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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

HSEh1PBE/6-31G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2922   1.2922 0.0000 0.0000
C2 0.0000 0.0000 -1.2922   -1.2922 0.0000 0.0000
C3 -0.0445 1.4421 0.7733   0.7733 1.4415 -0.0616
C4 1.2711 -0.6826 0.7733   0.7733 -0.6674 1.2791
C5 -1.2267 -0.7596 0.7733   0.7733 -0.7741 -1.2176
C6 0.0445 1.4421 -0.7733   -0.7733 1.4425 0.0274
C7 -1.2711 -0.6826 -0.7733   -0.7733 -0.6976 -1.2630
C8 1.2267 -0.7596 -0.7733   -0.7733 -0.7450 1.2356
H9 0.0000 0.0000 2.3894   2.3894 0.0000 0.0000
H10 0.0000 0.0000 -2.3894   -2.3894 0.0000 0.0000
H11 0.7790 2.0197 1.2108   1.2108 2.0288 0.7550
H12 -0.9727 1.9212 1.1094   1.1094 1.9095 -0.9954
H13 1.3596 -1.6845 1.2108   1.2108 -1.6683 1.3795
H14 2.1502 -0.1182 1.1094   1.1094 -0.0927 2.1514
H15 -2.1387 -0.3352 1.2108   1.2108 -0.3605 -2.1345
H16 -1.1775 -1.8030 1.1094   1.1094 -1.8168 -1.1560
H17 -0.7790 2.0197 -1.2108   -1.2108 2.0103 -0.8029
H18 0.9727 1.9212 -1.1094   -1.1094 1.9326 0.9499
H19 -1.3596 -1.6845 -1.2108   -1.2108 -1.7005 -1.3395
H20 -2.1502 -0.1182 -1.1094   -1.1094 -0.1437 -2.1486
H21 2.1387 -0.3352 -1.2108   -1.2108 -0.3098 2.1425
H22 1.1775 -1.8030 -1.1094   -1.1094 -1.7889 1.1988
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 2.5843 1.5333 1.5333 1.5333 2.5195 2.5195 2.5195 1.0972 3.6815 2.1663 2.1612 2.1663 2.1612 2.1663 2.1612 3.3092 3.2256 3.3092 3.2256 3.3092 3.2256
C2 2.5843 2.5195 2.5195 2.5195 1.5333 1.5333 1.5333 3.6815 1.0972 3.3092 3.2256 3.3092 3.2256 3.3092 3.2256 2.1663 2.1612 2.1663 2.1612 2.1663 2.1612
C3 1.5333 2.5195 2.4990 2.4990 1.5491 2.9002 2.9758 2.1664 3.4762 1.0969 1.0973 3.4552 2.7137 2.7813 3.4536 2.1931 2.1929 3.9296 3.2270 3.4440 3.9457
C4 1.5333 2.5195 2.4990 2.4990 2.9002 2.9758 1.5491 2.1664 3.4762 2.7813 3.4536 1.0969 1.0973 3.4552 2.7137 3.9296 3.2270 3.4440 3.9457 2.1931 2.1929
C5 1.5333 2.5195 2.4990 2.4990 2.9758 1.5491 2.9002 2.1664 3.4762 3.4552 2.7137 2.7813 3.4536 1.0969 1.0973 3.4440 3.9457 2.1931 2.1929 3.9296 3.2270
C6 2.5195 1.5333 1.5491 2.9002 2.9758 2.4990 2.4990 3.4762 2.1664 2.1931 2.1929 3.9296 3.2270 3.4440 3.9457 1.0969 1.0973 3.4552 2.7137 2.7813 3.4536
C7 2.5195 1.5333 2.9002 2.9758 1.5491 2.4990 2.4990 3.4762 2.1664 3.9296 3.2270 3.4440 3.9457 2.1931 2.1929 2.7813 3.4536 1.0969 1.0973 3.4552 2.7137
C8 2.5195 1.5333 2.9758 1.5491 2.9002 2.4990 2.4990 3.4762 2.1664 3.4440 3.9457 2.1931 2.1929 3.9296 3.2270 3.4552 2.7137 2.7813 3.4536 1.0969 1.0973
H9 1.0972 3.6815 2.1664 2.1664 2.1664 3.4762 3.4762 3.4762 4.7787 2.4648 2.5051 2.4648 2.5051 2.4648 2.5051 4.2009 4.1084 4.2009 4.1084 4.2009 4.1084
H10 3.6815 1.0972 3.4762 3.4762 3.4762 2.1664 2.1664 2.1664 4.7787 4.2009 4.1084 4.2009 4.1084 4.2009 4.1084 2.4648 2.5051 2.4648 2.5051 2.4648 2.5051
H11 2.1663 3.3092 1.0969 2.7813 3.4552 2.1931 3.9296 3.4440 2.4648 4.2009 1.7574 3.7495 2.5419 3.7495 4.2955 2.8795 2.3303 4.9152 4.3051 3.6412 4.4895
H12 2.1612 3.2256 1.0973 3.4536 2.7137 2.1929 3.2270 3.9457 2.5051 4.1084 1.7574 4.2955 3.7298 2.5419 3.7298 2.3303 2.9509 4.3051 3.2356 4.4895 4.8390
H13 2.1663 3.3092 3.4552 1.0969 2.7813 3.9296 3.4440 2.1931 2.4648 4.2009 3.7495 4.2955 1.7574 3.7495 2.5419 4.9152 4.3051 3.6412 4.4895 2.8795 2.3303
H14 2.1612 3.2256 2.7137 1.0973 3.4536 3.2270 3.9457 2.1929 2.5051 4.1084 2.5419 3.7298 1.7574 4.2955 3.7298 4.3051 3.2356 4.4895 4.8390 2.3303 2.9509
H15 2.1663 3.3092 2.7813 3.4552 1.0969 3.4440 2.1931 3.9296 2.4648 4.2009 3.7495 2.5419 3.7495 4.2955 1.7574 3.6412 4.4895 2.8795 2.3303 4.9152 4.3051
H16 2.1612 3.2256 3.4536 2.7137 1.0973 3.9457 2.1929 3.2270 2.5051 4.1084 4.2955 3.7298 2.5419 3.7298 1.7574 4.4895 4.8390 2.3303 2.9509 4.3051 3.2356
H17 3.3092 2.1663 2.1931 3.9296 3.4440 1.0969 2.7813 3.4552 4.2009 2.4648 2.8795 2.3303 4.9152 4.3051 3.6412 4.4895 1.7574 3.7495 2.5419 3.7495 4.2955
H18 3.2256 2.1612 2.1929 3.2270 3.9457 1.0973 3.4536 2.7137 4.1084 2.5051 2.3303 2.9509 4.3051 3.2356 4.4895 4.8390 1.7574 4.2955 3.7298 2.5419 3.7298
H19 3.3092 2.1663 3.9296 3.4440 2.1931 3.4552 1.0969 2.7813 4.2009 2.4648 4.9152 4.3051 3.6412 4.4895 2.8795 2.3303 3.7495 4.2955 1.7574 3.7495 2.5419
H20 3.2256 2.1612 3.2270 3.9457 2.1929 2.7137 1.0973 3.4536 4.1084 2.5051 4.3051 3.2356 4.4895 4.8390 2.3303 2.9509 2.5419 3.7298 1.7574 4.2955 3.7298
H21 3.3092 2.1663 3.4440 2.1931 3.9296 2.7813 3.4552 1.0969 4.2009 2.4648 3.6412 4.4895 2.8795 2.3303 4.9152 4.3051 3.7495 2.5419 3.7495 4.2955 1.7574
H22 3.2256 2.1612 3.9457 2.1929 3.2270 3.4536 2.7137 1.0973 4.1084 2.5051 4.4895 4.8390 2.3303 2.9509 4.3051 3.2356 4.2955 3.7298 2.5419 3.7298 1.7574
Maximum atom distance is 4.9152Å 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 109.644 C1 C4 C8 109.644
C1 C5 C7 109.644 C2 C6 C3 109.644
C2 C7 C5 109.644 C2 C8 C4 109.644
C3 C1 C4 109.161 C3 C1 C5 109.161
C4 C1 C5 109.161 C6 C2 C7 109.161
C6 C2 C8 109.161 C7 C2 C8 109.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.788 C1 C3 H12 109.361
C1 C4 H13 109.788 C1 C4 H14 109.361
C1 C5 H15 109.788 C1 C5 H17 72.013
C2 C6 H17 109.788 C2 C6 H18 109.361
C2 C7 H19 109.788 C2 C7 H20 109.361
C2 C8 H21 109.788 C2 C8 H22 109.361
C3 C1 H9 109.780 C3 C6 H17 110.799
C3 C6 H18 110.753 C4 C1 H9 109.780
C4 C8 H21 110.799 C4 C8 H22 110.753
C5 C1 H9 109.780 C5 C7 H19 110.799
C5 C7 H20 110.753 C6 C2 H10 109.780
C6 C3 H11 110.799 C6 C3 H12 110.753
C7 C2 H10 109.780 C7 C5 H15 110.799
C7 C5 H16 110.753 C8 C2 H10 109.780
C8 C4 H13 110.799 C8 C4 H14 110.753
H11 C3 H12 106.439 H13 C4 H14 106.439
H15 C5 H16 106.439 H17 C6 H18 106.439
H19 C7 H20 106.439 H21 C8 H22 106.439

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