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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/6-311G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2938   1.2938 0.0000 0.0000
C2 0.0000 0.0000 -1.2938   -1.2938 0.0000 0.0000
C3 -0.1349 1.4328 0.7625   0.7625 1.2318 0.7441
C4 1.3083 -0.5996 0.7625   0.7625 -1.2603 0.6948
C5 -1.1734 -0.8332 0.7625   0.7625 0.0285 -1.4388
C6 0.1349 1.4328 -0.7625   -0.7625 1.0713 0.9609
C7 -1.3083 -0.5996 -0.7625   -0.7625 0.2965 -1.4082
C8 1.1734 -0.8332 -0.7625   -0.7625 -1.3678 0.4473
H9 0.0000 0.0000 2.3896   2.3896 0.0000 0.0000
H10 0.0000 0.0000 -2.3896   -2.3896 0.0000 0.0000
H11 0.5645 2.0993 1.2791   1.2791 1.3514 1.7028
H12 -1.1460 1.8016 0.9735   0.9735 2.1298 0.1509
H13 1.5358 -1.5385 1.2791   1.2791 -2.1503 0.3189
H14 2.1332 0.0916 0.9735   0.9735 -1.1956 1.7691
H15 -2.1003 -0.5607 1.2791   1.2791 0.7989 -2.0217
H16 -0.9872 -1.8932 0.9735   0.9735 -0.9343 -1.9199
H17 -0.5645 2.0993 -1.2791   -1.2791 2.0231 0.7953
H18 1.1460 1.8016 -0.9735   -0.9735 0.7662 1.9930
H19 -1.5358 -1.5385 -1.2791   -1.2791 -0.3228 -2.1497
H20 -2.1332 0.0916 -0.9735   -0.9735 1.3429 -1.6600
H21 2.1003 -0.5607 -1.2791   -1.2791 -1.7003 1.3544
H22 0.9872 -1.8932 -0.9735   -0.9735 -2.1091 -0.3330
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 2.5875 1.5341 1.5341 1.5341 2.5098 2.5098 2.5098 1.0958 3.6833 2.1739 2.1591 2.1739 2.1591 2.1739 2.1591 3.3682 3.1144 3.3682 3.1144 3.3682 3.1144
C2 2.5875 2.5098 2.5098 2.5098 1.5341 1.5341 1.5341 3.6833 1.0958 3.3682 3.1144 3.3682 3.1144 3.3682 3.1144 2.1739 2.1591 2.1739 2.1591 2.1739 2.1591
C3 1.5341 2.5098 2.4926 2.4926 1.5486 2.7987 3.0285 2.1722 3.4650 1.0955 1.0967 3.4477 2.6434 2.8467 3.4400 2.1901 2.1887 3.8677 2.9674 3.6246 3.9160
C4 1.5341 2.5098 2.4926 2.4926 2.7987 3.0285 1.5486 2.1722 3.4650 2.8467 3.4400 1.0955 1.0967 3.4477 2.6434 3.8677 2.9674 3.6246 3.9160 2.1901 2.1887
C5 1.5341 2.5098 2.4926 2.4926 3.0285 1.5486 2.7987 2.1722 3.4650 3.4477 2.6434 2.8467 3.4400 1.0955 1.0967 3.6246 3.9160 2.1901 2.1887 3.8677 2.9674
C6 2.5098 1.5341 1.5486 2.7987 3.0285 2.4926 2.4926 3.4650 2.1722 2.1901 2.1887 3.8677 2.9674 3.6246 3.9160 1.0955 1.0967 3.4477 2.6434 2.8467 3.4400
C7 2.5098 1.5341 2.7987 3.0285 1.5486 2.4926 2.4926 3.4650 2.1722 3.8677 2.9674 3.6246 3.9160 2.1901 2.1887 2.8467 3.4400 1.0955 1.0967 3.4477 2.6434
C8 2.5098 1.5341 3.0285 1.5486 2.7987 2.4926 2.4926 3.4650 2.1722 3.6246 3.9160 2.1901 2.1887 3.8677 2.9674 3.4477 2.6434 2.8467 3.4400 1.0955 1.0967
H9 1.0958 3.6833 2.1722 2.1722 2.1722 3.4650 3.4650 3.4650 4.7791 2.4410 2.5621 2.4410 2.5621 2.4410 2.5621 4.2643 3.9836 4.2643 3.9836 4.2643 3.9836
H10 3.6833 1.0958 3.4650 3.4650 3.4650 2.1722 2.1722 2.1722 4.7791 4.2643 3.9836 4.2643 3.9836 4.2643 3.9836 2.4410 2.5621 2.4410 2.5621 2.4410 2.5621
H11 2.1739 3.3682 1.0955 2.8467 3.4477 2.1901 3.8677 3.6246 2.4410 4.2643 1.7629 3.7652 2.5661 3.7652 4.2943 2.7962 2.3454 4.9182 4.0475 3.9973 4.6036
H12 2.1591 3.1144 1.0967 3.4400 2.6434 2.1887 2.9674 3.9160 2.5621 3.9836 1.7629 4.2943 3.6983 2.5661 3.6983 2.3454 3.0073 4.0475 2.7730 4.6036 4.6897
H13 2.1739 3.3682 3.4477 1.0955 2.8467 3.8677 3.6246 2.1901 2.4410 4.2643 3.7652 4.2943 1.7629 3.7652 2.5661 4.9182 4.0475 3.9973 4.6036 2.7962 2.3454
H14 2.1591 3.1144 2.6434 1.0967 3.4400 2.9674 3.9160 2.1887 2.5621 3.9836 2.5661 3.6983 1.7629 4.2943 3.6983 4.0475 2.7730 4.6036 4.6897 2.3454 3.0073
H15 2.1739 3.3682 2.8467 3.4477 1.0955 3.6246 2.1901 3.8677 2.4410 4.2643 3.7652 2.5661 3.7652 4.2943 1.7629 3.9973 4.6036 2.7962 2.3454 4.9182 4.0475
H16 2.1591 3.1144 3.4400 2.6434 1.0967 3.9160 2.1887 2.9674 2.5621 3.9836 4.2943 3.6983 2.5661 3.6983 1.7629 4.6036 4.6897 2.3454 3.0073 4.0475 2.7730
H17 3.3682 2.1739 2.1901 3.8677 3.6246 1.0955 2.8467 3.4477 4.2643 2.4410 2.7962 2.3454 4.9182 4.0475 3.9973 4.6036 1.7629 3.7652 2.5661 3.7652 4.2943
H18 3.1144 2.1591 2.1887 2.9674 3.9160 1.0967 3.4400 2.6434 3.9836 2.5621 2.3454 3.0073 4.0475 2.7730 4.6036 4.6897 1.7629 4.2943 3.6983 2.5661 3.6983
H19 3.3682 2.1739 3.8677 3.6246 2.1901 3.4477 1.0955 2.8467 4.2643 2.4410 4.9182 4.0475 3.9973 4.6036 2.7962 2.3454 3.7652 4.2943 1.7629 3.7652 2.5661
H20 3.1144 2.1591 2.9674 3.9160 2.1887 2.6434 1.0967 3.4400 3.9836 2.5621 4.0475 2.7730 4.6036 4.6897 2.3454 3.0073 2.5661 3.6983 1.7629 4.2943 3.6983
H21 3.3682 2.1739 3.6246 2.1901 3.8677 2.8467 3.4477 1.0955 4.2643 2.4410 3.9973 4.6036 2.7962 2.3454 4.9182 4.0475 3.7652 2.5661 3.7652 4.2943 1.7629
H22 3.1144 2.1591 3.9160 2.1887 2.9674 3.4400 2.6434 1.0967 3.9836 2.5621 4.6036 4.6897 2.3454 3.0073 4.0475 2.7730 4.2943 3.6983 2.5661 3.6983 1.7629
Maximum atom distance is 4.9182Å 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 109.009 C1 C4 C8 109.009
C1 C5 C7 109.009 C2 C6 C3 109.009
C2 C7 C5 109.009 C2 C8 C4 109.009
C3 C1 C4 108.668 C3 C1 C5 108.668
C4 C1 C5 108.668 C6 C2 C7 108.668
C6 C2 C8 108.668 C7 C2 C8 108.668
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.410 C1 C3 H12 109.178
C1 C4 H13 110.410 C1 C4 H14 109.178
C1 C5 H15 110.410 C1 C5 H17 68.109
C2 C6 H17 110.410 C2 C6 H18 109.178
C2 C7 H19 110.410 C2 C7 H20 109.178
C2 C8 H21 110.410 C2 C8 H22 109.178
C3 C1 H9 110.263 C3 C6 H17 110.677
C3 C6 H18 110.493 C4 C1 H9 110.263
C4 C8 H21 110.677 C4 C8 H22 110.493
C5 C1 H9 110.263 C5 C7 H19 110.677
C5 C7 H20 110.493 C6 C2 H10 110.263
C6 C3 H11 110.677 C6 C3 H12 110.493
C7 C2 H10 110.263 C7 C5 H15 110.677
C7 C5 H16 110.493 C8 C2 H10 110.263
C8 C4 H13 110.677 C8 C4 H14 110.493
H11 C3 H12 107.052 H13 C4 H14 107.052
H15 C5 H16 107.052 H17 C6 H18 107.052
H19 C7 H20 107.052 H21 C8 H22 107.052

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