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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

MP2=FULL/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 1.2900   1.2900 0.0000 0.0000
C2 0.0000 0.0000 -1.2900   -1.2900 0.0000 0.0000
C3 -0.1245 1.4318 0.7623   0.7623 -1.4318 0.1245
C4 1.3023 -0.6081 0.7623   0.7623 0.6081 -1.3023
C5 -1.1777 -0.8238 0.7623   0.7623 0.8238 1.1777
C6 0.1245 1.4318 -0.7623   -0.7623 -1.4318 -0.1245
C7 -1.3023 -0.6081 -0.7623   -0.7623 0.6081 1.3023
C8 1.1777 -0.8238 -0.7623   -0.7623 0.8238 -1.1777
H9 0.0000 0.0000 2.3817   2.3817 0.0000 0.0000
H10 0.0000 0.0000 -2.3817   -2.3817 0.0000 0.0000
H11 0.5856 2.0860 1.2703   1.2703 -2.0860 -0.5856
H12 -1.1223 1.8134 0.9892   0.9892 -1.8134 1.1223
H13 1.5137 -1.5501 1.2703   1.2703 1.5501 -1.5137
H14 2.1316 0.0652 0.9892   0.9892 -0.0652 -2.1316
H15 -2.0993 -0.5359 1.2703   1.2703 0.5359 2.0993
H16 -1.0093 -1.8786 0.9892   0.9892 1.8786 1.0093
H17 -0.5856 2.0860 -1.2703   -1.2703 -2.0860 0.5856
H18 1.1223 1.8134 -0.9892   -0.9892 -1.8134 -1.1223
H19 -1.5137 -1.5501 -1.2703   -1.2703 1.5501 1.5137
H20 -2.1316 0.0652 -0.9892   -0.9892 -0.0652 2.1316
H21 2.0993 -0.5359 -1.2703   -1.2703 0.5359 -2.0993
H22 1.0093 -1.8786 -0.9892   -0.9892 1.8786 -1.0093
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 2.5800 1.5311 1.5311 1.5311 2.5055 2.5055 2.5055 1.0917 3.6717 2.1667 2.1537 2.1667 2.1537 2.1667 2.1537 3.3540 3.1213 3.3540 3.1213 3.3540 3.1213
C2 2.5800 2.5055 2.5055 2.5055 1.5311 1.5311 1.5311 3.6717 1.0917 3.3540 3.1213 3.3540 3.1213 3.3540 3.1213 2.1667 2.1537 2.1667 2.1537 2.1667 2.1537
C3 1.5311 2.5055 2.4894 2.4894 1.5447 2.8058 3.0179 2.1653 3.4569 1.0910 1.0920 3.4401 2.6475 2.8337 3.4341 2.1845 2.1835 3.8669 2.9939 3.5984 3.9131
C4 1.5311 2.5055 2.4894 2.4894 2.8058 3.0179 1.5447 2.1653 3.4569 2.8337 3.4341 1.0910 1.0920 3.4401 2.6475 3.8669 2.9939 3.5984 3.9131 2.1845 2.1835
C5 1.5311 2.5055 2.4894 2.4894 3.0179 1.5447 2.8058 2.1653 3.4569 3.4400 2.6475 2.8337 3.4341 1.0910 1.0920 3.5984 3.9131 2.1845 2.1835 3.8669 2.9939
C6 2.5055 1.5311 1.5447 2.8058 3.0179 2.4894 2.4894 3.4569 2.1653 2.1845 2.1835 3.8669 2.9939 3.5984 3.9131 1.0910 1.0920 3.4401 2.6475 2.8337 3.4341
C7 2.5055 1.5311 2.8058 3.0179 1.5447 2.4894 2.4894 3.4569 2.1653 3.8669 2.9939 3.5984 3.9131 2.1845 2.1835 2.8337 3.4341 1.0910 1.0920 3.4401 2.6475
C8 2.5055 1.5311 3.0179 1.5447 2.8058 2.4894 2.4894 3.4569 2.1653 3.5984 3.9131 2.1845 2.1835 3.8669 2.9939 3.4400 2.6475 2.8337 3.4341 1.0910 1.0920
H9 1.0917 3.6717 2.1653 2.1653 2.1653 3.4569 3.4569 3.4569 4.7635 2.4350 2.5470 2.4350 2.5470 2.4350 2.5470 4.2464 3.9888 4.2464 3.9888 4.2464 3.9888
H10 3.6717 1.0917 3.4569 3.4569 3.4569 2.1653 2.1653 2.1653 4.7635 4.2464 3.9888 4.2464 3.9888 4.2464 3.9888 2.4350 2.5470 2.4350 2.5470 2.4350 2.5470
H11 2.1667 3.3540 1.0910 2.8337 3.4400 2.1845 3.8669 3.5984 2.4350 4.2464 1.7521 3.7527 2.5598 3.7527 4.2826 2.7976 2.3383 4.9075 4.0708 3.9523 4.5829
H12 2.1537 3.1213 1.0920 3.4341 2.6475 2.1835 2.9939 3.9131 2.5470 3.9888 1.7521 4.2826 3.6937 2.5598 3.6937 2.3383 2.9919 4.0708 2.8264 4.5829 4.6998
H13 2.1667 3.3540 3.4401 1.0910 2.8337 3.8669 3.5984 2.1845 2.4350 4.2464 3.7527 4.2826 1.7521 3.7527 2.5598 4.9075 4.0708 3.9523 4.5829 2.7976 2.3383
H14 2.1537 3.1213 2.6475 1.0920 3.4341 2.9939 3.9131 2.1835 2.5470 3.9888 2.5598 3.6937 1.7521 4.2826 3.6937 4.0708 2.8264 4.5829 4.6998 2.3383 2.9919
H15 2.1667 3.3540 2.8337 3.4401 1.0910 3.5984 2.1845 3.8669 2.4350 4.2464 3.7527 2.5598 3.7527 4.2826 1.7521 3.9523 4.5829 2.7976 2.3383 4.9075 4.0708
H16 2.1537 3.1213 3.4341 2.6475 1.0920 3.9131 2.1835 2.9939 2.5470 3.9888 4.2826 3.6937 2.5598 3.6937 1.7521 4.5829 4.6998 2.3383 2.9919 4.0708 2.8264
H17 3.3540 2.1667 2.1845 3.8669 3.5984 1.0910 2.8337 3.4400 4.2464 2.4350 2.7976 2.3383 4.9075 4.0708 3.9523 4.5829 1.7521 3.7527 2.5598 3.7527 4.2826
H18 3.1213 2.1537 2.1835 2.9939 3.9131 1.0920 3.4341 2.6475 3.9888 2.5470 2.3383 2.9919 4.0708 2.8264 4.5829 4.6998 1.7521 4.2826 3.6937 2.5598 3.6937
H19 3.3540 2.1667 3.8669 3.5984 2.1845 3.4401 1.0910 2.8337 4.2464 2.4350 4.9075 4.0708 3.9523 4.5829 2.7976 2.3383 3.7527 4.2826 1.7521 3.7527 2.5598
H20 3.1213 2.1537 2.9939 3.9131 2.1835 2.6475 1.0920 3.4341 3.9888 2.5470 4.0708 2.8264 4.5829 4.6998 2.3383 2.9919 2.5598 3.6937 1.7521 4.2826 3.6937
H21 3.3540 2.1667 3.5984 2.1845 3.8669 2.8337 3.4401 1.0910 4.2464 2.4350 3.9523 4.5829 2.7976 2.3383 4.9075 4.0708 3.7527 2.5598 3.7527 4.2826 1.7521
H22 3.1213 2.1537 3.9131 2.1835 2.9939 3.4341 2.6475 1.0920 3.9888 2.5470 4.5829 4.6998 2.3383 2.9919 4.0708 2.8264 4.2826 3.6937 2.5598 3.6937 1.7521
Maximum atom distance is 4.9075Å between atoms H15 and H21.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.091 C1 C4 C8 109.091
C1 C5 C7 109.091 C2 C6 C3 109.091
C2 C7 C5 109.091 C2 C8 C4 109.091
C3 C1 C4 108.771 C3 C1 C5 108.771
C4 C1 C5 108.771 C6 C2 C7 108.771
C6 C2 C8 108.771 C7 C2 C8 108.771
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.320 C1 C3 H12 109.235
C1 C4 H13 110.320 C1 C4 H14 109.235
C1 C5 H15 110.320 C1 C5 H17 68.472
C2 C6 H17 110.320 C2 C6 H18 109.235
C2 C7 H19 110.320 C2 C7 H20 109.235
C2 C8 H21 110.320 C2 C8 H22 109.235
C3 C1 H9 110.163 C3 C6 H17 110.774
C3 C6 H18 110.633 C4 C1 H9 110.163
C4 C8 H21 110.774 C4 C8 H22 110.633
C5 C1 H9 110.163 C5 C7 H19 110.774
C5 C7 H20 110.633 C6 C2 H10 110.163
C6 C3 H11 110.774 C6 C3 H12 110.633
C7 C2 H10 110.163 C7 C5 H15 110.774
C7 C5 H16 110.633 C8 C2 H10 110.163
C8 C4 H13 110.774 C8 C4 H14 110.633
H11 C3 H12 106.761 H13 C4 H14 106.761
H15 C5 H16 106.761 H17 C6 H18 106.761
H19 C7 H20 106.761 H21 C8 H22 106.761

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