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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

B2PLYP=FULL/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2970   0.0000 1.2970 0.0000
C2 0.0000 0.0000 -1.2970   0.0000 -1.2970 0.0000
C3 0.0000 1.4479 0.7782   1.4479 0.7782 -0.0000
C4 1.2539 -0.7239 0.7782   -0.7239 0.7782 1.2539
C5 -1.2539 -0.7239 0.7782   -0.7239 0.7782 -1.2539
C6 0.0000 1.4479 -0.7782   1.4479 -0.7782 -0.0000
C7 -1.2539 -0.7239 -0.7782   -0.7239 -0.7782 -1.2539
C8 1.2539 -0.7239 -0.7782   -0.7239 -0.7782 1.2539
H9 0.0000 0.0000 2.3916   0.0000 2.3916 0.0000
H10 0.0000 0.0000 -2.3916   0.0000 -2.3916 0.0000
H11 0.8774 1.9750 1.1654   1.9750 1.1654 0.8774
H12 -0.8774 1.9750 1.1654   1.9750 1.1654 -0.8774
H13 1.2717 -1.7473 1.1654   -1.7473 1.1654 1.2717
H14 2.1490 -0.2277 1.1654   -0.2277 1.1654 2.1490
H15 -2.1490 -0.2277 1.1654   -0.2277 1.1654 -2.1490
H16 -1.2717 -1.7473 1.1654   -1.7473 1.1654 -1.2717
H17 -0.8774 1.9750 -1.1654   1.9750 -1.1654 -0.8774
H18 0.8774 1.9750 -1.1654   1.9750 -1.1654 0.8774
H19 -1.2717 -1.7473 -1.1654   -1.7473 -1.1654 -1.2717
H20 -2.1490 -0.2277 -1.1654   -0.2277 -1.1654 -2.1490
H21 2.1490 -0.2277 -1.1654   -0.2277 -1.1654 2.1490
H22 1.2717 -1.7473 -1.1654   -1.7473 -1.1654 1.2717
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 2.5940 1.5380 1.5380 1.5380 2.5304 2.5304 2.5304 1.0946 3.6886 2.1651 2.1651 2.1651 2.1651 2.1651 2.1651 3.2762 3.2762 3.2762 3.2762 3.2762 3.2762
C2 2.5940 2.5304 2.5304 2.5304 1.5380 1.5380 1.5380 3.6886 1.0946 3.2762 3.2762 3.2762 3.2762 3.2762 3.2762 2.1651 2.1651 2.1651 2.1651 2.1651 2.1651
C3 1.5380 2.5304 2.5078 2.5078 1.5564 2.9515 2.9515 2.1678 3.4848 1.0943 1.0943 3.4606 2.7524 2.7524 3.4606 2.1966 2.1966 3.9501 3.3471 3.3471 3.9501
C4 1.5380 2.5304 2.5078 2.5078 2.9515 2.9515 1.5564 2.1678 3.4848 2.7524 3.4606 1.0943 1.0943 3.4606 2.7524 3.9501 3.3471 3.3471 3.9501 2.1966 2.1966
C5 1.5380 2.5304 2.5078 2.5078 2.9515 1.5564 2.9515 2.1678 3.4848 3.4606 2.7524 2.7524 3.4606 1.0943 1.0943 3.3471 3.9501 2.1966 2.1966 3.9501 3.3471
C6 2.5304 1.5380 1.5564 2.9515 2.9515 2.5078 2.5078 3.4848 2.1678 2.1966 2.1966 3.9501 3.3471 3.3471 3.9501 1.0943 1.0943 3.4606 2.7524 2.7524 3.4606
C7 2.5304 1.5380 2.9515 2.9515 1.5564 2.5078 2.5078 3.4848 2.1678 3.9501 3.3471 3.3471 3.9501 2.1966 2.1966 2.7524 3.4606 1.0943 1.0943 3.4606 2.7524
C8 2.5304 1.5380 2.9515 1.5564 2.9515 2.5078 2.5078 3.4848 2.1678 3.3471 3.9501 2.1966 2.1966 3.9501 3.3471 3.4606 2.7524 2.7524 3.4606 1.0943 1.0943
H9 1.0946 3.6886 2.1678 2.1678 2.1678 3.4848 3.4848 3.4848 4.7832 2.4847 2.4847 2.4847 2.4847 2.4847 2.4847 4.1620 4.1620 4.1620 4.1620 4.1620 4.1620
H10 3.6886 1.0946 3.4848 3.4848 3.4848 2.1678 2.1678 2.1678 4.7832 4.1620 4.1620 4.1620 4.1620 4.1620 4.1620 2.4847 2.4847 2.4847 2.4847 2.4847 2.4847
H11 2.1651 3.2762 1.0943 2.7524 3.4606 2.1966 3.9501 3.3471 2.4847 4.1620 1.7547 3.7431 2.5434 3.7431 4.2981 2.9174 2.3307 4.8894 4.4094 3.4498 4.4094
H12 2.1651 3.2762 1.0943 3.4606 2.7524 2.1966 3.3471 3.9501 2.4847 4.1620 1.7547 4.2981 3.7431 2.5434 3.7431 2.3307 2.9174 4.4094 3.4498 4.4094 4.8894
H13 2.1651 3.2762 3.4606 1.0943 2.7524 3.9501 3.3471 2.1966 2.4847 4.1620 3.7431 4.2981 1.7547 3.7431 2.5434 4.8894 4.4094 3.4498 4.4094 2.9174 2.3307
H14 2.1651 3.2762 2.7524 1.0943 3.4606 3.3471 3.9501 2.1966 2.4847 4.1620 2.5434 3.7431 1.7547 4.2981 3.7431 4.4094 3.4498 4.4094 4.8894 2.3307 2.9174
H15 2.1651 3.2762 2.7524 3.4606 1.0943 3.3471 2.1966 3.9501 2.4847 4.1620 3.7431 2.5434 3.7431 4.2981 1.7547 3.4498 4.4094 2.9174 2.3307 4.8894 4.4094
H16 2.1651 3.2762 3.4606 2.7524 1.0943 3.9501 2.1966 3.3471 2.4847 4.1620 4.2981 3.7431 2.5434 3.7431 1.7547 4.4094 4.8894 2.3307 2.9174 4.4094 3.4498
H17 3.2762 2.1651 2.1966 3.9501 3.3471 1.0943 2.7524 3.4606 4.1620 2.4847 2.9174 2.3307 4.8894 4.4094 3.4498 4.4094 1.7547 3.7431 2.5434 3.7431 4.2981
H18 3.2762 2.1651 2.1966 3.3471 3.9501 1.0943 3.4606 2.7524 4.1620 2.4847 2.3307 2.9174 4.4094 3.4498 4.4094 4.8894 1.7547 4.2981 3.7431 2.5434 3.7431
H19 3.2762 2.1651 3.9501 3.3471 2.1966 3.4606 1.0943 2.7524 4.1620 2.4847 4.8894 4.4094 3.4498 4.4094 2.9174 2.3307 3.7431 4.2981 1.7547 3.7431 2.5434
H20 3.2762 2.1651 3.3471 3.9501 2.1966 2.7524 1.0943 3.4606 4.1620 2.4847 4.4094 3.4498 4.4094 4.8894 2.3307 2.9174 2.5434 3.7431 1.7547 4.2981 3.7431
H21 3.2762 2.1651 3.3471 2.1966 3.9501 2.7524 3.4606 1.0943 4.1620 2.4847 3.4498 4.4094 2.9174 2.3307 4.8894 4.4094 3.7431 2.5434 3.7431 4.2981 1.7547
H22 3.2762 2.1651 3.9501 2.1966 3.3471 3.4606 2.7524 1.0943 4.1620 2.4847 4.4094 4.8894 2.3307 2.9174 4.4094 3.4498 4.2981 3.7431 2.5434 3.7431 1.7547
Maximum atom distance is 4.8894Å 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 109.713 C1 C4 C8 109.713
C1 C5 C7 109.713 C2 C6 C3 109.713
C2 C7 C5 109.713 C2 C8 C4 109.713
C3 C1 C4 109.228 C3 C1 C5 109.228
C4 C1 C5 109.228 C6 C2 C7 109.228
C6 C2 C8 109.228 C7 C2 C8 109.228
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.519 C1 C3 H12 109.519
C1 C4 H13 109.519 C1 C4 H14 109.519
C1 C5 H15 109.519 C1 C5 H17 74.016
C2 C6 H17 109.519 C2 C6 H18 109.519
C2 C7 H19 109.519 C2 C7 H20 109.519
C2 C8 H21 109.519 C2 C8 H22 109.519
C3 C1 H9 109.713 C3 C6 H17 110.719
C3 C6 H18 110.719 C4 C1 H9 109.713
C4 C8 H21 110.719 C4 C8 H22 110.719
C5 C1 H9 109.713 C5 C7 H19 110.719
C5 C7 H20 110.719 C6 C2 H10 109.713
C6 C3 H11 110.719 C6 C3 H12 110.719
C7 C2 H10 109.713 C7 C5 H15 110.719
C7 C5 H16 110.719 C8 C2 H10 109.713
C8 C4 H13 110.719 C8 C4 H14 110.719
H11 C3 H12 106.597 H13 C4 H14 106.597
H15 C5 H16 106.597 H17 C6 H18 106.597
H19 C7 H20 106.597 H21 C8 H22 106.597

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