return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP4/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3145   -1.3145 -0.0000 0.0000
C2 0.0000 0.0000 -1.3145   1.3145 0.0000 -0.0000
C3 -0.1133 1.4602 0.7806   -0.7806 1.4602 -0.1133
C4 1.3212 -0.6320 0.7806   -0.7806 -0.6320 1.3212
C5 -1.2079 -0.8282 0.7806   -0.7806 -0.8282 -1.2079
C6 0.1133 1.4602 -0.7806   0.7806 1.4602 0.1133
C7 -1.3212 -0.6320 -0.7806   0.7806 -0.6320 -1.3212
C8 1.2079 -0.8282 -0.7806   0.7806 -0.8282 1.2079
H9 0.0000 0.0000 2.4160   -2.4160 -0.0000 0.0000
H10 0.0000 0.0000 -2.4160   2.4160 0.0000 -0.0000
H11 0.6335 2.0995 1.2768   -1.2768 2.0995 0.6335
H12 -1.1122 1.8570 1.0238   -1.0238 1.8570 -1.1122
H13 1.5014 -1.5984 1.2768   -1.2768 -1.5984 1.5014
H14 2.1643 0.0347 1.0238   -1.0238 0.0347 2.1643
H15 -2.1349 -0.5011 1.2768   -1.2768 -0.5011 -2.1349
H16 -1.0521 -1.8917 1.0238   -1.0238 -1.8917 -1.0521
H17 -0.6335 2.0995 -1.2768   1.2768 2.0995 -0.6335
H18 1.1122 1.8570 -1.0238   1.0238 1.8570 1.1122
H19 -1.5014 -1.5984 -1.2768   1.2768 -1.5984 -1.5014
H20 -2.1643 0.0347 -1.0238   1.0238 0.0347 -2.1643
H21 2.1349 -0.5011 -1.2768   1.2768 -0.5011 2.1349
H22 1.0521 -1.8917 -1.0238   1.0238 -1.8917 1.0521
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 2.6291 1.5589 1.5589 1.5589 2.5563 2.5563 2.5563 1.1014 3.7305 2.1933 2.1840 2.1933 2.1840 2.1933 2.1840 3.3947 3.1864 3.3947 3.1864 3.3947 3.1864
C2 2.6291 2.5563 2.5563 2.5563 1.5589 1.5589 1.5589 3.7305 1.1014 3.3947 3.1864 3.3947 3.1864 3.3947 3.1864 2.1933 2.1840 2.1933 2.1840 2.1933 2.1840
C3 1.5589 2.5563 2.5367 2.5367 1.5776 2.8765 3.0692 2.1953 3.5161 1.1012 1.1020 3.4940 2.6979 2.8601 3.4893 2.2164 2.2170 3.9389 3.0813 3.6241 3.9811
C4 1.5589 2.5563 2.5367 2.5367 2.8765 3.0692 1.5776 2.1953 3.5161 2.8601 3.4893 1.1012 1.1020 3.4940 2.6979 3.9389 3.0813 3.6241 3.9811 2.2164 2.2170
C5 1.5589 2.5563 2.5367 2.5367 3.0692 1.5776 2.8765 2.1953 3.5161 3.4940 2.6979 2.8601 3.4893 1.1012 1.1020 3.6241 3.9811 2.2164 2.2170 3.9389 3.0813
C6 2.5563 1.5589 1.5776 2.8765 3.0692 2.5367 2.5367 3.5161 2.1953 2.2164 2.2170 3.9389 3.0813 3.6241 3.9811 1.1012 1.1020 3.4940 2.6979 2.8601 3.4893
C7 2.5563 1.5589 2.8765 3.0692 1.5776 2.5367 2.5367 3.5161 2.1953 3.9389 3.0813 3.6241 3.9811 2.2164 2.2170 2.8601 3.4893 1.1012 1.1020 3.4940 2.6979
C8 2.5563 1.5589 3.0692 1.5776 2.8765 2.5367 2.5367 3.5161 2.1953 3.6241 3.9811 2.2164 2.2170 3.9389 3.0813 3.4940 2.6979 2.8601 3.4893 1.1012 1.1020
H9 1.1014 3.7305 2.1953 2.1953 2.1953 3.5161 3.5161 3.5161 4.8319 2.4712 2.5736 2.4712 2.5736 2.4712 2.5736 4.2948 4.0641 4.2948 4.0641 4.2948 4.0641
H10 3.7305 1.1014 3.5161 3.5161 3.5161 2.1953 2.1953 2.1953 4.8319 4.2948 4.0641 4.2948 4.0641 4.2948 4.0641 2.4712 2.5736 2.4712 2.5736 2.4712 2.5736
H11 2.1933 3.3947 1.1012 2.8601 3.4940 2.2164 3.9389 3.6241 2.4712 4.2948 1.7805 3.7983 2.5827 3.7983 4.3399 2.8507 2.3624 4.9752 4.1694 3.9418 4.6257
H12 2.1840 3.1864 1.1020 3.4893 2.6979 2.2170 3.0813 3.9811 2.5736 4.0641 1.7805 4.3399 3.7491 2.5827 3.7491 2.3624 3.0233 4.1694 2.9360 4.6257 4.7884
H13 2.1933 3.3947 3.4940 1.1012 2.8601 3.9389 3.6241 2.2164 2.4712 4.2948 3.7983 4.3399 1.7805 3.7983 2.5827 4.9752 4.1694 3.9418 4.6257 2.8507 2.3624
H14 2.1840 3.1864 2.6979 1.1020 3.4893 3.0813 3.9811 2.2170 2.5736 4.0641 2.5827 3.7491 1.7805 4.3399 3.7491 4.1694 2.9360 4.6257 4.7884 2.3624 3.0233
H15 2.1933 3.3947 2.8601 3.4940 1.1012 3.6241 2.2164 3.9389 2.4712 4.2948 3.7983 2.5827 3.7983 4.3399 1.7805 3.9418 4.6257 2.8507 2.3624 4.9752 4.1694
H16 2.1840 3.1864 3.4893 2.6979 1.1020 3.9811 2.2170 3.0813 2.5736 4.0641 4.3399 3.7491 2.5827 3.7491 1.7805 4.6257 4.7884 2.3624 3.0233 4.1694 2.9360
H17 3.3947 2.1933 2.2164 3.9389 3.6241 1.1012 2.8601 3.4940 4.2948 2.4712 2.8507 2.3624 4.9752 4.1694 3.9418 4.6257 1.7805 3.7983 2.5827 3.7983 4.3399
H18 3.1864 2.1840 2.2170 3.0813 3.9811 1.1020 3.4893 2.6979 4.0641 2.5736 2.3624 3.0233 4.1694 2.9360 4.6257 4.7884 1.7805 4.3399 3.7491 2.5827 3.7491
H19 3.3947 2.1933 3.9389 3.6241 2.2164 3.4940 1.1012 2.8601 4.2948 2.4712 4.9752 4.1694 3.9418 4.6257 2.8507 2.3624 3.7983 4.3399 1.7805 3.7983 2.5827
H20 3.1864 2.1840 3.0813 3.9811 2.2170 2.6979 1.1020 3.4893 4.0641 2.5736 4.1694 2.9360 4.6257 4.7884 2.3624 3.0233 2.5827 3.7491 1.7805 4.3399 3.7491
H21 3.3947 2.1933 3.6241 2.2164 3.9389 2.8601 3.4940 1.1012 4.2948 2.4712 3.9418 4.6257 2.8507 2.3624 4.9752 4.1694 3.7983 2.5827 3.7983 4.3399 1.7805
H22 3.1864 2.1840 3.9811 2.2170 3.0813 3.4893 2.6979 1.1020 4.0641 2.5736 4.6257 4.7884 2.3624 3.0233 4.1694 2.9360 4.3399 3.7491 2.5827 3.7491 1.7805
Maximum atom distance is 4.9752Å between atoms H11 and H19.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.178 C1 C4 C8 109.178
C1 C5 C7 109.178 C2 C6 C3 109.178
C2 C7 C5 109.178 C2 C8 C4 109.178
C3 C1 C4 108.908 C3 C1 C5 108.908
C4 C1 C5 108.908 C6 C2 C7 108.908
C6 C2 C8 108.908 C7 C2 C8 108.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.889 C1 C3 H12 109.121
C1 C4 H13 109.889 C1 C4 H14 109.121
C1 C5 H15 109.889 C1 C5 H17 69.049
C2 C6 H17 109.889 C2 C6 H18 109.121
C2 C7 H19 109.889 C2 C7 H20 109.121
C2 C8 H21 109.889 C2 C8 H22 109.121
C3 C1 H9 110.029 C3 C6 H17 110.396
C3 C6 H18 110.399 C4 C1 H9 110.029
C4 C8 H21 110.396 C4 C8 H22 110.399
C5 C1 H9 110.029 C5 C7 H19 110.396
C5 C7 H20 110.399 C6 C2 H10 110.029
C6 C3 H11 110.396 C6 C3 H12 110.399
C7 C2 H10 110.029 C7 C5 H15 110.396
C7 C5 H16 110.399 C8 C2 H10 110.029
C8 C4 H13 110.396 C8 C4 H14 110.399
H11 C3 H12 107.838 H13 C4 H14 107.838
H15 C5 H16 107.838 H17 C6 H18 107.838
H19 C7 H20 107.838 H21 C8 H22 107.838

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