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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1 D3

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/cc-pVDZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2927   1.2927 0.0000 -0.0000
C2 0.0000 0.0000 -1.2927   -1.2927 0.0000 0.0000
C3 -0.1052 1.4348 0.7679   0.7679 1.4348 -0.1052
C4 1.2952 -0.6263 0.7679   0.7679 -0.6263 1.2952
C5 -1.1900 -0.8085 0.7679   0.7679 -0.8085 -1.1900
C6 0.1052 1.4348 -0.7679   -0.7679 1.4348 0.1052
C7 -1.2952 -0.6263 -0.7679   -0.7679 -0.6263 -1.2952
C8 1.1900 -0.8085 -0.7679   -0.7679 -0.8085 1.1900
H9 0.0000 0.0000 2.4050   2.4050 0.0000 -0.0000
H10 0.0000 0.0000 -2.4050   -2.4050 0.0000 0.0000
H11 0.7387 2.0364 1.1772   1.1772 2.0364 0.7387
H12 -1.0432 1.9341 1.2027   1.2027 1.9341 -1.0432
H13 1.3942 -1.6579 1.1772   1.1772 -1.6579 1.3942
H14 2.1966 -0.0637 1.2027   1.2027 -0.0637 2.1966
H15 -2.1329 -0.3785 1.1772   1.1772 -0.3785 -2.1329
H16 -1.1534 -1.8705 1.2027   1.2027 -1.8705 -1.1534
H17 -0.7387 2.0364 -1.1772   -1.1772 2.0364 -0.7387
H18 1.0432 1.9341 -1.2027   -1.2027 1.9341 1.0432
H19 -1.3942 -1.6579 -1.1772   -1.1772 -1.6579 -1.3942
H20 -2.1966 -0.0637 -1.2027   -1.2027 -0.0637 -2.1966
H21 2.1329 -0.3785 -1.1772   -1.1772 -0.3785 2.1329
H22 1.1534 -1.8705 -1.2027   -1.2027 -1.8705 1.1534
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 2.5854 1.5314 1.5314 1.5314 2.5132 2.5132 2.5132 1.1123 3.6977 2.1693 2.1994 2.1693 2.1994 2.1693 2.1994 3.2853 3.3251 3.2853 3.3251 3.2853 3.3251
C2 2.5854 2.5132 2.5132 2.5132 1.5314 1.5314 1.5314 3.6977 1.1123 3.2853 3.3251 3.2853 3.3251 3.2853 3.3251 2.1693 2.1994 2.1693 2.1994 2.1693 2.1994
C3 1.5314 2.5132 2.4919 2.4919 1.5502 2.8326 3.0115 2.1794 3.4839 1.1142 1.1481 3.4613 2.7808 2.7509 3.4947 2.1323 2.3348 3.8743 3.2408 3.4757 4.0488
C4 1.5314 2.5132 2.4919 2.4919 2.8326 3.0115 1.5502 2.1794 3.4839 2.7509 3.4947 1.1142 1.1481 3.4613 2.7808 3.8743 3.2408 3.4757 4.0488 2.1323 2.3348
C5 1.5314 2.5132 2.4919 2.4919 3.0115 1.5502 2.8326 2.1794 3.4839 3.4613 2.7808 2.7509 3.4947 1.1142 1.1481 3.4757 4.0488 2.1323 2.3348 3.8743 3.2408
C6 2.5132 1.5314 1.5502 2.8326 3.0115 2.4919 2.4919 3.4839 2.1794 2.1323 2.3348 3.8743 3.2408 3.4757 4.0488 1.1142 1.1481 3.4613 2.7808 2.7509 3.4947
C7 2.5132 1.5314 2.8326 3.0115 1.5502 2.4919 2.4919 3.4839 2.1794 3.8743 3.2408 3.4757 4.0488 2.1323 2.3348 2.7509 3.4947 1.1142 1.1481 3.4613 2.7808
C8 2.5132 1.5314 3.0115 1.5502 2.8326 2.4919 2.4919 3.4839 2.1794 3.4757 4.0488 2.1323 2.3348 3.8743 3.2408 3.4613 2.7808 2.7509 3.4947 1.1142 1.1481
H9 1.1123 3.6977 2.1794 2.1794 2.1794 3.4839 3.4839 3.4839 4.8100 2.4900 2.5049 2.4900 2.5049 2.4900 2.5049 4.1863 4.2243 4.1863 4.2243 4.1863 4.2243
H10 3.6977 1.1123 3.4839 3.4839 3.4839 2.1794 2.1794 2.1794 4.8100 4.1863 4.2243 4.1863 4.2243 4.1863 4.2243 2.4900 2.5049 2.4900 2.5049 2.4900 2.5049
H11 2.1693 3.2853 1.1142 2.7509 3.4613 2.1323 3.8743 3.4757 2.4900 4.1863 1.7850 3.7520 2.5566 3.7520 4.3410 2.7795 2.4015 4.8724 4.3232 3.6495 4.5934
H12 2.1994 3.3251 1.1481 3.4947 2.7808 2.3348 3.2408 4.0488 2.5049 4.2243 1.7850 4.3410 3.8062 2.5566 3.8062 2.4015 3.1841 4.3232 3.3328 4.5934 5.0086
H13 2.1693 3.2853 3.4613 1.1142 2.7509 3.8743 3.4757 2.1323 2.4900 4.1863 3.7520 4.3410 1.7850 3.7520 2.5566 4.8724 4.3232 3.6495 4.5934 2.7795 2.4015
H14 2.1994 3.3251 2.7808 1.1481 3.4947 3.2408 4.0488 2.3348 2.5049 4.2243 2.5566 3.8062 1.7850 4.3410 3.8062 4.3232 3.3328 4.5934 5.0086 2.4015 3.1841
H15 2.1693 3.2853 2.7509 3.4613 1.1142 3.4757 2.1323 3.8743 2.4900 4.1863 3.7520 2.5566 3.7520 4.3410 1.7850 3.6495 4.5934 2.7795 2.4015 4.8724 4.3232
H16 2.1994 3.3251 3.4947 2.7808 1.1481 4.0488 2.3348 3.2408 2.5049 4.2243 4.3410 3.8062 2.5566 3.8062 1.7850 4.5934 5.0086 2.4015 3.1841 4.3232 3.3328
H17 3.2853 2.1693 2.1323 3.8743 3.4757 1.1142 2.7509 3.4613 4.1863 2.4900 2.7795 2.4015 4.8724 4.3232 3.6495 4.5934 1.7850 3.7520 2.5566 3.7520 4.3410
H18 3.3251 2.1994 2.3348 3.2408 4.0488 1.1481 3.4947 2.7808 4.2243 2.5049 2.4015 3.1841 4.3232 3.3328 4.5934 5.0086 1.7850 4.3410 3.8062 2.5566 3.8062
H19 3.2853 2.1693 3.8743 3.4757 2.1323 3.4613 1.1142 2.7509 4.1863 2.4900 4.8724 4.3232 3.6495 4.5934 2.7795 2.4015 3.7520 4.3410 1.7850 3.7520 2.5566
H20 3.3251 2.1994 3.2408 4.0488 2.3348 2.7808 1.1481 3.4947 4.2243 2.5049 4.3232 3.3328 4.5934 5.0086 2.4015 3.1841 2.5566 3.8062 1.7850 4.3410 3.8062
H21 3.2853 2.1693 3.4757 2.1323 3.8743 2.7509 3.4613 1.1142 4.1863 2.4900 3.6495 4.5934 2.7795 2.4015 4.8724 4.3232 3.7520 2.5566 3.7520 4.3410 1.7850
H22 3.3251 2.1994 4.0488 2.3348 3.2408 3.4947 2.7808 1.1481 4.2243 2.5049 4.5934 5.0086 2.4015 3.1841 4.3232 3.3328 4.3410 3.8062 2.5566 3.8062 1.7850
Maximum atom distance is 5.0086Å between atoms H14 and H20.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.280 C1 C4 C8 109.280
C1 C5 C7 109.280 C2 C6 C3 109.280
C2 C7 C5 109.280 C2 C8 C4 109.280
C3 C1 C4 108.896 C3 C1 C5 108.896
C4 C1 C5 108.896 C6 C2 C7 108.896
C6 C2 C8 108.896 C7 C2 C8 108.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.144 C1 C3 H12 109.499
C1 C4 H13 109.145 C1 C4 H14 109.499
C1 C5 H15 109.144 C1 C5 H17 70.047
C2 C6 H17 109.144 C2 C6 H18 109.499
C2 C7 H19 109.145 C2 C7 H20 109.499
C2 C8 H21 109.144 C2 C8 H22 109.499
C3 C1 H9 110.040 C3 C6 H17 105.139
C3 C6 H18 119.081 C4 C1 H9 110.040
C4 C8 H21 105.139 C4 C8 H22 119.081
C5 C1 H9 110.040 C5 C7 H19 105.139
C5 C7 H20 119.081 C6 C2 H10 110.040
C6 C3 H11 105.139 C6 C3 H12 119.081
C7 C2 H10 110.040 C7 C5 H15 105.139
C7 C5 H16 119.081 C8 C2 H10 110.040
C8 C4 H13 105.139 C8 C4 H14 119.081
H11 C3 H12 104.174 H13 C4 H14 104.174
H15 C5 H16 104.174 H17 C6 H18 104.174
H19 C7 H20 104.174 H21 C8 H22 104.174

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