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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

MP2/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3085   1.3085 0.0000 0.0000
C2 0.0000 0.0000 -1.3085   -1.3085 0.0000 -0.0000
C3 -0.1174 1.4538 0.7765   0.7765 1.4538 -0.1174
C4 1.3177 -0.6253 0.7765   0.7765 -0.6253 1.3177
C5 -1.2003 -0.8285 0.7765   0.7765 -0.8285 -1.2003
C6 0.1174 1.4538 -0.7765   -0.7765 1.4538 0.1174
C7 -1.3177 -0.6253 -0.7765   -0.7765 -0.6253 -1.3177
C8 1.2003 -0.8285 -0.7765   -0.7765 -0.8285 1.2003
H9 0.0000 0.0000 2.4059   2.4059 0.0000 0.0000
H10 0.0000 0.0000 -2.4059   -2.4059 0.0000 -0.0000
H11 0.6200 2.0950 1.2753   1.2753 2.0950 0.6200
H12 -1.1157 1.8443 1.0133   1.0133 1.8443 -1.1157
H13 1.5043 -1.5845 1.2753   1.2753 -1.5845 1.5043
H14 2.1551 0.0441 1.0133   1.0133 0.0441 2.1551
H15 -2.1243 -0.5105 1.2753   1.2753 -0.5105 -2.1243
H16 -1.0393 -1.8884 1.0133   1.0133 -1.8884 -1.0393
H17 -0.6200 2.0950 -1.2753   -1.2753 2.0950 -0.6200
H18 1.1157 1.8443 -1.0133   -1.0133 1.8443 1.1157
H19 -1.5043 -1.5845 -1.2753   -1.2753 -1.5845 -1.5043
H20 -2.1551 0.0441 -1.0133   -1.0133 0.0441 -2.1551
H21 2.1243 -0.5105 -1.2753   -1.2753 -0.5105 2.1243
H22 1.0393 -1.8884 -1.0133   -1.0133 -1.8884 1.0393
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 2.6171 1.5526 1.5526 1.5526 2.5445 2.5445 2.5445 1.0974 3.7144 2.1851 2.1757 2.1851 2.1757 2.1851 2.1757 3.3837 3.1682 3.3837 3.1682 3.3837 3.1682
C2 2.6171 2.5445 2.5445 2.5445 1.5526 1.5526 1.5526 3.7144 1.0974 3.3837 3.1682 3.3837 3.1682 3.3837 3.1682 2.1851 2.1757 2.1851 2.1757 2.1851 2.1757
C3 1.5526 2.5445 2.5262 2.5262 1.5705 2.8592 3.0589 2.1869 3.5007 1.0971 1.0979 3.4799 2.6846 2.8523 3.4751 2.2076 2.2082 3.9197 3.0566 3.6185 3.9638
C4 1.5526 2.5445 2.5262 2.5262 2.8592 3.0589 1.5705 2.1869 3.5007 2.8523 3.4751 1.0971 1.0979 3.4799 2.6846 3.9197 3.0566 3.6185 3.9638 2.2076 2.2082
C5 1.5526 2.5445 2.5262 2.5262 3.0589 1.5705 2.8592 2.1869 3.5007 3.4799 2.6846 2.8523 3.4751 1.0971 1.0979 3.6185 3.9638 2.2076 2.2082 3.9197 3.0566
C6 2.5445 1.5526 1.5705 2.8592 3.0589 2.5262 2.5262 3.5007 2.1869 2.2076 2.2082 3.9197 3.0566 3.6185 3.9638 1.0971 1.0979 3.4799 2.6846 2.8523 3.4751
C7 2.5445 1.5526 2.8592 3.0589 1.5705 2.5262 2.5262 3.5007 2.1869 3.9197 3.0566 3.6185 3.9638 2.2076 2.2082 2.8523 3.4751 1.0971 1.0979 3.4799 2.6846
C8 2.5445 1.5526 3.0589 1.5705 2.8592 2.5262 2.5262 3.5007 2.1869 3.6185 3.9638 2.2076 2.2082 3.9197 3.0566 3.4799 2.6846 2.8523 3.4751 1.0971 1.0979
H9 1.0974 3.7144 2.1869 2.1869 2.1869 3.5007 3.5007 3.5007 4.8118 2.4600 2.5662 2.4600 2.5662 2.4600 2.5662 4.2807 4.0420 4.2807 4.0420 4.2807 4.0420
H10 3.7144 1.0974 3.5007 3.5007 3.5007 2.1869 2.1869 2.1869 4.8118 4.2807 4.0420 4.2807 4.0420 4.2807 4.0420 2.4600 2.5662 2.4600 2.5662 2.4600 2.5662
H11 2.1851 3.3837 1.0971 2.8523 3.4799 2.2076 3.9197 3.6185 2.4600 4.2807 1.7733 3.7842 2.5751 3.7842 4.3232 2.8361 2.3551 4.9555 4.1407 3.9443 4.6132
H12 2.1757 3.1682 1.0979 3.4751 2.6846 2.2082 3.0566 3.9638 2.5662 4.0420 1.7733 4.3232 3.7335 2.5751 3.7335 2.3551 3.0144 4.1407 2.9031 4.6132 4.7629
H13 2.1851 3.3837 3.4799 1.0971 2.8523 3.9197 3.6185 2.2076 2.4600 4.2807 3.7842 4.3232 1.7733 3.7842 2.5751 4.9555 4.1407 3.9443 4.6132 2.8361 2.3551
H14 2.1757 3.1682 2.6846 1.0979 3.4751 3.0566 3.9638 2.2082 2.5662 4.0420 2.5751 3.7335 1.7733 4.3232 3.7335 4.1407 2.9031 4.6132 4.7629 2.3551 3.0144
H15 2.1851 3.3837 2.8523 3.4799 1.0971 3.6185 2.2076 3.9197 2.4600 4.2807 3.7842 2.5751 3.7842 4.3232 1.7733 3.9443 4.6132 2.8361 2.3551 4.9555 4.1407
H16 2.1757 3.1682 3.4751 2.6846 1.0979 3.9638 2.2082 3.0566 2.5662 4.0420 4.3232 3.7335 2.5751 3.7335 1.7733 4.6132 4.7629 2.3551 3.0144 4.1407 2.9031
H17 3.3837 2.1851 2.2076 3.9197 3.6185 1.0971 2.8523 3.4799 4.2807 2.4600 2.8361 2.3551 4.9555 4.1407 3.9443 4.6132 1.7733 3.7842 2.5751 3.7842 4.3232
H18 3.1682 2.1757 2.2082 3.0566 3.9638 1.0979 3.4751 2.6846 4.0420 2.5662 2.3551 3.0144 4.1407 2.9031 4.6132 4.7629 1.7733 4.3232 3.7335 2.5751 3.7335
H19 3.3837 2.1851 3.9197 3.6185 2.2076 3.4799 1.0971 2.8523 4.2807 2.4600 4.9555 4.1407 3.9443 4.6132 2.8361 2.3551 3.7842 4.3232 1.7733 3.7842 2.5751
H20 3.1682 2.1757 3.0566 3.9638 2.2082 2.6846 1.0979 3.4751 4.0420 2.5662 4.1407 2.9031 4.6132 4.7629 2.3551 3.0144 2.5751 3.7335 1.7733 4.3232 3.7335
H21 3.3837 2.1851 3.6185 2.2076 3.9197 2.8523 3.4799 1.0971 4.2807 2.4600 3.9443 4.6132 2.8361 2.3551 4.9555 4.1407 3.7842 2.5751 3.7842 4.3232 1.7733
H22 3.1682 2.1757 3.9638 2.2082 3.0566 3.4751 2.6846 1.0979 4.0420 2.5662 4.6132 4.7629 2.3551 3.0144 4.1407 2.9031 4.3232 3.7335 2.5751 3.7335 1.7733
Maximum atom distance is 4.9555Å 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 109.121 C1 C4 C8 109.121
C1 C5 C7 109.121 C2 C6 C3 109.121
C2 C7 C5 109.121 C2 C8 C4 109.121
C3 C1 C4 108.894 C3 C1 C5 108.894
C4 C1 C5 108.894 C6 C2 C7 108.894
C6 C2 C8 108.894 C7 C2 C8 108.894
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.915 C1 C3 H12 109.139
C1 C4 H13 109.915 C1 C4 H14 109.139
C1 C5 H15 109.915 C1 C5 H17 68.848
C2 C6 H17 109.915 C2 C6 H18 109.139
C2 C7 H19 109.915 C2 C7 H20 109.139
C2 C8 H21 109.915 C2 C8 H22 109.139
C3 C1 H9 110.042 C3 C6 H17 110.433
C3 C6 H18 110.440 C4 C1 H9 110.042
C4 C8 H21 110.433 C4 C8 H22 110.440
C5 C1 H9 110.042 C5 C7 H19 110.433
C5 C7 H20 110.440 C6 C2 H10 110.042
C6 C3 H11 110.433 C6 C3 H12 110.440
C7 C2 H10 110.042 C7 C5 H15 110.433
C7 C5 H16 110.440 C8 C2 H10 110.042
C8 C4 H13 110.433 C8 C4 H14 110.440
H11 C3 H12 107.772 H13 C4 H14 107.772
H15 C5 H16 107.772 H17 C6 H18 107.772
H19 C7 H20 107.772 H21 C8 H22 107.772

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