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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

HF/6-31G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2960   1.2960 0.0000 0.0000
C2 0.0000 0.0000 -1.2960   -1.2960 0.0000 0.0000
C3 0.0001 1.4494 0.7770   0.7770 -0.4920 1.3633
C4 1.2551 -0.7248 0.7770   0.7770 1.4266 -0.2556
C5 -1.2552 -0.7246 0.7770   0.7770 -0.9347 -1.1077
C6 -0.0001 1.4494 -0.7770   -0.7770 -0.4922 1.3632
C7 -1.2551 -0.7248 -0.7770   -0.7770 -0.9345 -1.1079
C8 1.2552 -0.7246 -0.7770   -0.7770 1.4267 -0.2553
H9 0.0000 0.0000 2.3814   2.3814 0.0000 0.0000
H10 0.0000 0.0000 -2.3814   -2.3814 0.0000 0.0000
H11 0.8704 1.9731 1.1598   1.1598 0.1488 2.1514
H12 -0.8699 1.9733 1.1600   1.1600 -1.4883 1.5608
H13 1.2736 -1.7403 1.1598   1.1598 1.7888 -1.2045
H14 2.1439 -0.2333 1.1600   1.1600 2.0958 0.5085
H15 -2.1440 -0.2328 1.1598   1.1598 -1.9376 -0.9469
H16 -1.2740 -1.7400 1.1600   1.1600 -0.6075 -2.0692
H17 -0.8704 1.9731 -1.1598   -1.1598 -1.4886 1.5604
H18 0.8699 1.9733 -1.1600   -1.1600 0.1482 2.1515
H19 -1.2736 -1.7403 -1.1598   -1.1598 -0.6070 -2.0694
H20 -2.1439 -0.2333 -1.1600   -1.1600 -1.9374 -0.9474
H21 2.1440 -0.2328 -1.1598   -1.1598 2.0957 0.5090
H22 1.2740 -1.7400 -1.1600   -1.1600 1.7891 -1.2041
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 2.5921 1.5395 1.5395 1.5395 2.5294 2.5294 2.5294 1.0854 3.6774 2.1609 2.1609 2.1609 2.1609 2.1609 2.1609 3.2683 3.2685 3.2683 3.2685 3.2683 3.2685
C2 2.5921 2.5294 2.5294 2.5294 1.5395 1.5395 1.5395 3.6774 1.0854 3.2683 3.2685 3.2683 3.2685 3.2683 3.2685 2.1609 2.1609 2.1609 2.1609 2.1609 2.1609
C3 1.5395 2.5294 2.5104 2.5104 1.5539 2.9525 2.9523 2.1621 3.4750 1.0855 1.0855 3.4558 2.7521 2.7520 3.4558 2.1870 2.1870 3.9430 3.3437 3.3432 3.9430
C4 1.5395 2.5294 2.5104 2.5104 2.9525 2.9523 1.5539 2.1621 3.4750 2.7520 3.4558 1.0855 1.0855 3.4558 2.7521 3.9430 3.3437 3.3432 3.9430 2.1870 2.1870
C5 1.5395 2.5294 2.5104 2.5104 2.9523 1.5539 2.9525 2.1621 3.4750 3.4558 2.7521 2.7520 3.4558 1.0855 1.0855 3.3432 3.9430 2.1870 2.1870 3.9430 3.3437
C6 2.5294 1.5395 1.5539 2.9525 2.9523 2.5104 2.5104 3.4750 2.1621 2.1870 2.1870 3.9430 3.3437 3.3432 3.9430 1.0855 1.0855 3.4558 2.7521 2.7520 3.4558
C7 2.5294 1.5395 2.9525 2.9523 1.5539 2.5104 2.5104 3.4750 2.1621 3.9430 3.3437 3.3432 3.9430 2.1870 2.1870 2.7520 3.4558 1.0855 1.0855 3.4558 2.7521
C8 2.5294 1.5395 2.9523 1.5539 2.9525 2.5104 2.5104 3.4750 2.1621 3.3432 3.9430 2.1870 2.1870 3.9430 3.3437 3.4558 2.7521 2.7520 3.4558 1.0855 1.0855
H9 1.0854 3.6774 2.1621 2.1621 2.1621 3.4750 3.4750 3.4750 4.7628 2.4785 2.4784 2.4785 2.4784 2.4785 2.4784 4.1462 4.1464 4.1462 4.1464 4.1462 4.1464
H10 3.6774 1.0854 3.4750 3.4750 3.4750 2.1621 2.1621 2.1621 4.7628 4.1462 4.1464 4.1462 4.1464 4.1462 4.1464 2.4785 2.4784 2.4785 2.4784 2.4785 2.4784
H11 2.1609 3.2683 1.0855 2.7520 3.4558 2.1870 3.9430 3.3432 2.4785 4.1462 1.7403 3.7353 2.5476 3.7353 4.2879 2.9001 2.3198 4.8751 4.3973 3.4451 4.3968
H12 2.1609 3.2685 1.0855 3.4558 2.7521 2.1870 3.3437 3.9430 2.4784 4.1464 1.7403 4.2879 3.7353 2.5476 3.7353 2.3198 2.9000 4.3973 3.4460 4.3968 4.8753
H13 2.1609 3.2683 3.4558 1.0855 2.7520 3.9430 3.3432 2.1870 2.4785 4.1462 3.7353 4.2879 1.7403 3.7353 2.5476 4.8751 4.3973 3.4451 4.3968 2.9001 2.3198
H14 2.1609 3.2685 2.7521 1.0855 3.4558 3.3437 3.9430 2.1870 2.4784 4.1464 2.5476 3.7353 1.7403 4.2879 3.7353 4.3973 3.4460 4.3968 4.8753 2.3198 2.9000
H15 2.1609 3.2683 2.7520 3.4558 1.0855 3.3432 2.1870 3.9430 2.4785 4.1462 3.7353 2.5476 3.7353 4.2879 1.7403 3.4451 4.3968 2.9001 2.3198 4.8751 4.3973
H16 2.1609 3.2685 3.4558 2.7521 1.0855 3.9430 2.1870 3.3437 2.4784 4.1464 4.2879 3.7353 2.5476 3.7353 1.7403 4.3968 4.8753 2.3198 2.9000 4.3973 3.4460
H17 3.2683 2.1609 2.1870 3.9430 3.3432 1.0855 2.7520 3.4558 4.1462 2.4785 2.9001 2.3198 4.8751 4.3973 3.4451 4.3968 1.7403 3.7353 2.5476 3.7353 4.2879
H18 3.2685 2.1609 2.1870 3.3437 3.9430 1.0855 3.4558 2.7521 4.1464 2.4784 2.3198 2.9000 4.3973 3.4460 4.3968 4.8753 1.7403 4.2879 3.7353 2.5476 3.7353
H19 3.2683 2.1609 3.9430 3.3432 2.1870 3.4558 1.0855 2.7520 4.1462 2.4785 4.8751 4.3973 3.4451 4.3968 2.9001 2.3198 3.7353 4.2879 1.7403 3.7353 2.5476
H20 3.2685 2.1609 3.3437 3.9430 2.1870 2.7521 1.0855 3.4558 4.1464 2.4784 4.3973 3.4460 4.3968 4.8753 2.3198 2.9000 2.5476 3.7353 1.7403 4.2879 3.7353
H21 3.2683 2.1609 3.3432 2.1870 3.9430 2.7520 3.4558 1.0855 4.1462 2.4785 3.4451 4.3968 2.9001 2.3198 4.8751 4.3973 3.7353 2.5476 3.7353 4.2879 1.7403
H22 3.2685 2.1609 3.9430 2.1870 3.3437 3.4558 2.7521 1.0855 4.1464 2.4784 4.3968 4.8753 2.3198 2.9000 4.3973 3.4460 4.2879 3.7353 2.5476 3.7353 1.7403
Maximum atom distance is 4.8753Å 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 109.704 C1 C4 C8 109.704
C1 C5 C7 109.704 C2 C6 C3 109.704
C2 C7 C5 109.704 C2 C8 C4 109.704
C3 C1 C4 109.237 C3 C1 C5 109.237
C4 C1 C5 109.237 C6 C2 C7 109.237
C6 C2 C8 109.237 C7 C2 C8 109.237
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.598 C1 C3 H12 109.598
C1 C4 H13 109.598 C1 C4 H14 109.598
C1 C5 H15 109.598 C1 C5 H17 73.840
C2 C6 H17 109.598 C2 C6 H18 109.598
C2 C7 H19 109.598 C2 C7 H20 109.598
C2 C8 H21 109.598 C2 C8 H22 109.598
C3 C1 H9 109.704 C3 C6 H17 110.658
C3 C6 H18 110.657 C4 C1 H9 109.704
C4 C8 H21 110.658 C4 C8 H22 110.657
C5 C1 H9 109.704 C5 C7 H19 110.658
C5 C7 H20 110.657 C6 C2 H10 109.704
C6 C3 H11 110.658 C6 C3 H12 110.657
C7 C2 H10 109.704 C7 C5 H15 110.658
C7 C5 H16 110.657 C8 C2 H10 109.704
C8 C4 H13 110.658 C8 C4 H14 110.657
H11 C3 H12 106.573 H13 C4 H14 106.573
H15 C5 H16 106.573 H17 C6 H18 106.573
H19 C7 H20 106.573 H21 C8 H22 106.573

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