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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

PBE1PBE/6-31+G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2918   0.0000 -1.2918 0.0000
C2 0.0000 0.0000 -1.2918   0.0000 1.2918 0.0000
C3 -0.0518 1.4422 0.7728   1.4422 -0.7728 0.0518
C4 1.2749 -0.6763 0.7728   -0.6763 -0.7728 -1.2749
C5 -1.2231 -0.7659 0.7728   -0.7659 -0.7728 1.2231
C6 0.0518 1.4422 -0.7728   1.4422 0.7728 -0.0518
C7 -1.2749 -0.6763 -0.7728   -0.6763 0.7728 1.2749
C8 1.2231 -0.7659 -0.7728   -0.7659 0.7728 -1.2231
H9 0.0000 0.0000 2.3888   0.0000 -2.3888 0.0000
H10 0.0000 0.0000 -2.3888   0.0000 2.3888 0.0000
H11 0.7623 2.0270 1.2177   2.0270 -1.2177 -0.7623
H12 -0.9873 1.9128 1.1001   1.9128 -1.1001 0.9873
H13 1.3743 -1.6737 1.2177   -1.6737 -1.2177 -1.3743
H14 2.1502 -0.1014 1.1001   -0.1014 -1.1001 -2.1502
H15 -2.1366 -0.3534 1.2177   -0.3534 -1.2177 2.1366
H16 -1.1629 -1.8114 1.1001   -1.8114 -1.1001 1.1629
H17 -0.7623 2.0270 -1.2177   2.0270 1.2177 0.7623
H18 0.9873 1.9128 -1.1001   1.9128 1.1001 -0.9873
H19 -1.3743 -1.6737 -1.2177   -1.6737 1.2177 1.3743
H20 -2.1502 -0.1014 -1.1001   -0.1014 1.1001 2.1502
H21 2.1366 -0.3534 -1.2177   -0.3534 1.2177 -2.1366
H22 1.1629 -1.8114 -1.1001   -1.8114 1.1001 -1.1629
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 2.5836 1.5336 1.5336 1.5336 2.5189 2.5189 2.5189 1.0970 3.6806 2.1669 2.1611 2.1669 2.1611 2.1669 2.1611 3.3147 3.2178 3.3147 3.2178 3.3147 3.2178
C2 2.5836 2.5189 2.5189 2.5189 1.5336 1.5336 1.5336 3.6806 1.0970 3.3147 3.2178 3.3147 3.2178 3.3147 3.2178 2.1669 2.1611 2.1669 2.1611 2.1669 2.1611
C3 1.5336 2.5189 2.4996 2.4996 1.5490 2.8935 2.9816 2.1666 3.4754 1.0967 1.0972 3.4555 2.7089 2.7872 3.4536 2.1929 2.1929 3.9268 3.2083 3.4605 3.9457
C4 1.5336 2.5189 2.4996 2.4996 2.8935 2.9816 1.5490 2.1666 3.4754 2.7872 3.4536 1.0967 1.0972 3.4555 2.7089 3.9268 3.2083 3.4605 3.9457 2.1929 2.1929
C5 1.5336 2.5189 2.4996 2.4996 2.9816 1.5490 2.8935 2.1666 3.4754 3.4555 2.7089 2.7872 3.4536 1.0967 1.0972 3.4605 3.9457 2.1929 2.1929 3.9268 3.2083
C6 2.5189 1.5336 1.5490 2.8935 2.9816 2.4996 2.4996 3.4754 2.1666 2.1929 2.1929 3.9268 3.2083 3.4605 3.9457 1.0967 1.0972 3.4555 2.7089 2.7872 3.4536
C7 2.5189 1.5336 2.8935 2.9816 1.5490 2.4996 2.4996 3.4754 2.1666 3.9268 3.2083 3.4605 3.9457 2.1929 2.1929 2.7872 3.4536 1.0967 1.0972 3.4555 2.7089
C8 2.5189 1.5336 2.9816 1.5490 2.8935 2.4996 2.4996 3.4754 2.1666 3.4605 3.9457 2.1929 2.1929 3.9268 3.2083 3.4555 2.7089 2.7872 3.4536 1.0967 1.0972
H9 1.0970 3.6806 2.1666 2.1666 2.1666 3.4754 3.4754 3.4754 4.7776 2.4620 2.5088 2.4620 2.5088 2.4620 2.5088 4.2068 4.0995 4.2068 4.0995 4.2068 4.0995
H10 3.6806 1.0970 3.4754 3.4754 3.4754 2.1666 2.1666 2.1666 4.7776 4.2068 4.0995 4.2068 4.0995 4.2068 4.0995 2.4620 2.5088 2.4620 2.5088 2.4620 2.5088
H11 2.1669 3.3147 1.0967 2.7872 3.4555 2.1929 3.9268 3.4605 2.4620 4.2068 1.7572 3.7509 2.5436 3.7509 4.2958 2.8733 2.3315 4.9185 4.2877 3.6724 4.5018
H12 2.1611 3.2178 1.0972 3.4536 2.7089 2.1929 3.2083 3.9457 2.5088 4.0995 1.7572 4.2958 3.7283 2.5436 3.7283 2.3315 2.9563 4.2877 3.2015 4.5018 4.8305
H13 2.1669 3.3147 3.4555 1.0967 2.7872 3.9268 3.4605 2.1929 2.4620 4.2068 3.7509 4.2958 1.7572 3.7509 2.5436 4.9185 4.2877 3.6724 4.5018 2.8733 2.3315
H14 2.1611 3.2178 2.7089 1.0972 3.4536 3.2083 3.9457 2.1929 2.5088 4.0995 2.5436 3.7283 1.7572 4.2958 3.7283 4.2877 3.2015 4.5018 4.8305 2.3315 2.9563
H15 2.1669 3.3147 2.7872 3.4555 1.0967 3.4605 2.1929 3.9268 2.4620 4.2068 3.7509 2.5436 3.7509 4.2958 1.7572 3.6724 4.5018 2.8733 2.3315 4.9185 4.2877
H16 2.1611 3.2178 3.4536 2.7089 1.0972 3.9457 2.1929 3.2083 2.5088 4.0995 4.2958 3.7283 2.5436 3.7283 1.7572 4.5018 4.8305 2.3315 2.9563 4.2877 3.2015
H17 3.3147 2.1669 2.1929 3.9268 3.4605 1.0967 2.7872 3.4555 4.2068 2.4620 2.8733 2.3315 4.9185 4.2877 3.6724 4.5018 1.7572 3.7509 2.5436 3.7509 4.2958
H18 3.2178 2.1611 2.1929 3.2083 3.9457 1.0972 3.4536 2.7089 4.0995 2.5088 2.3315 2.9563 4.2877 3.2015 4.5018 4.8305 1.7572 4.2958 3.7283 2.5436 3.7283
H19 3.3147 2.1669 3.9268 3.4605 2.1929 3.4555 1.0967 2.7872 4.2068 2.4620 4.9185 4.2877 3.6724 4.5018 2.8733 2.3315 3.7509 4.2958 1.7572 3.7509 2.5436
H20 3.2178 2.1611 3.2083 3.9457 2.1929 2.7089 1.0972 3.4536 4.0995 2.5088 4.2877 3.2015 4.5018 4.8305 2.3315 2.9563 2.5436 3.7283 1.7572 4.2958 3.7283
H21 3.3147 2.1669 3.4605 2.1929 3.9268 2.7872 3.4555 1.0967 4.2068 2.4620 3.6724 4.5018 2.8733 2.3315 4.9185 4.2877 3.7509 2.5436 3.7509 4.2958 1.7572
H22 3.2178 2.1611 3.9457 2.1929 3.2083 3.4536 2.7089 1.0972 4.0995 2.5088 4.5018 4.8305 2.3315 2.9563 4.2877 3.2015 4.2958 3.7283 2.5436 3.7283 1.7572
Maximum atom distance is 4.9185Å 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 109.597 C1 C4 C8 109.597
C1 C5 C7 109.597 C2 C6 C3 109.597
C2 C7 C5 109.597 C2 C8 C4 109.597
C3 C1 C4 109.160 C3 C1 C5 109.160
C4 C1 C5 109.160 C6 C2 C7 109.160
C6 C2 C8 109.160 C7 C2 C8 109.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.823 C1 C3 H12 109.339
C1 C4 H13 109.823 C1 C4 H14 109.339
C1 C5 H15 109.823 C1 C5 H17 71.662
C2 C6 H17 109.823 C2 C6 H18 109.339
C2 C7 H19 109.823 C2 C7 H20 109.339
C2 C8 H21 109.823 C2 C8 H22 109.339
C3 C1 H9 109.781 C3 C6 H17 110.808
C3 C6 H18 110.772 C4 C1 H9 109.781
C4 C8 H21 110.808 C4 C8 H22 110.772
C5 C1 H9 109.781 C5 C7 H19 110.807
C5 C7 H20 110.772 C6 C2 H10 109.781
C6 C3 H11 110.808 C6 C3 H12 110.772
C7 C2 H10 109.781 C7 C5 H15 110.808
C7 C5 H16 110.772 C8 C2 H10 109.781
C8 C4 H13 110.807 C8 C4 H14 110.772
H11 C3 H12 106.449 H13 C4 H14 106.449
H15 C5 H16 106.449 H17 C6 H18 106.449
H19 C7 H20 106.449 H21 C8 H22 106.449

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