 3.8075 1.7816 4.5924 5.0107 2.3994 3.1842 4.3214 3.3363
H17 3.2816 2.1685 2.1281 3.8719 3.4744 1.1108 2.7514 3.4603 4.1794 2.4886 2.7717 2.3994 4.8670 4.3214 3.6471 4.5924 1.7816 3.7503 2.5596 3.7503 4.3404
H18 3.3256 2.2000 2.3349 3.2427 4.0502 1.1480 3.4961 2.7828 4.2218 2.5031 2.3994 3.1842 4.3214 3.3363 4.5924 5.0107 1.7816 4.3404 3.8075 2.5596 3.8075
H19 3.2816 2.1685 3.8719 3.4744 2.1281 3.4603 1.1108 2.7514 4.1794 2.4886 4.8670 4.3214 3.6471 4.5924 2.7717 2.3994 3.7503 4.3404 1.7816 3.7503 2.5596
H20 3.3256 2.2000 3.2427 4.0502 2.3349 2.7828 1.1480 3.4961 4.2218 2.5031 4.3214 3.3363 4.5924 5.0107 2.3994 3.1842 2.5596 3.8075 1.7816 4.3404 3.8075
H21 3.2816 2.1685 3.4744 2.1281 3.8719 2.7514 3.4603 1.1108 4.1794 2.4886 3.6471 4.5924 2.7717 2.3994 4.8670 4.3214 3.7503 2.5596 3.7503 4.3404 1.7816
H22 3.3256 2.2000 4.0502 2.3349 3.2427 3.4961 2.7828 1.1480 4.2218 2.5031 4.5924 5.0107 2.3994 3.1842 4.3214 3.3363 4.3404 3.8075 2.5596 3.8075 1.7816
Maximum atom distance is 5.0107Å between atoms H12 and H22.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.251 C1 C4 C8 109.251
C1 C5 C7 109.251 C2 C6 C3 109.251
C2 C7 C5 109.251 C2 C8 C4 109.251
C3 C1 C4 108.927 C3 C1 C5 108.927
C4 C1 C5 108.927 C6 C2 C7 108.927
C6 C2 C8 108.927 C7 C2 C8 108.927
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.231 C1 C3 H12 109.513
C1 C4 H13 109.231 C1 C4 H14 109.513
C1 C5 H15 109.231 C1 C5 H17 69.950
C2 C6 H17 109.231 C2 C6 H18 109.513
C2 C7 H19 109.231 C2 C7 H20 109.513
C2 C8 H21 109.231 C2 C8 H22 109.513
C3 C1 H9 110.011 C3 C6 H17 105.054
C3 C6 H18 119.150 C4 C1 H9 110.011
C4 C8 H21 105.055 C4 C8 H22 119.150
C5 C1 H9 110.011 C5 C7 H19 105.054
C5 C7 H20 119.150 C6 C2 H10 110.011
C6 C3 H11 105.054 C6 C3 H12 119.150
C7 C2 H10 110.011 C7 C5 H15 105.055
C7 C5 H16 119.150 C8 C2 H10 110.011
C8 C4 H13 105.054 C8 C4 H14 119.150
H11 C3 H12 104.121 H13 C4 H14 104.121
H15 C5 H16 104.121 H17 C6 H18 104.121
H19 C7 H20 104.121 H21 C8 H22 104.121

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