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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

M06-2X/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3047   0.0000 -1.3047 0.0000
C2 0.0000 0.0000 -1.3047   -0.0000 1.3047 -0.0000
C3 -0.1346 1.4437 0.7691   1.4437 -0.7691 0.1346
C4 1.3176 -0.6053 0.7691   -0.6053 -0.7691 -1.3176
C5 -1.1830 -0.8384 0.7691   -0.8384 -0.7691 1.1830
C6 0.1346 1.4437 -0.7691   1.4437 0.7691 -0.1346
C7 -1.3176 -0.6053 -0.7691   -0.6053 0.7691 1.3176
C8 1.1830 -0.8384 -0.7691   -0.8384 0.7691 -1.1830
H9 0.0000 0.0000 2.3996   0.0000 -2.3996 0.0000
H10 0.0000 0.0000 -2.3996   -0.0000 2.3996 -0.0000
H11 0.5755 2.1020 1.2808   2.1020 -1.2808 -0.5755
H12 -1.1453 1.8128 0.9801   1.8128 -0.9801 1.1453
H13 1.5326 -1.5494 1.2808   -1.5494 -1.2808 -1.5326
H14 2.1426 0.0855 0.9801   0.0855 -0.9801 -2.1426
H15 -2.1081 -0.5526 1.2808   -0.5526 -1.2808 2.1081
H16 -0.9973 -1.8983 0.9801   -1.8983 -0.9801 0.9973
H17 -0.5755 2.1020 -1.2808   2.1020 1.2808 0.5755
H18 1.1453 1.8128 -0.9801   1.8128 0.9801 -1.1453
H19 -1.5326 -1.5494 -1.2808   -1.5494 1.2808 1.5326
H20 -2.1426 0.0855 -0.9801   0.0855 0.9801 2.1426
H21 2.1081 -0.5526 -1.2808   -0.5526 1.2808 -2.1081
H22 0.9973 -1.8983 -0.9801   -1.8983 0.9801 -0.9973
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 2.6093 1.5457 1.5457 1.5457 2.5304 2.5304 2.5304 1.0950 3.7043 2.1795 2.1687 2.1795 2.1687 2.1795 2.1687 3.3815 3.1334 3.3815 3.1334 3.3815 3.1334
C2 2.6093 2.5304 2.5304 2.5304 1.5457 1.5457 1.5457 3.7043 1.0950 3.3815 3.1334 3.3815 3.1334 3.3815 3.1334 2.1795 2.1687 2.1795 2.1687 2.1795 2.1687
C3 1.5457 2.5304 2.5114 2.5114 1.5615 2.8220 3.0512 2.1820 3.4847 1.0952 1.0965 3.4641 2.6599 2.8534 3.4580 2.1977 2.1986 3.8878 2.9894 3.6355 3.9382
C4 1.5457 2.5304 2.5114 2.5114 2.8220 3.0512 1.5615 2.1820 3.4847 2.8534 3.4580 1.0952 1.0965 3.4641 2.6599 3.8878 2.9894 3.6355 3.9382 2.1977 2.1986
C5 1.5457 2.5304 2.5114 2.5114 3.0512 1.5615 2.8220 2.1820 3.4847 3.4641 2.6599 2.8534 3.4580 1.0952 1.0965 3.6355 3.9382 2.1977 2.1986 3.8878 2.9894
C6 2.5304 1.5457 1.5615 2.8220 3.0512 2.5114 2.5114 3.4847 2.1820 2.1977 2.1986 3.8878 2.9894 3.6355 3.9382 1.0952 1.0965 3.4641 2.6599 2.8534 3.4580
C7 2.5304 1.5457 2.8220 3.0512 1.5615 2.5114 2.5114 3.4847 2.1820 3.8878 2.9894 3.6355 3.9382 2.1977 2.1986 2.8534 3.4580 1.0952 1.0965 3.4641 2.6599
C8 2.5304 1.5457 3.0512 1.5615 2.8220 2.5114 2.5114 3.4847 2.1820 3.6355 3.9382 2.1977 2.1986 3.8878 2.9894 3.4641 2.6599 2.8534 3.4580 1.0952 1.0965
H9 1.0950 3.7043 2.1820 2.1820 2.1820 3.4847 3.4847 3.4847 4.7993 2.4498 2.5716 2.4498 2.5716 2.4498 2.5716 4.2773 4.0026 4.2773 4.0026 4.2773 4.0026
H10 3.7043 1.0950 3.4847 3.4847 3.4847 2.1820 2.1820 2.1820 4.7993 4.2773 4.0026 4.2773 4.0026 4.2773 4.0026 2.4498 2.5716 2.4498 2.5716 2.4498 2.5716
H11 2.1795 3.3815 1.0952 2.8534 3.4641 2.1977 3.8878 3.6355 2.4498 4.2773 1.7707 3.7748 2.5715 3.7748 4.3089 2.8084 2.3495 4.9335 4.0702 3.9947 4.6143
H12 2.1687 3.1334 1.0965 3.4580 2.6599 2.1986 2.9894 3.9382 2.5716 4.0026 1.7707 4.3089 3.7140 2.5715 3.7140 2.3495 3.0149 4.0702 2.7965 4.6143 4.7122
H13 2.1795 3.3815 3.4641 1.0952 2.8534 3.8878 3.6355 2.1977 2.4498 4.2773 3.7748 4.3089 1.7707 3.7748 2.5715 4.9335 4.0702 3.9947 4.6143 2.8084 2.3495
H14 2.1687 3.1334 2.6599 1.0965 3.4580 2.9894 3.9382 2.1986 2.5716 4.0026 2.5715 3.7140 1.7707 4.3089 3.7140 4.0702 2.7965 4.6143 4.7122 2.3495 3.0149
H15 2.1795 3.3815 2.8534 3.4641 1.0952 3.6355 2.1977 3.8878 2.4498 4.2773 3.7748 2.5715 3.7748 4.3089 1.7707 3.9947 4.6143 2.8084 2.3495 4.9335 4.0702
H16 2.1687 3.1334 3.4580 2.6599 1.0965 3.9382 2.1986 2.9894 2.5716 4.0026 4.3089 3.7140 2.5715 3.7140 1.7707 4.6143 4.7122 2.3495 3.0149 4.0702 2.7965
H17 3.3815 2.1795 2.1977 3.8878 3.6355 1.0952 2.8534 3.4641 4.2773 2.4498 2.8084 2.3495 4.9335 4.0702 3.9947 4.6143 1.7707 3.7748 2.5715 3.7748 4.3089
H18 3.1334 2.1687 2.1986 2.9894 3.9382 1.0965 3.4580 2.6599 4.0026 2.5716 2.3495 3.0149 4.0702 2.7965 4.6143 4.7122 1.7707 4.3089 3.7140 2.5715 3.7140
H19 3.3815 2.1795 3.8878 3.6355 2.1977 3.4641 1.0952 2.8534 4.2773 2.4498 4.9335 4.0702 3.9947 4.6143 2.8084 2.3495 3.7748 4.3089 1.7707 3.7748 2.5715
H20 3.1334 2.1687 2.9894 3.9382 2.1986 2.6599 1.0965 3.4580 4.0026 2.5716 4.0702 2.7965 4.6143 4.7122 2.3495 3.0149 2.5715 3.7140 1.7707 4.3089 3.7140
H21 3.3815 2.1795 3.6355 2.1977 3.8878 2.8534 3.4641 1.0952 4.2773 2.4498 3.9947 4.6143 2.8084 2.3495 4.9335 4.0702 3.7748 2.5715 3.7748 4.3089 1.7707
H22 3.1334 2.1687 3.9382 2.1986 2.9894 3.4580 2.6599 1.0965 4.0026 2.5716 4.6143 4.7122 2.3495 3.0149 4.0702 2.7965 4.3089 3.7140 2.5715 3.7140 1.7707
Maximum atom distance is 4.9335Å 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 109.045 C1 C4 C8 109.045
C1 C5 C7 109.045 C2 C6 C3 109.045
C2 C7 C5 109.045 C2 C8 C4 109.045
C3 C1 C4 108.657 C3 C1 C5 108.657
C4 C1 C5 108.657 C6 C2 C7 108.657
C6 C2 C8 108.657 C7 C2 C8 108.657
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.061 C1 C3 H12 109.144
C1 C4 H13 110.061 C1 C4 H14 109.144
C1 C5 H15 110.061 C1 C5 H17 68.210
C2 C6 H17 110.061 C2 C6 H18 109.144
C2 C7 H19 110.061 C2 C7 H20 109.144
C2 C8 H21 110.061 C2 C8 H22 109.144
C3 C1 H9 110.274 C3 C6 H17 110.396
C3 C6 H18 110.394 C4 C1 H9 110.274
C4 C8 H21 110.396 C4 C8 H22 110.394
C5 C1 H9 110.274 C5 C7 H19 110.396
C5 C7 H20 110.394 C6 C2 H10 110.274
C6 C3 H11 110.396 C6 C3 H12 110.394
C7 C2 H10 110.274 C7 C5 H15 110.396
C7 C5 H16 110.394 C8 C2 H10 110.274
C8 C4 H13 110.396 C8 C4 H14 110.394
H11 C3 H12 107.783 H13 C4 H14 107.783
H15 C5 H16 107.783 H17 C6 H18 107.783
H19 C7 H20 107.783 H21 C8 H22 107.783

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