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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=FULL/cc-pVDZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3012   0.0000 1.3012 0.0000
C2 0.0000 0.0000 -1.3012   0.0000 -1.3012 0.0000
C3 -0.0979 1.4466 0.7729   1.4466 0.7729 -0.0979
C4 1.3017 -0.6386 0.7729   -0.6386 0.7729 1.3017
C5 -1.2039 -0.8081 0.7729   -0.8081 0.7729 -1.2039
C6 0.0979 1.4466 -0.7729   1.4466 -0.7729 0.0979
C7 -1.3017 -0.6386 -0.7729   -0.6386 -0.7729 -1.3017
C8 1.2039 -0.8081 -0.7729   -0.8081 -0.7729 1.2039
H9 0.0000 0.0000 2.4037   0.0000 2.4037 0.0000
H10 0.0000 0.0000 -2.4037   0.0000 -2.4037 0.0000
H11 0.6603 2.0813 1.2616   2.0813 1.2616 0.6603
H12 -1.0842 1.8644 1.0401   1.8644 1.0401 -1.0842
H13 1.4723 -1.6125 1.2616   -1.6125 1.2616 1.4723
H14 2.1568 0.0067 1.0401   0.0067 1.0401 2.1568
H15 -2.1326 -0.4688 1.2616   -0.4688 1.2616 -2.1326
H16 -1.0725 -1.8712 1.0401   -1.8712 1.0401 -1.0725
H17 -0.6603 2.0813 -1.2616   2.0813 -1.2616 -0.6603
H18 1.0842 1.8644 -1.0401   1.8644 -1.0401 1.0842
H19 -1.4723 -1.6125 -1.2616   -1.6125 -1.2616 -1.4723
H20 -2.1568 0.0067 -1.0401   0.0067 -1.0401 -2.1568
H21 2.1326 -0.4688 -1.2616   -0.4688 -1.2616 2.1326
H22 1.0725 -1.8712 -1.0401   -1.8712 -1.0401 1.0725
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 2.6023 1.5432 1.5432 1.5432 2.5306 2.5306 2.5306 1.1025 3.7049 2.1839 2.1725 2.1839 2.1725 2.1839 2.1725 3.3668 3.1832 3.3668 3.1832 3.3668 3.1832
C2 2.6023 2.5306 2.5306 2.5306 1.5432 1.5432 1.5432 3.7049 1.1025 3.3668 3.1832 3.3668 3.1832 3.3668 3.1832 2.1839 2.1725 2.1839 2.1725 2.1839 2.1725
C3 1.5432 2.5306 2.5114 2.5114 1.5581 2.8613 3.0278 2.1822 3.4918 1.1029 1.1040 3.4731 2.6885 2.8369 3.4683 2.2041 2.2042 3.9226 3.0983 3.5753 3.9578
C4 1.5432 2.5306 2.5114 2.5114 2.8613 3.0278 1.5581 2.1822 3.4918 2.8369 3.4683 1.1029 1.1040 3.4731 2.6885 3.9226 3.0983 3.5753 3.9578 2.2041 2.2042
C5 1.5432 2.5306 2.5114 2.5114 3.0278 1.5581 2.8613 2.1822 3.4918 3.4731 2.6885 2.8369 3.4683 1.1029 1.1040 3.5753 3.9578 2.2041 2.2042 3.9226 3.0983
C6 2.5306 1.5432 1.5581 2.8613 3.0278 2.5114 2.5114 3.4918 2.1822 2.2041 2.2042 3.9226 3.0983 3.5753 3.9578 1.1029 1.1040 3.4731 2.6885 2.8369 3.4683
C7 2.5306 1.5432 2.8613 3.0278 1.5581 2.5114 2.5114 3.4918 2.1822 3.9226 3.0983 3.5753 3.9578 2.2041 2.2042 2.8369 3.4683 1.1029 1.1040 3.4731 2.6885
C8 2.5306 1.5432 3.0278 1.5581 2.8613 2.5114 2.5114 3.4918 2.1822 3.5753 3.9578 2.2041 2.2042 3.9226 3.0983 3.4731 2.6885 2.8369 3.4683 1.1029 1.1040
H9 1.1025 3.7049 2.1822 2.1822 2.1822 3.4918 3.4918 3.4918 4.8074 2.4642 2.5517 2.4642 2.5517 2.4642 2.5517 4.2664 4.0634 4.2664 4.0634 4.2664 4.0634
H10 3.7049 1.1025 3.4918 3.4918 3.4918 2.1822 2.1822 2.1822 4.8074 4.2664 4.0634 4.2664 4.0634 4.2664 4.0634 2.4642 2.5517 2.4642 2.5517 2.4642 2.5517
H11 2.1839 3.3668 1.1029 2.8369 3.4731 2.2041 3.9226 3.5753 2.4642 4.2664 1.7719 3.7820 2.5676 3.7820 4.3214 2.8478 2.3504 4.9557 4.1877 3.8778 4.5924
H12 2.1725 3.1832 1.1040 3.4683 2.6885 2.2042 3.0983 3.9578 2.5517 4.0634 1.7719 4.3214 3.7357 2.5676 3.7357 2.3504 3.0048 4.1877 2.9880 4.5924 4.7889
H13 2.1839 3.3668 3.4731 1.1029 2.8369 3.9226 3.5753 2.2041 2.4642 4.2664 3.7820 4.3214 1.7719 3.7820 2.5676 4.9557 4.1877 3.8778 4.5924 2.8478 2.3504
H14 2.1725 3.1832 2.6885 1.1040 3.4683 3.0983 3.9578 2.2042 2.5517 4.0634 2.5676 3.7357 1.7719 4.3214 3.7357 4.1877 2.9880 4.5924 4.7889 2.3504 3.0048
H15 2.1839 3.3668 2.8369 3.4731 1.1029 3.5753 2.2041 3.9226 2.4642 4.2664 3.7820 2.5676 3.7820 4.3214 1.7719 3.8778 4.5924 2.8478 2.3504 4.9557 4.1877
H16 2.1725 3.1832 3.4683 2.6885 1.1040 3.9578 2.2042 3.0983 2.5517 4.0634 4.3214 3.7357 2.5676 3.7357 1.7719 4.5924 4.7889 2.3504 3.0048 4.1877 2.9880
H17 3.3668 2.1839 2.2041 3.9226 3.5753 1.1029 2.8369 3.4731 4.2664 2.4642 2.8478 2.3504 4.9557 4.1877 3.8778 4.5924 1.7719 3.7820 2.5676 3.7820 4.3214
H18 3.1832 2.1725 2.2042 3.0983 3.9578 1.1040 3.4683 2.6885 4.0634 2.5517 2.3504 3.0048 4.1877 2.9880 4.5924 4.7889 1.7719 4.3214 3.7357 2.5676 3.7357
H19 3.3668 2.1839 3.9226 3.5753 2.2041 3.4731 1.1029 2.8369 4.2664 2.4642 4.9557 4.1877 3.8778 4.5924 2.8478 2.3504 3.7820 4.3214 1.7719 3.7820 2.5676
H20 3.1832 2.1725 3.0983 3.9578 2.2042 2.6885 1.1040 3.4683 4.0634 2.5517 4.1877 2.9880 4.5924 4.7889 2.3504 3.0048 2.5676 3.7357 1.7719 4.3214 3.7357
H21 3.3668 2.1839 3.5753 2.2041 3.9226 2.8369 3.4731 1.1029 4.2664 2.4642 3.8778 4.5924 2.8478 2.3504 4.9557 4.1877 3.7820 2.5676 3.7820 4.3214 1.7719
H22 3.1832 2.1725 3.9578 2.2042 3.0983 3.4683 2.6885 1.1040 4.0634 2.5517 4.5924 4.7889 2.3504 3.0048 4.1877 2.9880 4.3214 3.7357 2.5676 3.7357 1.7719
Maximum atom distance is 4.9557Å 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 109.370 C1 C4 C8 109.370
C1 C5 C7 109.370 C2 C6 C3 109.370
C2 C7 C5 109.370 C2 C8 C4 109.370
C3 C1 C4 108.918 C3 C1 C5 108.918
C4 C1 C5 108.918 C6 C2 C7 108.918
C6 C2 C8 108.918 C7 C2 C8 108.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.132 C1 C3 H12 109.182
C1 C4 H13 110.132 C1 C4 H14 109.182
C1 C5 H15 110.132 C1 C5 H17 69.697
C2 C6 H17 110.132 C2 C6 H18 109.182
C2 C7 H19 110.132 C2 C7 H20 109.182
C2 C8 H21 110.132 C2 C8 H22 109.182
C3 C1 H9 110.019 C3 C6 H17 110.685
C3 C6 H18 110.628 C4 C1 H9 110.019
C4 C8 H21 110.685 C4 C8 H22 110.628
C5 C1 H9 110.019 C5 C7 H19 110.685
C5 C7 H20 110.628 C6 C2 H10 110.019
C6 C3 H11 110.685 C6 C3 H12 110.628
C7 C2 H10 110.019 C7 C5 H15 110.685
C7 C5 H16 110.628 C8 C2 H10 110.019
C8 C4 H13 110.685 C8 C4 H14 110.628
H11 C3 H12 106.807 H13 C4 H14 106.807
H15 C5 H16 106.807 H17 C6 H18 106.807
H19 C7 H20 106.807 H21 C8 H22 106.807

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