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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/TZVP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2929   1.2929 0.0000 0.0000
C2 0.0000 0.0000 -1.2929   -1.2929 0.0000 0.0000
C3 -0.1378 1.4306 0.7613   0.7613 -1.0269 1.0056
C4 1.3079 -0.5960 0.7613   0.7613 1.3843 0.3866
C5 -1.1701 -0.8346 0.7613   0.7613 -0.3574 -1.3921
C6 0.1378 1.4306 -0.7613   -0.7613 -0.8161 1.1831
C7 -1.3079 -0.5960 -0.7613   -0.7613 -0.6165 -1.2983
C8 1.1701 -0.8346 -0.7613   -0.7613 1.4326 0.1153
H9 0.0000 0.0000 2.3856   2.3856 0.0000 0.0000
H10 0.0000 0.0000 -2.3856   -2.3856 0.0000 0.0000
H11 0.5550 2.0982 1.2797   1.2797 -0.9270 1.9624
H12 -1.1478 1.7969 0.9675   0.9675 -2.0355 0.6351
H13 1.5396 -1.5297 1.2797   1.2797 2.1630 -0.1784
H14 2.1301 0.0956 0.9675   0.9675 1.5677 1.4452
H15 -2.0946 -0.5685 1.2797   1.2797 -1.2360 -1.7840
H16 -0.9823 -1.8925 0.9675   0.9675 0.4677 -2.0803
H17 -0.5550 2.0982 -1.2797   -1.2797 -1.7760 1.2474
H18 1.1478 1.7969 -0.9675   -0.9675 -0.2795 2.1138
H19 -1.5396 -1.5297 -1.2797   -1.2797 -0.1923 -2.1618
H20 -2.1301 0.0956 -0.9675   -0.9675 -1.6909 -1.2990
H21 2.0946 -0.5685 -1.2797   -1.2797 1.9683 0.9144
H22 0.9823 -1.8925 -0.9675   -0.9675 1.9704 -0.8149
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 2.5858 1.5324 1.5324 1.5324 2.5071 2.5071 2.5071 1.0927 3.6785 2.1704 2.1569 2.1704 2.1569 2.1704 2.1569 3.3658 3.1074 3.3658 3.1074 3.3658 3.1074
C2 2.5858 2.5071 2.5071 2.5071 1.5324 1.5324 1.5324 3.6785 1.0927 3.3658 3.1074 3.3658 3.1074 3.3658 3.1074 2.1704 2.1569 2.1704 2.1569 2.1704 2.1569
C3 1.5324 2.5071 2.4894 2.4894 1.5473 2.7919 3.0266 2.1689 3.4596 1.0928 1.0940 3.4418 2.6397 2.8450 3.4350 2.1875 2.1853 3.8593 2.9564 3.6256 3.9098
C4 1.5324 2.5071 2.4894 2.4894 2.7919 3.0266 1.5473 2.1689 3.4596 2.8450 3.4350 1.0928 1.0940 3.4418 2.6397 3.8593 2.9564 3.6256 3.9098 2.1875 2.1853
C5 1.5324 2.5071 2.4894 2.4894 3.0266 1.5473 2.7919 2.1689 3.4596 3.4418 2.6397 2.8450 3.4350 1.0928 1.0940 3.6256 3.9098 2.1875 2.1853 3.8593 2.9564
C6 2.5071 1.5324 1.5473 2.7919 3.0266 2.4894 2.4894 3.4596 2.1689 2.1875 2.1853 3.8593 2.9564 3.6256 3.9098 1.0928 1.0940 3.4418 2.6397 2.8450 3.4350
C7 2.5071 1.5324 2.7919 3.0266 1.5473 2.4894 2.4894 3.4596 2.1689 3.8593 2.9564 3.6256 3.9098 2.1875 2.1853 2.8450 3.4350 1.0928 1.0940 3.4418 2.6397
C8 2.5071 1.5324 3.0266 1.5473 2.7919 2.4894 2.4894 3.4596 2.1689 3.6256 3.9098 2.1875 2.1853 3.8593 2.9564 3.4418 2.6397 2.8450 3.4350 1.0928 1.0940
H9 1.0927 3.6785 2.1689 2.1689 2.1689 3.4596 3.4596 3.4596 4.7712 2.4359 2.5607 2.4359 2.5607 2.4359 2.5607 4.2596 3.9737 4.2596 3.9737 4.2596 3.9737
H10 3.6785 1.0927 3.4596 3.4596 3.4596 2.1689 2.1689 2.1689 4.7712 4.2596 3.9737 4.2596 3.9737 4.2596 3.9737 2.4359 2.5607 2.4359 2.5607 2.4359 2.5607
H11 2.1704 3.3658 1.0928 2.8450 3.4418 2.1875 3.8593 3.6256 2.4359 4.2596 1.7572 3.7591 2.5668 3.7591 4.2879 2.7897 2.3435 4.9090 4.0336 4.0039 4.5998
H12 2.1569 3.1074 1.0940 3.4350 2.6397 2.1853 2.9564 3.9098 2.5607 3.9737 1.7572 4.2879 3.6931 2.5668 3.6931 2.3435 3.0024 4.0336 2.7575 4.5998 4.6791
H13 2.1704 3.3658 3.4418 1.0928 2.8450 3.8593 3.6256 2.1875 2.4359 4.2596 3.7591 4.2879 1.7572 3.7591 2.5668 4.9090 4.0336 4.0039 4.5998 2.7897 2.3435
H14 2.1569 3.1074 2.6397 1.0940 3.4350 2.9564 3.9098 2.1853 2.5607 3.9737 2.5668 3.6931 1.7572 4.2879 3.6931 4.0336 2.7575 4.5998 4.6791 2.3435 3.0024
H15 2.1704 3.3658 2.8450 3.4418 1.0928 3.6256 2.1875 3.8593 2.4359 4.2596 3.7591 2.5668 3.7591 4.2879 1.7572 4.0039 4.5998 2.7897 2.3435 4.9090 4.0336
H16 2.1569 3.1074 3.4350 2.6397 1.0940 3.9098 2.1853 2.9564 2.5607 3.9737 4.2879 3.6931 2.5668 3.6931 1.7572 4.5998 4.6791 2.3435 3.0024 4.0336 2.7575
H17 3.3658 2.1704 2.1875 3.8593 3.6256 1.0928 2.8450 3.4418 4.2596 2.4359 2.7897 2.3435 4.9090 4.0336 4.0039 4.5998 1.7572 3.7591 2.5668 3.7591 4.2879
H18 3.1074 2.1569 2.1853 2.9564 3.9098 1.0940 3.4350 2.6397 3.9737 2.5607 2.3435 3.0024 4.0336 2.7575 4.5998 4.6791 1.7572 4.2879 3.6931 2.5668 3.6931
H19 3.3658 2.1704 3.8593 3.6256 2.1875 3.4418 1.0928 2.8450 4.2596 2.4359 4.9090 4.0336 4.0039 4.5998 2.7897 2.3435 3.7591 4.2879 1.7572 3.7591 2.5668
H20 3.1074 2.1569 2.9564 3.9098 2.1853 2.6397 1.0940 3.4350 3.9737 2.5607 4.0336 2.7575 4.5998 4.6791 2.3435 3.0024 2.5668 3.6931 1.7572 4.2879 3.6931
H21 3.3658 2.1704 3.6256 2.1875 3.8593 2.8450 3.4418 1.0928 4.2596 2.4359 4.0039 4.5998 2.7897 2.3435 4.9090 4.0336 3.7591 2.5668 3.7591 4.2879 1.7572
H22 3.1074 2.1569 3.9098 2.1853 2.9564 3.4350 2.6397 1.0940 3.9737 2.5607 4.5998 4.6791 2.3435 3.0024 4.0336 2.7575 4.2879 3.6931 2.5668 3.6931 1.7572
Maximum atom distance is 4.9090Å 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 108.988 C1 C4 C8 108.988
C1 C5 C7 108.988 C2 C6 C3 108.988
C2 C7 C5 108.988 C2 C8 C4 108.988
C3 C1 C4 108.630 C3 C1 C5 108.630
C4 C1 C5 108.630 C6 C2 C7 108.630
C6 C2 C8 108.630 C7 C2 C8 108.630
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.407 C1 C3 H12 109.278
C1 C4 H13 110.407 C1 C4 H14 109.278
C1 C5 H15 110.407 C1 C5 H17 67.987
C2 C6 H17 110.407 C2 C6 H18 109.278
C2 C7 H19 110.407 C2 C7 H20 109.278
C2 C8 H21 110.407 C2 C8 H22 109.278
C3 C1 H9 110.300 C3 C6 H17 110.725
C3 C6 H18 110.484 C4 C1 H9 110.300
C4 C8 H21 110.725 C4 C8 H22 110.484
C5 C1 H9 110.300 C5 C7 H19 110.725
C5 C7 H20 110.484 C6 C2 H10 110.300
C6 C3 H11 110.725 C6 C3 H12 110.484
C7 C2 H10 110.300 C7 C5 H15 110.725
C7 C5 H16 110.484 C8 C2 H10 110.300
C8 C4 H13 110.725 C8 C4 H14 110.484
H11 C3 H12 106.938 H13 C4 H14 106.938
H15 C5 H16 106.938 H17 C6 H18 106.938
H19 C7 H20 106.938 H21 C8 H22 106.938

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