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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

MP2/CEP-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 1.3042   1.3042 0.0000 0.0000
C2 0.0000 0.0000 -1.3042   -1.3042 0.0000 -0.0000
C3 -0.1375 1.4475 0.7702   0.7702 -1.4475 0.1375
C4 1.3224 -0.6047 0.7702   0.7702 0.6047 -1.3224
C5 -1.1849 -0.8429 0.7702   0.7702 0.8429 1.1849
C6 0.1375 1.4475 -0.7702   -0.7702 -1.4475 -0.1375
C7 -1.3224 -0.6047 -0.7702   -0.7702 0.6047 1.3224
C8 1.1849 -0.8429 -0.7702   -0.7702 0.8429 -1.1849
H9 0.0000 0.0000 2.4120   2.4120 0.0000 0.0000
H10 0.0000 0.0000 -2.4120   -2.4120 0.0000 -0.0000
H11 0.5777 2.1120 1.2919   1.2919 -2.1120 -0.5777
H12 -1.1541 1.8277 0.9867   0.9867 -1.8277 1.1541
H13 1.5402 -1.5564 1.2919   1.2919 1.5564 -1.5402
H14 2.1599 0.0856 0.9867   0.9867 -0.0856 -2.1599
H15 -2.1179 -0.5557 1.2919   1.2918 0.5557 2.1179
H16 -1.0058 -1.9133 0.9867   0.9867 1.9133 1.0058
H17 -0.5777 2.1120 -1.2919   -1.2919 -2.1120 0.5777
H18 1.1541 1.8277 -0.9867   -0.9867 -1.8277 -1.1541
H19 -1.5402 -1.5564 -1.2919   -1.2919 1.5564 1.5402
H20 -2.1599 0.0856 -0.9867   -0.9867 -0.0856 2.1599
H21 2.1179 -0.5557 -1.2919   -1.2918 0.5557 -2.1179
H22 1.0058 -1.9133 -0.9867   -0.9867 1.9133 -1.0058
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 2.6085 1.5490 1.5490 1.5490 2.5333 2.5333 2.5333 1.1077 3.7162 2.1896 2.1848 2.1896 2.1848 2.1896 2.1848 3.3962 3.1497 3.3962 3.1497 3.3962 3.1497
C2 2.6085 2.5333 2.5333 2.5333 1.5490 1.5490 1.5490 3.7162 1.1077 3.3962 3.1497 3.3962 3.1497 3.3962 3.1497 2.1896 2.1848 2.1896 2.1848 2.1896 2.1848
C3 1.5490 2.5333 2.5185 2.5185 1.5647 2.8263 3.0606 2.1931 3.4986 1.1069 1.1067 3.4800 2.6795 2.8648 3.4780 2.2107 2.2134 3.9042 3.0052 3.6540 3.9609
C4 1.5490 2.5333 2.5185 2.5185 2.8263 3.0606 1.5647 2.1931 3.4986 2.8648 3.4780 1.1069 1.1067 3.4800 2.6795 3.9042 3.0052 3.6540 3.9609 2.2107 2.2134
C5 1.5490 2.5333 2.5185 2.5185 3.0606 1.5647 2.8263 2.1931 3.4986 3.4800 2.6795 2.8648 3.4780 1.1069 1.1067 3.6540 3.9609 2.2107 2.2134 3.9042 3.0052
C6 2.5333 1.5490 1.5647 2.8263 3.0606 2.5185 2.5185 3.4986 2.1931 2.2107 2.2134 3.9042 3.0052 3.6540 3.9609 1.1069 1.1067 3.4800 2.6795 2.8648 3.4780
C7 2.5333 1.5490 2.8263 3.0606 1.5647 2.5185 2.5185 3.4986 2.1931 3.9042 3.0052 3.6540 3.9609 2.2107 2.2134 2.8648 3.4780 1.1069 1.1067 3.4800 2.6795
C8 2.5333 1.5490 3.0606 1.5647 2.8263 2.5185 2.5185 3.4986 2.1931 3.6540 3.9609 2.2107 2.2134 3.9042 3.0052 3.4800 2.6795 2.8648 3.4780 1.1069 1.1067
H9 1.1077 3.7162 2.1931 2.1931 2.1931 3.4986 3.4986 3.4986 4.8239 2.4595 2.5892 2.4595 2.5892 2.4595 2.5892 4.3026 4.0278 4.3026 4.0278 4.3026 4.0278
H10 3.7162 1.1077 3.4986 3.4986 3.4986 2.1931 2.1931 2.1931 4.8239 4.3026 4.0278 4.3026 4.0278 4.3026 4.0278 2.4595 2.5892 2.4595 2.5892 2.4595 2.5892
H11 2.1896 3.3962 1.1069 2.8648 3.4800 2.2107 3.9042 3.6540 2.4595 4.3026 1.7814 3.7925 2.5889 3.7925 4.3364 2.8303 2.3674 4.9617 4.0979 4.0205 4.6452
H12 2.1848 3.1497 1.1067 3.4780 2.6795 2.2134 3.0052 3.9609 2.5892 4.0278 1.7814 4.3364 3.7440 2.5889 3.7440 2.3674 3.0367 4.0979 2.8179 4.6452 4.7492
H13 2.1896 3.3962 3.4800 1.1069 2.8648 3.9042 3.6540 2.2107 2.4595 4.3026 3.7925 4.3364 1.7814 3.7925 2.5889 4.9617 4.0979 4.0205 4.6452 2.8303 2.3674
H14 2.1848 3.1497 2.6795 1.1067 3.4780 3.0052 3.9609 2.2134 2.5892 4.0278 2.5889 3.7440 1.7814 4.3364 3.7440 4.0979 2.8179 4.6452 4.7492 2.3674 3.0367
H15 2.1896 3.3962 2.8648 3.4800 1.1069 3.6540 2.2107 3.9042 2.4595 4.3026 3.7925 2.5889 3.7925 4.3364 1.7814 4.0205 4.6452 2.8303 2.3674 4.9617 4.0979
H16 2.1848 3.1497 3.4780 2.6795 1.1067 3.9609 2.2134 3.0052 2.5892 4.0278 4.3364 3.7440 2.5889 3.7440 1.7814 4.6452 4.7492 2.3674 3.0367 4.0979 2.8179
H17 3.3962 2.1896 2.2107 3.9042 3.6540 1.1069 2.8648 3.4800 4.3026 2.4595 2.8303 2.3674 4.9617 4.0979 4.0205 4.6452 1.7814 3.7925 2.5889 3.7925 4.3364
H18 3.1497 2.1848 2.2134 3.0052 3.9609 1.1067 3.4780 2.6795 4.0278 2.5892 2.3674 3.0367 4.0979 2.8179 4.6452 4.7492 1.7814 4.3364 3.7440 2.5889 3.7440
H19 3.3962 2.1896 3.9042 3.6540 2.2107 3.4800 1.1069 2.8648 4.3026 2.4595 4.9617 4.0979 4.0205 4.6452 2.8303 2.3674 3.7925 4.3364 1.7814 3.7925 2.5889
H20 3.1497 2.1848 3.0052 3.9609 2.2134 2.6795 1.1067 3.4780 4.0278 2.5892 4.0979 2.8179 4.6452 4.7492 2.3674 3.0367 2.5889 3.7440 1.7814 4.3364 3.7440
H21 3.3962 2.1896 3.6540 2.2107 3.9042 2.8648 3.4800 1.1069 4.3026 2.4595 4.0205 4.6452 2.8303 2.3674 4.9617 4.0979 3.7925 2.5889 3.7925 4.3364 1.7814
H22 3.1497 2.1848 3.9609 2.2134 3.0052 3.4780 2.6795 1.1067 4.0278 2.5892 4.6452 4.7492 2.3674 3.0367 4.0979 2.8179 4.3364 3.7440 2.5889 3.7440 1.7814
Maximum atom distance is 4.9617Å 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 108.893 C1 C4 C8 108.893
C1 C5 C7 108.893 C2 C6 C3 108.893
C2 C7 C5 108.893 C2 C8 C4 108.893
C3 C1 C4 108.765 C3 C1 C5 108.765
C4 C1 C5 108.765 C6 C2 C7 108.765
C6 C2 C8 108.765 C7 C2 C8 108.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.944 C1 C3 H12 109.577
C1 C4 H13 109.944 C1 C4 H14 109.577
C1 C5 H15 109.944 C1 C5 H17 68.128
C2 C6 H17 109.944 C2 C6 H18 109.577
C2 C7 H19 109.944 C2 C7 H20 109.577
C2 C8 H21 109.944 C2 C8 H22 109.577
C3 C1 H9 110.168 C3 C6 H17 110.511
C3 C6 H18 110.735 C4 C1 H9 110.168
C4 C8 H21 110.512 C4 C8 H22 110.735
C5 C1 H9 110.168 C5 C7 H19 110.511
C5 C7 H20 110.735 C6 C2 H10 110.168
C6 C3 H11 110.511 C6 C3 H12 110.735
C7 C2 H10 110.168 C7 C5 H15 110.512
C7 C5 H16 110.735 C8 C2 H10 110.168
C8 C4 H13 110.511 C8 C4 H14 110.735
H11 C3 H12 107.166 H13 C4 H14 107.165
H15 C5 H16 107.166 H17 C6 H18 107.166
H19 C7 H20 107.165 H21 C8 H22 107.166

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