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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

G2
This model chemistry uses a geometry from 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 -0.6158 1.2996
C4 1.3018 -0.6110 0.7633   0.7633 1.4334 -0.1165
C5 -1.1801 -0.8219 0.7633   0.7633 -0.8175 -1.1831
C6 0.1217 1.4329 -0.7633   -0.7633 -0.3878 1.3848
C7 -1.3018 -0.6110 -0.7633   -0.7633 -1.0054 -1.0282
C8 1.1801 -0.8219 -0.7633   -0.7633 1.3932 -0.3566
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 -0.1729 2.1637
H12 -1.1205 1.8219 0.9971   0.9971 -1.6875 1.3141
H13 1.5097 -1.5596 1.2718   1.2718 1.9603 -0.9321
H14 2.1380 0.0594 0.9971   0.9971 1.9818 0.8044
H15 -2.1055 -0.5277 1.2718   1.2718 -1.7874 -1.2316
H16 -1.0175 -1.8813 0.9971   0.9971 -0.2943 -2.1185
H17 -0.5958 2.0872 -1.2718   -1.2718 -1.2889 1.7465
H18 1.1205 1.8219 -0.9971   -0.9971 0.4116 2.0989
H19 -1.5097 -1.5596 -1.2718   -1.2718 -0.8680 -1.9895
H20 -2.1380 0.0594 -0.9971   -0.9971 -2.0235 -0.6930
H21 2.1055 -0.5277 -1.2718   -1.2718 2.1569 0.2430
H22 1.0175 -1.8813 -0.9971   -0.9971 1.6119 -1.4059
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 109.224 C1 C4 C8 109.224
C1 C5 C7 109.224 C2 C6 C3 109.224
C2 C7 C5 109.224 C2 C8 C4 109.224
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 109.275 C1 C3 H12 109.503
C1 C4 H13 109.275 C1 C4 H14 109.503
C1 C5 H15 109.275 C1 C5 H17 69.832
C2 C6 H17 109.275 C2 C6 H18 109.503
C2 C7 H19 109.275 C2 C7 H20 109.503
C2 C8 H21 109.275 C2 C8 H22 109.503
C3 C1 H9 110.010 C3 C6 H17 104.819
C3 C6 H18 119.395 C4 C1 H9 110.010
C4 C8 H21 104.819 C4 C8 H22 119.395
C5 C1 H9 110.010 C5 C7 H19 104.819
C5 C7 H20 119.395 C6 C2 H10 110.010
C6 C3 H11 104.819 C6 C3 H12 119.395
C7 C2 H10 110.010 C7 C5 H15 104.819
C7 C5 H16 119.395 C8 C2 H10 110.010
C8 C4 H13 104.819 C8 C4 H14 119.395
H11 C3 H12 104.083 H13 C4 H14 104.083
H15 C5 H16 104.083 H17 C6 H18 104.083
H19 C7 H20 104.083 H21 C8 H22 104.083

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