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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

PBEPBE/6-31+G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3008   -1.3008 -0.0000 0.0000
C2 0.0000 0.0000 -1.3008   1.3008 0.0000 -0.0000
C3 -0.0411 1.4533 0.7792   -0.7792 1.4533 -0.0411
C4 1.2791 -0.6910 0.7792   -0.7792 -0.6910 1.2791
C5 -1.2380 -0.7623 0.7792   -0.7792 -0.7623 -1.2380
C6 0.0411 1.4533 -0.7792   0.7792 1.4533 0.0411
C7 -1.2791 -0.6910 -0.7792   0.7792 -0.6910 -1.2791
C8 1.2380 -0.7623 -0.7792   0.7792 -0.7623 1.2380
H9 0.0000 0.0000 2.4060   -2.4060 -0.0000 0.0000
H10 0.0000 0.0000 -2.4060   2.4060 0.0000 -0.0000
H11 0.7927 2.0309 1.2169   -1.2169 2.0309 0.7927
H12 -0.9725 1.9393 1.1227   -1.1227 1.9393 -0.9725
H13 1.3625 -1.7020 1.2169   -1.2169 -1.7020 1.3625
H14 2.1657 -0.1274 1.1227   -1.1227 -0.1274 2.1657
H15 -2.1552 -0.3290 1.2169   -1.2169 -0.3290 -2.1552
H16 -1.1932 -1.8119 1.1227   -1.1227 -1.8119 -1.1932
H17 -0.7927 2.0309 -1.2169   1.2169 2.0309 -0.7927
H18 0.9725 1.9393 -1.1227   1.1227 1.9393 0.9725
H19 -1.3625 -1.7020 -1.2169   1.2169 -1.7020 -1.3625
H20 -2.1657 -0.1274 -1.1227   1.1227 -0.1274 -2.1657
H21 2.1552 -0.3290 -1.2169   1.2169 -0.3290 2.1552
H22 1.1932 -1.8119 -1.1227   1.1227 -1.8119 1.1932
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 2.6017 1.5446 1.5446 1.5446 2.5377 2.5377 2.5377 1.1051 3.7068 2.1818 2.1768 2.1818 2.1768 2.1818 2.1768 3.3305 3.2527 3.3305 3.2527 3.3305 3.2527
C2 2.6017 2.5377 2.5377 2.5377 1.5446 1.5446 1.5446 3.7068 1.1051 3.3305 3.2527 3.3305 3.2527 3.3305 3.2527 2.1818 2.1768 2.1818 2.1768 2.1818 2.1768
C3 1.5446 2.5377 2.5181 2.5181 1.5605 2.9256 2.9955 2.1818 3.5013 1.1048 1.1053 3.4810 2.7362 2.7995 3.4794 2.2097 2.2092 3.9605 3.2602 3.4619 3.9751
C4 1.5446 2.5377 2.5181 2.5181 2.9256 2.9955 1.5605 2.1818 3.5013 2.7995 3.4794 1.1048 1.1053 3.4810 2.7362 3.9605 3.2602 3.4619 3.9751 2.2097 2.2092
C5 1.5446 2.5377 2.5181 2.5181 2.9955 1.5605 2.9256 2.1818 3.5013 3.4810 2.7362 2.7995 3.4794 1.1048 1.1053 3.4619 3.9751 2.2097 2.2092 3.9605 3.2602
C6 2.5377 1.5446 1.5605 2.9256 2.9955 2.5181 2.5181 3.5013 2.1818 2.2097 2.2092 3.9605 3.2602 3.4619 3.9751 1.1048 1.1053 3.4810 2.7362 2.7995 3.4794
C7 2.5377 1.5446 2.9256 2.9955 1.5605 2.5181 2.5181 3.5013 2.1818 3.9605 3.2602 3.4619 3.9751 2.2097 2.2092 2.7995 3.4794 1.1048 1.1053 3.4810 2.7362
C8 2.5377 1.5446 2.9955 1.5605 2.9256 2.5181 2.5181 3.5013 2.1818 3.4619 3.9751 2.2097 2.2092 3.9605 3.2602 3.4810 2.7362 2.7995 3.4794 1.1048 1.1053
H9 1.1051 3.7068 2.1818 2.1818 2.1818 3.5013 3.5013 3.5013 4.8119 2.4834 2.5206 2.4834 2.5206 2.4834 2.5206 4.2282 4.1422 4.2282 4.1422 4.2282 4.1422
H10 3.7068 1.1051 3.5013 3.5013 3.5013 2.1818 2.1818 2.1818 4.8119 4.2282 4.1422 4.2282 4.1422 4.2282 4.1422 2.4834 2.5206 2.4834 2.5206 2.4834 2.5206
H11 2.1818 3.3305 1.1048 2.7995 3.4810 2.2097 3.9605 3.4619 2.4834 4.2282 1.7701 3.7762 2.5598 3.7762 4.3266 2.9046 2.3482 4.9500 4.3456 3.6536 4.5167
H12 2.1768 3.2527 1.1053 3.4794 2.7362 2.2092 3.2602 3.9751 2.5206 4.1422 1.7701 4.3266 3.7576 2.5598 3.7576 2.3482 2.9706 4.3456 3.2766 4.5167 4.8788
H13 2.1818 3.3305 3.4810 1.1048 2.7995 3.9605 3.4619 2.2097 2.4834 4.2282 3.7762 4.3266 1.7701 3.7762 2.5598 4.9500 4.3456 3.6536 4.5167 2.9046 2.3482
H14 2.1768 3.2527 2.7362 1.1053 3.4794 3.2602 3.9751 2.2092 2.5206 4.1422 2.5598 3.7576 1.7701 4.3266 3.7576 4.3456 3.2766 4.5167 4.8788 2.3482 2.9706
H15 2.1818 3.3305 2.7995 3.4810 1.1048 3.4619 2.2097 3.9605 2.4834 4.2282 3.7762 2.5598 3.7762 4.3266 1.7701 3.6536 4.5167 2.9046 2.3482 4.9500 4.3456
H16 2.1768 3.2527 3.4794 2.7362 1.1053 3.9751 2.2092 3.2602 2.5206 4.1422 4.3266 3.7576 2.5598 3.7576 1.7701 4.5167 4.8788 2.3482 2.9706 4.3456 3.2766
H17 3.3305 2.1818 2.2097 3.9605 3.4619 1.1048 2.7995 3.4810 4.2282 2.4834 2.9046 2.3482 4.9500 4.3456 3.6536 4.5167 1.7701 3.7762 2.5598 3.7762 4.3266
H18 3.2527 2.1768 2.2092 3.2602 3.9751 1.1053 3.4794 2.7362 4.1422 2.5206 2.3482 2.9706 4.3456 3.2766 4.5167 4.8788 1.7701 4.3266 3.7576 2.5598 3.7576
H19 3.3305 2.1818 3.9605 3.4619 2.2097 3.4810 1.1048 2.7995 4.2282 2.4834 4.9500 4.3456 3.6536 4.5167 2.9046 2.3482 3.7762 4.3266 1.7701 3.7762 2.5598
H20 3.2527 2.1768 3.2602 3.9751 2.2092 2.7362 1.1053 3.4794 4.1422 2.5206 4.3456 3.2766 4.5167 4.8788 2.3482 2.9706 2.5598 3.7576 1.7701 4.3266 3.7576
H21 3.3305 2.1818 3.4619 2.2097 3.9605 2.7995 3.4810 1.1048 4.2282 2.4834 3.6536 4.5167 2.9046 2.3482 4.9500 4.3456 3.7762 2.5598 3.7762 4.3266 1.7701
H22 3.2527 2.1768 3.9751 2.2092 3.2602 3.4794 2.7362 1.1053 4.1422 2.5206 4.5167 4.8788 2.3482 2.9706 4.3456 3.2766 4.3266 3.7576 2.5598 3.7576 1.7701
Maximum atom distance is 4.9500Å 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 109.625 C1 C4 C8 109.625
C1 C5 C7 109.625 C2 C6 C3 109.625
C2 C7 C5 109.625 C2 C8 C4 109.625
C3 C1 C4 109.202 C3 C1 C5 109.202
C4 C1 C5 109.202 C6 C2 C7 109.202
C6 C2 C8 109.202 C7 C2 C8 109.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.758 C1 C3 H12 109.341
C1 C4 H13 109.758 C1 C4 H14 109.341
C1 C5 H15 109.758 C1 C5 H17 72.149
C2 C6 H17 109.758 C2 C6 H18 109.341
C2 C7 H19 109.758 C2 C7 H20 109.341
C2 C8 H21 109.758 C2 C8 H22 109.341
C3 C1 H9 109.739 C3 C6 H17 110.844
C3 C6 H18 110.780 C4 C1 H9 109.739
C4 C8 H21 110.844 C4 C8 H22 110.780
C5 C1 H9 109.739 C5 C7 H19 110.844
C5 C7 H20 110.780 C6 C2 H10 109.739
C6 C3 H11 110.844 C6 C3 H12 110.780
C7 C2 H10 109.739 C7 C5 H15 110.844
C7 C5 H16 110.780 C8 C2 H10 109.739
C8 C4 H13 110.844 C8 C4 H14 110.780
H11 C3 H12 106.437 H13 C4 H14 106.437
H15 C5 H16 106.437 H17 C6 H18 106.437
H19 C7 H20 106.437 H21 C8 H22 106.437

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