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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

B3LYP/CEP-121G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3076   1.3076 0.0000 0.0000
C2 0.0000 0.0000 -1.3076   -1.3076 0.0000 0.0000
C3 -0.0253 1.4595 0.7843   0.7843 -1.4595 0.0253
C4 1.2766 -0.7078 0.7843   0.7843 0.7078 -1.2766
C5 -1.2513 -0.7517 0.7843   0.7843 0.7517 1.2513
C6 0.0253 1.4595 -0.7843   -0.7843 -1.4595 -0.0253
C7 -1.2766 -0.7078 -0.7843   -0.7843 0.7078 1.2766
C8 1.2513 -0.7517 -0.7843   -0.7843 0.7517 -1.2513
H9 0.0000 0.0000 2.4075   2.4075 0.0000 0.0000
H10 0.0000 0.0000 -2.4075   -2.4075 0.0000 0.0000
H11 0.8250 2.0183 1.2004   1.2004 -2.0183 -0.8250
H12 -0.9345 1.9631 1.1431   1.1431 -1.9631 0.9345
H13 1.3354 -1.7236 1.2004   1.2004 1.7236 -1.3354
H14 2.1674 -0.1722 1.1431   1.1431 0.1722 -2.1674
H15 -2.1604 -0.2947 1.2004   1.2004 0.2947 2.1604
H16 -1.2328 -1.7909 1.1431   1.1431 1.7909 1.2328
H17 -0.8250 2.0183 -1.2004   -1.2004 -2.0183 0.8250
H18 0.9345 1.9631 -1.1431   -1.1431 -1.9631 -0.9345
H19 -1.3354 -1.7236 -1.2004   -1.2004 1.7236 1.3354
H20 -2.1674 -0.1722 -1.1431   -1.1431 0.1722 2.1674
H21 2.1604 -0.2947 -1.2004   -1.2004 0.2947 -2.1604
H22 1.2328 -1.7909 -1.1431   -1.1431 1.7909 -1.2328
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 2.6152 1.5507 1.5507 1.5507 2.5509 2.5509 2.5509 1.0999 3.7151 2.1830 2.1804 2.1830 2.1804 2.1830 2.1804 3.3233 3.2762 3.3233 3.2762 3.3233 3.2762
C2 2.6152 2.5509 2.5509 2.5509 1.5507 1.5507 1.5507 3.7151 1.0999 3.3233 3.2762 3.3233 3.2762 3.3233 3.2762 2.1830 2.1804 2.1830 2.1804 2.1830 2.1804
C3 1.5507 2.5509 2.5283 2.5283 1.5695 2.9536 2.9966 2.1830 3.5097 1.0993 1.0996 3.4867 2.7567 2.7944 3.4860 2.2115 2.2114 3.9733 3.3115 3.4342 3.9829
C4 1.5507 2.5509 2.5283 2.5283 2.9536 2.9966 1.5695 2.1830 3.5097 2.7944 3.4860 1.0993 1.0996 3.4867 2.7567 3.9733 3.3115 3.4342 3.9829 2.2115 2.2114
C5 1.5507 2.5509 2.5283 2.5283 2.9966 1.5695 2.9536 2.1830 3.5097 3.4867 2.7567 2.7944 3.4860 1.0993 1.0996 3.4342 3.9829 2.2115 2.2114 3.9733 3.3115
C6 2.5509 1.5507 1.5695 2.9536 2.9966 2.5283 2.5283 3.5097 2.1830 2.2115 2.2114 3.9733 3.3115 3.4342 3.9829 1.0993 1.0996 3.4867 2.7567 2.7944 3.4860
C7 2.5509 1.5507 2.9536 2.9966 1.5695 2.5283 2.5283 3.5097 2.1830 3.9733 3.3115 3.4342 3.9829 2.2115 2.2114 2.7944 3.4860 1.0993 1.0996 3.4867 2.7567
C8 2.5509 1.5507 2.9966 1.5695 2.9536 2.5283 2.5283 3.5097 2.1830 3.4342 3.9829 2.2115 2.2114 3.9733 3.3115 3.4867 2.7567 2.7944 3.4860 1.0993 1.0996
H9 1.0999 3.7151 2.1830 2.1830 2.1830 3.5097 3.5097 3.5097 4.8149 2.4922 2.5151 2.4922 2.5151 2.4922 2.5151 4.2155 4.1634 4.2155 4.1634 4.2155 4.1634
H10 3.7151 1.0999 3.5097 3.5097 3.5097 2.1830 2.1830 2.1830 4.8149 4.2155 4.1634 4.2155 4.1634 4.2155 4.1634 2.4922 2.5151 2.4922 2.5151 2.4922 2.5151
H11 2.1830 3.3233 1.0993 2.7944 3.4867 2.2115 3.9733 3.4342 2.4922 4.2155 1.7613 3.7766 2.5698 3.7766 4.3299 2.9130 2.3467 4.9429 4.3869 3.5912 4.4909
H12 2.1804 3.2762 1.0996 3.4860 2.7567 2.2114 3.3115 3.9829 2.5151 4.1634 1.7613 4.3299 3.7659 2.5698 3.7659 2.3467 2.9531 4.3869 3.3626 4.4909 4.9008
H13 2.1830 3.3233 3.4867 1.0993 2.7944 3.9733 3.4342 2.2115 2.4922 4.2155 3.7766 4.3299 1.7613 3.7766 2.5698 4.9429 4.3869 3.5912 4.4909 2.9130 2.3467
H14 2.1804 3.2762 2.7567 1.0996 3.4860 3.3115 3.9829 2.2114 2.5151 4.1634 2.5698 3.7659 1.7613 4.3299 3.7659 4.3869 3.3626 4.4909 4.9008 2.3467 2.9531
H15 2.1830 3.3233 2.7944 3.4867 1.0993 3.4342 2.2115 3.9733 2.4922 4.2155 3.7766 2.5698 3.7766 4.3299 1.7613 3.5912 4.4909 2.9130 2.3467 4.9429 4.3869
H16 2.1804 3.2762 3.4860 2.7567 1.0996 3.9829 2.2114 3.3115 2.5151 4.1634 4.3299 3.7659 2.5698 3.7659 1.7613 4.4909 4.9008 2.3467 2.9531 4.3869 3.3626
H17 3.3233 2.1830 2.2115 3.9733 3.4342 1.0993 2.7944 3.4867 4.2155 2.4922 2.9130 2.3467 4.9429 4.3869 3.5912 4.4909 1.7613 3.7766 2.5698 3.7766 4.3299
H18 3.2762 2.1804 2.2114 3.3115 3.9829 1.0996 3.4860 2.7567 4.1634 2.5151 2.3467 2.9531 4.3869 3.3626 4.4909 4.9008 1.7613 4.3299 3.7659 2.5698 3.7659
H19 3.3233 2.1830 3.9733 3.4342 2.2115 3.4867 1.0993 2.7944 4.2155 2.4922 4.9429 4.3869 3.5912 4.4909 2.9130 2.3467 3.7766 4.3299 1.7613 3.7766 2.5698
H20 3.2762 2.1804 3.3115 3.9829 2.2114 2.7567 1.0996 3.4860 4.1634 2.5151 4.3869 3.3626 4.4909 4.9008 2.3467 2.9531 2.5698 3.7659 1.7613 4.3299 3.7659
H21 3.3233 2.1830 3.4342 2.2115 3.9733 2.7944 3.4867 1.0993 4.2155 2.4922 3.5912 4.4909 2.9130 2.3467 4.9429 4.3869 3.7766 2.5698 3.7766 4.3299 1.7613
H22 3.2762 2.1804 3.9829 2.2114 3.3115 3.4860 2.7567 1.0996 4.1634 2.5151 4.4909 4.9008 2.3467 2.9531 4.3869 3.3626 4.3299 3.7659 2.5698 3.7659 1.7613
Maximum atom distance is 4.9429Å between atoms H11 and H19.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.679 C1 C4 C8 109.679
C1 C5 C7 109.679 C2 C6 C3 109.679
C2 C7 C5 109.679 C2 C8 C4 109.679
C3 C1 C4 109.220 C3 C1 C5 109.220
C4 C1 C5 109.220 C6 C2 C7 109.220
C6 C2 C8 109.220 C7 C2 C8 109.220
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.761 C1 C3 H12 109.541
C1 C4 H13 109.761 C1 C4 H14 109.541
C1 C5 H15 109.761 C1 C5 H17 72.773
C2 C6 H17 109.761 C2 C6 H18 109.541
C2 C7 H19 109.761 C2 C7 H20 109.541
C2 C8 H21 109.761 C2 C8 H22 109.541
C3 C1 H9 109.722 C3 C6 H17 110.689
C3 C6 H18 110.663 C4 C1 H9 109.722
C4 C8 H21 110.689 C4 C8 H22 110.663
C5 C1 H9 109.722 C5 C7 H19 110.689
C5 C7 H20 110.663 C6 C2 H10 109.722
C6 C3 H11 110.689 C6 C3 H12 110.663
C7 C2 H10 109.722 C7 C5 H15 110.689
C7 C5 H16 110.663 C8 C2 H10 109.722
C8 C4 H13 110.689 C8 C4 H14 110.663
H11 C3 H12 106.456 H13 C4 H14 106.456
H15 C5 H16 106.456 H17 C6 H18 106.456
H19 C7 H20 106.456 H21 C8 H22 106.456

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