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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

MP3/TZVP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2964   1.2964 0.0000 0.0000
C2 0.0000 0.0000 -1.2964   -1.2964 0.0000 0.0000
C3 -0.1219 1.4371 0.7662   0.7662 -0.2623 1.4182
C4 1.3055 -0.6129 0.7662   0.7662 1.3593 -0.4819
C5 -1.1836 -0.8241 0.7662   0.7662 -1.0970 -0.9363
C6 0.1219 1.4371 -0.7662   -0.7662 -0.0197 1.4421
C7 -1.3055 -0.6129 -0.7662   -0.7662 -1.2390 -0.7381
C8 1.1836 -0.8241 -0.7662   -0.7662 1.2587 -0.7040
H9 0.0000 0.0000 2.3873   2.3873 0.0000 0.0000
H10 0.0000 0.0000 -2.3873   -2.3873 0.0000 0.0000
H11 0.5941 2.0886 1.2706   1.2706 0.3863 2.1368
H12 -1.1193 1.8215 0.9942   0.9942 -1.2926 1.7029
H13 1.5117 -1.5588 1.2706   1.2706 1.6574 -1.4030
H14 2.1371 0.0586 0.9942   0.9942 2.1210 0.2680
H15 -2.1058 -0.5298 1.2706   1.2706 -2.0437 -0.7339
H16 -1.0178 -1.8801 0.9942   0.9942 -0.8284 -1.9709
H17 -0.5941 2.0886 -1.2706   -1.2706 -0.7962 2.0202
H18 1.1193 1.8215 -0.9942   -0.9942 0.9352 1.9225
H19 -1.5117 -1.5588 -1.2706   -1.2706 -1.3515 -1.6996
H20 -2.1371 0.0586 -0.9942   -0.9942 -2.1325 -0.1514
H21 2.1058 -0.5298 -1.2706   -1.2706 2.1477 -0.3206
H22 1.0178 -1.8801 -0.9942   -0.9942 1.1974 -1.7711
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 2.5929 1.5366 1.5366 1.5366 2.5169 2.5169 2.5169 1.0909 3.6837 2.1716 2.1591 2.1716 2.1591 2.1716 2.1591 3.3623 3.1333 3.3623 3.1333 3.3623 3.1333
C2 2.5929 2.5169 2.5169 2.5169 1.5366 1.5366 1.5366 3.6837 1.0909 3.3623 3.1333 3.3623 3.1333 3.3623 3.1333 2.1716 2.1591 2.1716 2.1591 2.1716 2.1591
C3 1.5366 2.5169 2.4980 2.4980 1.5517 2.8199 3.0275 2.1698 3.4677 1.0916 1.0929 3.4494 2.6562 2.8388 3.4435 2.1900 2.1880 3.8801 3.0100 3.6028 3.9244
C4 1.5366 2.5169 2.4980 2.4980 2.8199 3.0275 1.5517 2.1698 3.4677 2.8388 3.4435 1.0916 1.0929 3.4494 2.6562 3.8801 3.0100 3.6028 3.9244 2.1900 2.1880
C5 1.5366 2.5169 2.4980 2.4980 3.0275 1.5517 2.8199 2.1698 3.4677 3.4494 2.6562 2.8388 3.4435 1.0916 1.0929 3.6028 3.9244 2.1900 2.1880 3.8801 3.0100
C6 2.5169 1.5366 1.5517 2.8199 3.0275 2.4980 2.4980 3.4677 2.1698 2.1900 2.1880 3.8801 3.0100 3.6028 3.9244 1.0916 1.0929 3.4494 2.6562 2.8388 3.4435
C7 2.5169 1.5366 2.8199 3.0275 1.5517 2.4980 2.4980 3.4677 2.1698 3.8801 3.0100 3.6028 3.9244 2.1900 2.1880 2.8388 3.4435 1.0916 1.0929 3.4494 2.6562
C8 2.5169 1.5366 3.0275 1.5517 2.8199 2.4980 2.4980 3.4677 2.1698 3.6028 3.9244 2.1900 2.1880 3.8801 3.0100 3.4494 2.6562 2.8388 3.4435 1.0916 1.0929
H9 1.0909 3.6837 2.1698 2.1698 2.1698 3.4677 3.4677 3.4677 4.7746 2.4418 2.5517 2.4418 2.5517 2.4418 2.5517 4.2539 4.0006 4.2539 4.0006 4.2539 4.0006
H10 3.6837 1.0909 3.4677 3.4677 3.4677 2.1698 2.1698 2.1698 4.7746 4.2539 4.0006 4.2539 4.0006 4.2539 4.0006 2.4418 2.5517 2.4418 2.5517 2.4418 2.5517
H11 2.1716 3.3623 1.0916 2.8388 3.4494 2.1900 3.8801 3.6028 2.4418 4.2539 1.7560 3.7611 2.5648 3.7611 4.2924 2.8053 2.3402 4.9189 4.0877 3.9496 4.5890
H12 2.1591 3.1333 1.0929 3.4435 2.6562 2.1880 3.0100 3.9244 2.5517 4.0006 1.7560 4.2924 3.7029 2.5648 3.7029 2.3402 2.9941 4.0877 2.8456 4.5890 4.7140
H13 2.1716 3.3623 3.4494 1.0916 2.8388 3.8801 3.6028 2.1900 2.4418 4.2539 3.7611 4.2924 1.7560 3.7611 2.5648 4.9189 4.0877 3.9496 4.5890 2.8053 2.3402
H14 2.1591 3.1333 2.6562 1.0929 3.4435 3.0100 3.9244 2.1880 2.5517 4.0006 2.5648 3.7029 1.7560 4.2924 3.7029 4.0877 2.8456 4.5890 4.7140 2.3402 2.9941
H15 2.1716 3.3623 2.8388 3.4494 1.0916 3.6028 2.1900 3.8801 2.4418 4.2539 3.7611 2.5648 3.7611 4.2924 1.7560 3.9496 4.5890 2.8053 2.3402 4.9189 4.0877
H16 2.1591 3.1333 3.4435 2.6562 1.0929 3.9244 2.1880 3.0100 2.5517 4.0006 4.2924 3.7029 2.5648 3.7029 1.7560 4.5890 4.7140 2.3402 2.9941 4.0877 2.8456
H17 3.3623 2.1716 2.1900 3.8801 3.6028 1.0916 2.8388 3.4494 4.2539 2.4418 2.8053 2.3402 4.9189 4.0877 3.9496 4.5890 1.7560 3.7611 2.5648 3.7611 4.2924
H18 3.1333 2.1591 2.1880 3.0100 3.9244 1.0929 3.4435 2.6562 4.0006 2.5517 2.3402 2.9941 4.0877 2.8456 4.5890 4.7140 1.7560 4.2924 3.7029 2.5648 3.7029
H19 3.3623 2.1716 3.8801 3.6028 2.1900 3.4494 1.0916 2.8388 4.2539 2.4418 4.9189 4.0877 3.9496 4.5890 2.8053 2.3402 3.7611 4.2924 1.7560 3.7611 2.5648
H20 3.1333 2.1591 3.0100 3.9244 2.1880 2.6562 1.0929 3.4435 4.0006 2.5517 4.0877 2.8456 4.5890 4.7140 2.3402 2.9941 2.5648 3.7029 1.7560 4.2924 3.7029
H21 3.3623 2.1716 3.6028 2.1900 3.8801 2.8388 3.4494 1.0916 4.2539 2.4418 3.9496 4.5890 2.8053 2.3402 4.9189 4.0877 3.7611 2.5648 3.7611 4.2924 1.7560
H22 3.1333 2.1591 3.9244 2.1880 3.0100 3.4435 2.6562 1.0929 4.0006 2.5517 4.5890 4.7140 2.3402 2.9941 4.0877 2.8456 4.2924 3.7029 2.5648 3.7029 1.7560
Maximum atom distance is 4.9189Å 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 109.165 C1 C4 C8 109.165
C1 C5 C7 109.165 C2 C6 C3 109.165
C2 C7 C5 109.165 C2 C8 C4 109.165
C3 C1 C4 108.748 C3 C1 C5 108.748
C4 C1 C5 108.748 C6 C2 C7 108.748
C6 C2 C8 108.748 C7 C2 C8 108.748
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.288 C1 C3 H12 109.232
C1 C4 H13 110.288 C1 C4 H14 109.232
C1 C5 H15 110.288 C1 C5 H17 68.620
C2 C6 H17 110.288 C2 C6 H18 109.232
C2 C7 H19 110.288 C2 C7 H20 109.232
C2 C8 H21 110.288 C2 C8 H22 109.232
C3 C1 H9 110.185 C3 C6 H17 110.687
C3 C6 H18 110.449 C4 C1 H9 110.185
C4 C8 H21 110.687 C4 C8 H22 110.449
C5 C1 H9 110.185 C5 C7 H19 110.687
C5 C7 H20 110.449 C6 C2 H10 110.185
C6 C3 H11 110.687 C6 C3 H12 110.449
C7 C2 H10 110.185 C7 C5 H15 110.687
C7 C5 H16 110.449 C8 C2 H10 110.185
C8 C4 H13 110.687 C8 C4 H14 110.449
H11 C3 H12 106.994 H13 C4 H14 106.994
H15 C5 H16 106.994 H17 C6 H18 106.994
H19 C7 H20 106.994 H21 C8 H22 106.994

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