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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

HF/Def2TZVPP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2898   0.0000 -1.2898 0.0000
C2 0.0000 0.0000 -1.2898   0.0000 1.2898 0.0000
C3 -0.0455 1.4410 0.7707   1.4410 -0.7707 0.0455
C4 1.2707 -0.6812 0.7707   -0.6812 -0.7707 -1.2707
C5 -1.2253 -0.7599 0.7707   -0.7599 -0.7707 1.2253
C6 0.0455 1.4410 -0.7707   1.4410 0.7707 -0.0455
C7 -1.2707 -0.6812 -0.7707   -0.6812 0.7707 1.2707
C8 1.2253 -0.7599 -0.7707   -0.7599 0.7707 -1.2253
H9 0.0000 0.0000 2.3741   0.0000 -2.3741 0.0000
H10 0.0000 0.0000 -2.3741   0.0000 2.3741 0.0000
H11 0.7708 2.0125 1.2043   2.0125 -1.2043 -0.7708
H12 -0.9563 1.9236 1.1056   1.9236 -1.1056 0.9563
H13 1.3574 -1.6738 1.2043   -1.6738 -1.2043 -1.3574
H14 2.1440 -0.1337 1.1056   -0.1337 -1.1056 -2.1440
H15 -2.1282 -0.3387 1.2043   -0.3387 -1.2043 2.1282
H16 -1.1878 -1.7899 1.1056   -1.7899 -1.1056 1.1878
H17 -0.7708 2.0125 -1.2043   2.0125 1.2043 0.7708
H18 0.9563 1.9236 -1.1056   1.9236 1.1056 -0.9562
H19 -1.3574 -1.6738 -1.2043   -1.6738 1.2043 1.3574
H20 -2.1440 -0.1337 -1.1056   -0.1337 1.1056 2.1440
H21 2.1282 -0.3387 -1.2043   -0.3387 1.2043 -2.1282
H22 1.1878 -1.7899 -1.1056   -1.7899 1.1056 -1.1878
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 2.5797 1.5324 1.5324 1.5324 2.5149 2.5149 2.5149 1.0842 3.6639 2.1567 2.1561 2.1567 2.1561 2.1567 2.1561 3.2962 3.2176 3.2962 3.2176 3.2962 3.2176
C2 2.5797 2.5149 2.5149 2.5149 1.5324 1.5324 1.5324 3.6639 1.0842 3.2962 3.2176 3.2962 3.2176 3.2962 3.2176 2.1567 2.1561 2.1567 2.1561 2.1567 2.1561
C3 1.5324 2.5149 2.4972 2.4972 1.5441 2.8950 2.9723 2.1562 3.4595 1.0866 1.0838 3.4436 2.7177 2.7737 3.4433 2.1802 2.1811 3.9146 3.2256 3.4341 3.9346
C4 1.5324 2.5149 2.4972 2.4972 2.8950 2.9723 1.5441 2.1562 3.4595 2.7737 3.4433 1.0866 1.0838 3.4436 2.7177 3.9146 3.2256 3.4341 3.9346 2.1802 2.1811
C5 1.5324 2.5149 2.4972 2.4972 2.9723 1.5441 2.8950 2.1562 3.4595 3.4436 2.7177 2.7737 3.4433 1.0866 1.0838 3.4341 3.9346 2.1802 2.1811 3.9146 3.2256
C6 2.5149 1.5324 1.5441 2.8950 2.9723 2.4972 2.4972 3.4595 2.1562 2.1802 2.1811 3.9146 3.2256 3.4341 3.9346 1.0866 1.0838 3.4436 2.7177 2.7737 3.4433
C7 2.5149 1.5324 2.8950 2.9723 1.5441 2.4972 2.4972 3.4595 2.1562 3.9146 3.2256 3.4341 3.9346 2.1802 2.1811 2.7737 3.4433 1.0866 1.0838 3.4436 2.7177
C8 2.5149 1.5324 2.9723 1.5441 2.8950 2.4972 2.4972 3.4595 2.1562 3.4341 3.9346 2.1802 2.1811 3.9146 3.2256 3.4436 2.7177 2.7737 3.4433 1.0866 1.0838
H9 1.0842 3.6639 2.1562 2.1562 2.1562 3.4595 3.4595 3.4595 4.7481 2.4520 2.4947 2.4520 2.4947 2.4520 2.4947 4.1772 4.0894 4.1772 4.0894 4.1772 4.0894
H10 3.6639 1.0842 3.4595 3.4595 3.4595 2.1562 2.1562 2.1562 4.7481 4.1772 4.0894 4.1772 4.0894 4.1772 4.0894 2.4520 2.4947 2.4520 2.4947 2.4520 2.4947
H11 2.1567 3.2962 1.0866 2.7737 3.4436 2.1802 3.9146 3.4341 2.4520 4.1772 1.7321 3.7326 2.5498 3.7326 4.2783 2.8597 2.3191 4.8907 4.2939 3.6293 4.4686
H12 2.1561 3.2176 1.0838 3.4433 2.7177 2.1811 3.2256 3.9346 2.4947 4.0894 1.7321 4.2783 3.7208 2.5498 3.7208 2.3191 2.9236 4.2939 3.2455 4.4686 4.8246
H13 2.1567 3.2962 3.4436 1.0866 2.7737 3.9146 3.4341 2.1802 2.4520 4.1772 3.7326 4.2783 1.7321 3.7326 2.5498 4.8907 4.2939 3.6293 4.4686 2.8597 2.3191
H14 2.1561 3.2176 2.7177 1.0838 3.4433 3.2256 3.9346 2.1811 2.4947 4.0894 2.5498 3.7208 1.7321 4.2783 3.7208 4.2939 3.2455 4.4686 4.8246 2.3191 2.9236
H15 2.1567 3.2962 2.7737 3.4436 1.0866 3.4341 2.1802 3.9146 2.4520 4.1772 3.7326 2.5498 3.7326 4.2783 1.7321 3.6293 4.4686 2.8597 2.3191 4.8907 4.2939
H16 2.1561 3.2176 3.4433 2.7177 1.0838 3.9346 2.1811 3.2256 2.4947 4.0894 4.2783 3.7208 2.5498 3.7208 1.7321 4.4686 4.8246 2.3191 2.9236 4.2939 3.2455
H17 3.2962 2.1567 2.1802 3.9146 3.4341 1.0866 2.7737 3.4436 4.1772 2.4520 2.8597 2.3191 4.8907 4.2939 3.6293 4.4686 1.7321 3.7326 2.5498 3.7326 4.2783
H18 3.2176 2.1561 2.1811 3.2256 3.9346 1.0838 3.4433 2.7177 4.0894 2.4947 2.3191 2.9236 4.2939 3.2455 4.4686 4.8246 1.7321 4.2783 3.7208 2.5498 3.7208
H19 3.2962 2.1567 3.9146 3.4341 2.1802 3.4436 1.0866 2.7737 4.1772 2.4520 4.8907 4.2939 3.6293 4.4686 2.8597 2.3191 3.7326 4.2783 1.7321 3.7326 2.5498
H20 3.2176 2.1561 3.2256 3.9346 2.1811 2.7177 1.0838 3.4433 4.0894 2.4947 4.2939 3.2455 4.4686 4.8246 2.3191 2.9236 2.5498 3.7208 1.7321 4.2783 3.7208
H21 3.2962 2.1567 3.4341 2.1802 3.9146 2.7737 3.4436 1.0866 4.1772 2.4520 3.6293 4.4686 2.8597 2.3191 4.8907 4.2939 3.7326 2.5498 3.7326 4.2783 1.7321
H22 3.2176 2.1561 3.9346 2.1811 3.2256 3.4433 2.7177 1.0838 4.0894 2.4947 4.4686 4.8246 2.3191 2.9236 4.2939 3.2455 4.2783 3.7208 2.5498 3.7208 1.7321
Maximum atom distance is 4.8907Å 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 109.660 C1 C4 C8 109.660
C1 C5 C7 109.660 C2 C6 C3 109.660
C2 C7 C5 109.660 C2 C8 C4 109.660
C3 C1 C4 109.138 C3 C1 C5 109.138
C4 C1 C5 109.138 C6 C2 C7 109.138
C6 C2 C8 109.138 C7 C2 C8 109.138
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.698 C1 C3 H12 109.814
C1 C4 H13 109.698 C1 C4 H14 109.814
C1 C5 H15 109.698 C1 C5 H17 71.862
C2 C6 H17 109.698 C2 C6 H18 109.814
C2 C7 H19 109.698 C2 C7 H20 109.814
C2 C8 H21 109.698 C2 C8 H22 109.814
C3 C1 H9 109.802 C3 C6 H17 110.738
C3 C6 H18 110.976 C4 C1 H9 109.802
C4 C8 H21 110.738 C4 C8 H22 110.976
C5 C1 H9 109.802 C5 C7 H19 110.738
C5 C7 H20 110.976 C6 C2 H10 109.802
C6 C3 H11 110.738 C6 C3 H12 110.976
C7 C2 H10 109.802 C7 C5 H15 110.738
C7 C5 H16 110.976 C8 C2 H10 109.802
C8 C4 H13 110.738 C8 C4 H14 110.976
H11 C3 H12 105.892 H13 C4 H14 105.892
H15 C5 H16 105.892 H17 C6 H18 105.892
H19 C7 H20 105.892 H21 C8 H22 105.892

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