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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1 D3

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

B1B95/6-31G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2870   1.2870 0.0000 0.0000
C2 0.0000 0.0000 -1.2870   -1.2870 0.0000 0.0000
C3 -0.1064 1.4305 0.7645   0.7645 1.4305 -0.1064
C4 1.2921 -0.6232 0.7645   0.7645 -0.6232 1.2921
C5 -1.1857 -0.8074 0.7645   0.7645 -0.8074 -1.1857
C6 0.1064 1.4305 -0.7645   -0.7645 1.4305 0.1064
C7 -1.2921 -0.6232 -0.7645   -0.7645 -0.6232 -1.2921
C8 1.1857 -0.8074 -0.7645   -0.7645 -0.8074 1.1857
H9 0.0000 0.0000 2.3947   2.3947 0.0000 0.0000
H10 0.0000 0.0000 -2.3947   -2.3947 0.0000 0.0000
H11 0.7340 2.0301 1.1700   1.1700 2.0301 0.7340
H12 -1.0423 1.9287 1.2009   1.2009 1.9287 -1.0423
H13 1.3912 -1.6507 1.1700   1.1700 -1.6507 1.3912
H14 2.1915 -0.0617 1.2009   1.2009 -0.0617 2.1915
H15 -2.1251 -0.3794 1.1700   1.1700 -0.3794 -2.1251
H16 -1.1492 -1.8670 1.2009   1.2009 -1.8670 -1.1492
H17 -0.7340 2.0301 -1.1700   -1.1700 2.0301 -0.7340
H18 1.0423 1.9287 -1.2009   -1.2009 1.9287 1.0423
H19 -1.3912 -1.6507 -1.1700   -1.1700 -1.6507 -1.3912
H20 -2.1915 -0.0617 -1.2009   -1.2009 -0.0617 -2.1915
H21 2.1251 -0.3794 -1.1700   -1.1700 -0.3794 2.1251
H22 1.1492 -1.8670 -1.2009   -1.2009 -1.8670 1.1492
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 2.5740 1.5267 1.5267 1.5267 2.5033 2.5033 2.5033 1.1077 3.6817 2.1619 2.1940 2.1619 2.1940 2.1619 2.1940 3.2706 3.3160 3.2706 3.3160 3.2706 3.3160
C2 2.5740 2.5033 2.5033 2.5033 1.5267 1.5267 1.5267 3.6817 1.1077 3.2706 3.3160 3.2706 3.3160 3.2706 3.3160 2.1619 2.1940 2.1619 2.1940 2.1619 2.1940
C3 1.5267 2.5033 2.4846 2.4846 1.5437 2.8216 3.0026 2.1715 3.4696 1.1091 1.1466 3.4498 2.7744 2.7415 3.4860 2.1203 2.3303 3.8584 3.2307 3.4638 4.0390
C4 1.5267 2.5033 2.4846 2.4846 2.8216 3.0026 1.5437 2.1715 3.4696 2.7415 3.4860 1.1091 1.1466 3.4498 2.7744 3.8584 3.2307 3.4638 4.0390 2.1203 2.3303
C5 1.5267 2.5033 2.4846 2.4846 3.0026 1.5437 2.8216 2.1715 3.4696 3.4498 2.7744 2.7415 3.4860 1.1091 1.1466 3.4638 4.0390 2.1203 2.3303 3.8584 3.2307
C6 2.5033 1.5267 1.5437 2.8216 3.0026 2.4846 2.4846 3.4696 2.1715 2.1203 2.3303 3.8584 3.2307 3.4638 4.0390 1.1091 1.1466 3.4498 2.7744 2.7415 3.4860
C7 2.5033 1.5267 2.8216 3.0026 1.5437 2.4846 2.4846 3.4696 2.1715 3.8584 3.2307 3.4638 4.0390 2.1203 2.3303 2.7415 3.4860 1.1091 1.1466 3.4498 2.7744
C8 2.5033 1.5267 3.0026 1.5437 2.8216 2.4846 2.4846 3.4696 2.1715 3.4638 4.0390 2.1203 2.3303 3.8584 3.2307 3.4498 2.7744 2.7415 3.4860 1.1091 1.1466
H9 1.1077 3.6817 2.1715 2.1715 2.1715 3.4696 3.4696 3.4696 4.7894 2.4820 2.4963 2.4820 2.4963 2.4820 2.4963 4.1674 4.2113 4.1674 4.2113 4.1674 4.2113
H10 3.6817 1.1077 3.4696 3.4696 3.4696 2.1715 2.1715 2.1715 4.7894 4.1674 4.2113 4.1674 4.2113 4.1674 4.2113 2.4820 2.4963 2.4820 2.4963 2.4820 2.4963
H11 2.1619 3.2706 1.1091 2.7415 3.4498 2.1203 3.8584 3.4638 2.4820 4.1674 1.7794 3.7391 2.5497 3.7391 4.3284 2.7623 2.3930 4.8518 4.3076 3.6355 4.5805
H12 2.1940 3.3160 1.1466 3.4860 2.7744 2.3303 3.2307 4.0390 2.4963 4.2113 1.7794 4.3284 3.7972 2.5497 3.7972 2.3930 3.1803 4.3076 3.3243 4.5805 4.9979
H13 2.1619 3.2706 3.4498 1.1091 2.7415 3.8584 3.4638 2.1203 2.4820 4.1674 3.7391 4.3284 1.7795 3.7391 2.5497 4.8518 4.3076 3.6355 4.5805 2.7623 2.3930
H14 2.1940 3.3160 2.7744 1.1466 3.4860 3.2307 4.0390 2.3303 2.4963 4.2113 2.5497 3.7972 1.7795 4.3284 3.7972 4.3076 3.3243 4.5805 4.9979 2.3930 3.1803
H15 2.1619 3.2706 2.7415 3.4498 1.1091 3.4638 2.1203 3.8584 2.4820 4.1674 3.7391 2.5497 3.7391 4.3284 1.7794 3.6355 4.5805 2.7623 2.3930 4.8518 4.3076
H16 2.1940 3.3160 3.4860 2.7744 1.1466 4.0390 2.3303 3.2307 2.4963 4.2113 4.3284 3.7972 2.5497 3.7972 1.7794 4.5805 4.9979 2.3930 3.1803 4.3076 3.3243
H17 3.2706 2.1619 2.1203 3.8584 3.4638 1.1091 2.7415 3.4498 4.1674 2.4820 2.7623 2.3930 4.8518 4.3076 3.6355 4.5805 1.7794 3.7391 2.5497 3.7391 4.3284
H18 3.3160 2.1940 2.3303 3.2307 4.0390 1.1466 3.4860 2.7744 4.2113 2.4963 2.3930 3.1803 4.3076 3.3243 4.5805 4.9979 1.7794 4.3284 3.7972 2.5497 3.7972
H19 3.2706 2.1619 3.8584 3.4638 2.1203 3.4498 1.1091 2.7415 4.1674 2.4820 4.8518 4.3076 3.6355 4.5805 2.7623 2.3930 3.7391 4.3284 1.7795 3.7391 2.5497
H20 3.3160 2.1940 3.2307 4.0390 2.3303 2.7744 1.1466 3.4860 4.2113 2.4963 4.3076 3.3243 4.5805 4.9979 2.3930 3.1803 2.5497 3.7972 1.7795 4.3284 3.7972
H21 3.2706 2.1619 3.4638 2.1203 3.8584 2.7415 3.4498 1.1091 4.1674 2.4820 3.6355 4.5805 2.7623 2.3930 4.8518 4.3076 3.7391 2.5497 3.7391 4.3284 1.7794
H22 3.3160 2.1940 4.0390 2.3303 3.2307 3.4860 2.7744 1.1466 4.2113 2.4963 4.5805 4.9979 2.3930 3.1803 4.3076 3.3243 4.3284 3.7972 2.5497 3.7972 1.7794
Maximum atom distance is 4.9979Å between atoms H14 and H20.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.230 C1 C4 C8 109.230
C1 C5 C7 109.230 C2 C6 C3 109.230
C2 C7 C5 109.230 C2 C8 C4 109.230
C3 C1 C4 108.924 C3 C1 C5 108.924
C4 C1 C5 108.924 C6 C2 C7 108.924
C6 C2 C8 108.924 C7 C2 C8 108.924
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.188 C1 C3 H12 109.496
C1 C4 H13 109.188 C1 C4 H14 109.496
C1 C5 H15 109.188 C1 C5 H17 69.917
C2 C6 H17 109.188 C2 C6 H18 109.496
C2 C7 H19 109.188 C2 C7 H20 109.496
C2 C8 H21 109.188 C2 C8 H22 109.496
C3 C1 H9 110.013 C3 C6 H17 104.933
C3 C6 H18 119.306 C4 C1 H9 110.013
C4 C8 H21 104.933 C4 C8 H22 119.306
C5 C1 H9 110.013 C5 C7 H19 104.933
C5 C7 H20 119.306 C6 C2 H10 110.013
C6 C3 H11 104.933 C6 C3 H12 119.306
C7 C2 H10 110.013 C7 C5 H15 104.933
C7 C5 H16 119.306 C8 C2 H10 110.013
C8 C4 H13 104.933 C8 C4 H14 119.306
H11 C3 H12 104.150 H13 C4 H14 104.150
H15 C5 H16 104.150 H17 C6 H18 104.150
H19 C7 H20 104.150 H21 C8 H22 104.150

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