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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 1.2905   1.2905 0.0000 0.0000
C2 0.0000 0.0000 -1.2905   -1.2905 0.0000 0.0000
C3 -0.1217 1.4329 0.7633   0.7633 -0.5229 1.3396
C4 1.3018 -0.6110 0.7633   0.7633 1.4216 -0.2169
C5 -1.1801 -0.8219 0.7633   0.7633 -0.8987 -1.1227
C6 0.1217 1.4329 -0.7633   -0.7633 -0.2895 1.4086
C7 -1.3018 -0.6110 -0.7633   -0.7633 -1.0752 -0.9550
C8 1.1801 -0.8219 -0.7633   -0.7633 1.3647 -0.4536
H9 0.0000 0.0000 2.3875   2.3875 0.0000 0.0000
H10 0.0000 0.0000 -2.3875   -2.3875 0.0000 0.0000
H11 0.5958 2.0872 1.2718   1.2718 -0.0204 2.1705
H12 -1.1205 1.8219 0.9971   0.9971 -1.5910 1.4295
H13 1.5097 -1.5596 1.2718   1.2718 1.8899 -1.0676
H14 2.1380 0.0594 0.9971   0.9971 2.0335 0.6631
H15 -2.1055 -0.5277 1.2718   1.2718 -1.8695 -1.1029
H16 -1.0175 -1.8813 0.9971   0.9971 -0.4425 -2.0926
H17 -0.5958 2.0872 -1.2718   -1.2718 -1.1630 1.8327
H18 1.1205 1.8219 -0.9971   -0.9971 0.5581 2.0648
H19 -1.5097 -1.5596 -1.2718   -1.2718 -1.0057 -1.9236
H20 -2.1380 0.0594 -0.9971   -0.9971 -2.0672 -0.5491
H21 2.1055 -0.5277 -1.2718   -1.2718 2.1687 0.0908
H22 1.0175 -1.8813 -0.9971   -0.9971 1.5091 -1.5157
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 2.5811 1.5317 1.5317 1.5317 2.5072 2.5072 2.5072 1.0970 3.6781 2.1707 2.1589 2.1707 2.1589 2.1707 2.1589 3.3582 3.1318 3.3582 3.1318 3.3582 3.1318
C2 2.5811 2.5072 2.5072 2.5072 1.5317 1.5317 1.5317 3.6781 1.0970 3.3582 3.1318 3.3582 3.1318 3.3582 3.1318 2.1707 2.1589 2.1707 2.1589 2.1707 2.1589
C3 1.5317 2.5072 2.4908 2.4908 1.5459 2.8108 3.0182 2.1694 3.4635 1.0962 1.0970 3.4460 2.6547 2.8351 3.4411 2.1896 2.1894 3.8760 3.0085 3.5981 3.9219
C4 1.5317 2.5072 2.4908 2.4908 2.8108 3.0182 1.5459 2.1694 3.4635 2.8351 3.4411 1.0962 1.0970 3.4460 2.6547 3.8760 3.0085 3.5981 3.9219 2.1896 2.1894
C5 1.5317 2.5072 2.4908 2.4908 3.0182 1.5459 2.8108 2.1694 3.4635 3.4460 2.6547 2.8351 3.4411 1.0962 1.0970 3.5981 3.9219 2.1896 2.1894 3.8760 3.0085
C6 2.5072 1.5317 1.5459 2.8108 3.0182 2.4908 2.4908 3.4635 2.1694 2.1896 2.1894 3.8760 3.0085 3.5981 3.9219 1.0962 1.0970 3.4460 2.6547 2.8351 3.4411
C7 2.5072 1.5317 2.8108 3.0182 1.5459 2.4908 2.4908 3.4635 2.1694 3.8760 3.0085 3.5981 3.9219 2.1896 2.1894 2.8351 3.4411 1.0962 1.0970 3.4460 2.6547
C8 2.5072 1.5317 3.0182 1.5459 2.8108 2.4908 2.4908 3.4635 2.1694 3.5981 3.9219 2.1896 2.1894 3.8760 3.0085 3.4460 2.6547 2.8351 3.4411 1.0962 1.0970
H9 1.0970 3.6781 2.1694 2.1694 2.1694 3.4635 3.4635 3.4635 4.7751 2.4406 2.5511 2.4406 2.5511 2.4406 2.5511 4.2547 4.0038 4.2547 4.0038 4.2547 4.0038
H10 3.6781 1.0970 3.4635 3.4635 3.4635 2.1694 2.1694 2.1694 4.7751 4.2547 4.0038 4.2547 4.0038 4.2547 4.0038 2.4406 2.5511 2.4406 2.5511 2.4406 2.5511
H11 2.1707 3.3582 1.0962 2.8351 3.4460 2.1896 3.8760 3.5981 2.4406 4.2547 1.7583 3.7596 2.5624 3.7596 4.2927 2.8089 2.3439 4.9196 4.0907 3.9481 4.5908
H12 2.1589 3.1318 1.0970 3.4411 2.6547 2.1894 3.0085 3.9219 2.5511 4.0038 1.7583 4.2927 3.7046 2.5624 3.7046 2.3439 2.9998 4.0907 2.8493 4.5908 4.7182
H13 2.1707 3.3582 3.4460 1.0962 2.8351 3.8760 3.5981 2.1896 2.4406 4.2547 3.7596 4.2927 1.7583 3.7596 2.5624 4.9196 4.0907 3.9481 4.5908 2.8089 2.3439
H14 2.1589 3.1318 2.6547 1.0970 3.4411 3.0085 3.9219 2.1894 2.5511 4.0038 2.5624 3.7046 1.7583 4.2927 3.7046 4.0907 2.8493 4.5908 4.7182 2.3439 2.9998
H15 2.1707 3.3582 2.8351 3.4460 1.0962 3.5981 2.1896 3.8760 2.4406 4.2547 3.7596 2.5624 3.7596 4.2927 1.7583 3.9481 4.5908 2.8089 2.3439 4.9196 4.0907
H16 2.1589 3.1318 3.4411 2.6547 1.0970 3.9219 2.1894 3.0085 2.5511 4.0038 4.2927 3.7046 2.5624 3.7046 1.7583 4.5908 4.7182 2.3439 2.9998 4.0907 2.8493
H17 3.3582 2.1707 2.1896 3.8760 3.5981 1.0962 2.8351 3.4460 4.2547 2.4406 2.8089 2.3439 4.9196 4.0907 3.9481 4.5908 1.7583 3.7596 2.5624 3.7596 4.2927
H18 3.1318 2.1589 2.1894 3.0085 3.9219 1.0970 3.4411 2.6547 4.0038 2.5511 2.3439 2.9998 4.0907 2.8493 4.5908 4.7182 1.7583 4.2927 3.7046 2.5624 3.7046
H19 3.3582 2.1707 3.8760 3.5981 2.1896 3.4460 1.0962 2.8351 4.2547 2.4406 4.9196 4.0907 3.9481 4.5908 2.8089 2.3439 3.7596 4.2927 1.7583 3.7596 2.5624
H20 3.1318 2.1589 3.0085 3.9219 2.1894 2.6547 1.0970 3.4411 4.0038 2.5511 4.0907 2.8493 4.5908 4.7182 2.3439 2.9998 2.5624 3.7046 1.7583 4.2927 3.7046
H21 3.3582 2.1707 3.5981 2.1896 3.8760 2.8351 3.4460 1.0962 4.2547 2.4406 3.9481 4.5908 2.8089 2.3439 4.9196 4.0907 3.7596 2.5624 3.7596 4.2927 1.7583
H22 3.1318 2.1589 3.9219 2.1894 3.0085 3.4411 2.6547 1.0970 4.0038 2.5511 4.5908 4.7182 2.3439 2.9998 4.0907 2.8493 4.2927 3.7046 2.5624 3.7046 1.7583
Maximum atom distance is 4.9196Å 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 109.112 C1 C4 C8 109.112
C1 C5 C7 109.112 C2 C6 C3 109.112
C2 C7 C5 109.112 C2 C8 C4 109.112
C3 C1 C4 108.799 C3 C1 C5 108.799
C4 C1 C5 108.799 C6 C2 C7 108.799
C6 C2 C8 108.799 C7 C2 C8 108.799
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.286 C1 C3 H12 109.310
C1 C4 H13 110.286 C1 C4 H14 109.310
C1 C5 H15 110.286 C1 C5 H17 68.638
C2 C6 H17 110.286 C2 C6 H18 109.310
C2 C7 H19 110.286 C2 C7 H20 109.310
C2 C8 H21 110.286 C2 C8 H22 109.310
C3 C1 H9 110.135 C3 C6 H17 110.797
C3 C6 H18 110.724 C4 C1 H9 110.135
C4 C8 H21 110.797 C4 C8 H22 110.724
C5 C1 H9 110.135 C5 C7 H19 110.797
C5 C7 H20 110.724 C6 C2 H10 110.135
C6 C3 H11 110.797 C6 C3 H12 110.724
C7 C2 H10 110.135 C7 C5 H15 110.797
C7 C5 H16 110.724 C8 C2 H10 110.135
C8 C4 H13 110.797 C8 C4 H14 110.724
H11 C3 H12 106.583 H13 C4 H14 106.583
H15 C5 H16 106.583 H17 C6 H18 106.583
H19 C7 H20 106.583 H21 C8 H22 106.583

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