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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

MP2/6-31G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2918   -0.0000 1.2918 -0.0000
C2 0.0000 0.0000 -1.2918   0.0000 -1.2918 0.0000
C3 -0.1242 1.4338 0.7633   1.4338 0.7633 0.1242
C4 1.3038 -0.6093 0.7633   -0.6093 0.7633 -1.3038
C5 -1.1796 -0.8244 0.7633   -0.8244 0.7633 1.1796
C6 0.1242 1.4338 -0.7633   1.4338 -0.7633 -0.1242
C7 -1.3038 -0.6093 -0.7633   -0.6093 -0.7633 1.3038
C8 1.1796 -0.8244 -0.7633   -0.8244 -0.7633 -1.1796
H9 0.0000 0.0000 2.3846   -0.0000 2.3846 -0.0000
H10 0.0000 0.0000 -2.3846   0.0000 -2.3846 0.0000
H11 0.5872 2.0883 1.2714   2.0883 1.2714 -0.5872
H12 -1.1225 1.8163 0.9911   1.8163 0.9911 1.1225
H13 1.5149 -1.5527 1.2714   -1.5527 1.2714 -1.5149
H14 2.1342 0.0640 0.9911   0.0640 0.9911 -2.1342
H15 -2.1022 -0.5356 1.2714   -0.5356 1.2714 2.1022
H16 -1.0117 -1.8803 0.9911   -1.8803 0.9911 1.0117
H17 -0.5872 2.0883 -1.2714   2.0883 -1.2714 0.5872
H18 1.1225 1.8163 -0.9911   1.8163 -0.9911 -1.1225
H19 -1.5149 -1.5527 -1.2714   -1.5527 -1.2714 1.5149
H20 -2.1342 0.0640 -0.9911   0.0640 -0.9911 2.1342
H21 2.1022 -0.5356 -1.2714   -0.5356 -1.2714 -2.1022
H22 1.0117 -1.8803 -0.9911   -1.8803 -0.9911 -1.0117
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 2.5835 1.5331 1.5331 1.5331 2.5089 2.5089 2.5089 1.0929 3.6764 2.1694 2.1562 2.1694 2.1562 2.1694 2.1562 3.3579 3.1258 3.3579 3.1258 3.3579 3.1258
C2 2.5835 2.5089 2.5089 2.5089 1.5331 1.5331 1.5331 3.6764 1.0929 3.3579 3.1258 3.3579 3.1258 3.3579 3.1258 2.1694 2.1562 2.1694 2.1562 2.1694 2.1562
C3 1.5331 2.5089 2.4926 2.4926 1.5467 2.8100 3.0216 2.1679 3.4613 1.0921 1.0931 3.4444 2.6511 2.8371 3.4384 2.1870 2.1860 3.8721 2.9991 3.6021 3.9180
C4 1.5331 2.5089 2.4926 2.4926 2.8100 3.0216 1.5467 2.1679 3.4613 2.8371 3.4384 1.0921 1.0931 3.4444 2.6511 3.8721 2.9991 3.6021 3.9180 2.1870 2.1860
C5 1.5331 2.5089 2.4926 2.4926 3.0216 1.5467 2.8100 2.1679 3.4613 3.4444 2.6511 2.8371 3.4384 1.0921 1.0931 3.6021 3.9180 2.1870 2.1860 3.8721 2.9991
C6 2.5089 1.5331 1.5467 2.8100 3.0216 2.4926 2.4926 3.4613 2.1679 2.1870 2.1860 3.8721 2.9991 3.6021 3.9180 1.0921 1.0931 3.4444 2.6511 2.8371 3.4384
C7 2.5089 1.5331 2.8100 3.0216 1.5467 2.4926 2.4926 3.4613 2.1679 3.8721 2.9991 3.6021 3.9180 2.1870 2.1860 2.8371 3.4384 1.0921 1.0931 3.4444 2.6511
C8 2.5089 1.5331 3.0216 1.5467 2.8100 2.4926 2.4926 3.4613 2.1679 3.6021 3.9180 2.1870 2.1860 3.8721 2.9991 3.4444 2.6511 2.8371 3.4384 1.0921 1.0931
H9 1.0929 3.6764 2.1679 2.1679 2.1679 3.4613 3.4613 3.4613 4.7692 2.4383 2.5496 2.4383 2.5496 2.4383 2.5496 4.2511 3.9943 4.2511 3.9943 4.2511 3.9943
H10 3.6764 1.0929 3.4613 3.4613 3.4613 2.1679 2.1679 2.1679 4.7692 4.2511 3.9943 4.2511 3.9943 4.2511 3.9943 2.4383 2.5496 2.4383 2.5496 2.4383 2.5496
H11 2.1694 3.3579 1.0921 2.8371 3.4444 2.1870 3.8721 3.6021 2.4383 4.2511 1.7538 3.7574 2.5631 3.7574 4.2877 2.8008 2.3408 4.9134 4.0771 3.9554 4.5879
H12 2.1562 3.1258 1.0931 3.4384 2.6511 2.1860 2.9991 3.9180 2.5496 3.9943 1.7538 4.2877 3.6982 2.5631 3.6982 2.3408 2.9950 4.0771 2.8326 4.5879 4.7062
H13 2.1694 3.3579 3.4444 1.0921 2.8371 3.8721 3.6021 2.1870 2.4383 4.2511 3.7574 4.2877 1.7538 3.7574 2.5631 4.9134 4.0771 3.9554 4.5879 2.8008 2.3408
H14 2.1562 3.1258 2.6511 1.0931 3.4384 2.9991 3.9180 2.1860 2.5496 3.9943 2.5631 3.6982 1.7538 4.2877 3.6982 4.0771 2.8326 4.5879 4.7062 2.3408 2.9950
H15 2.1694 3.3579 2.8371 3.4444 1.0921 3.6021 2.1870 3.8721 2.4383 4.2511 3.7574 2.5631 3.7574 4.2877 1.7538 3.9554 4.5879 2.8008 2.3408 4.9134 4.0771
H16 2.1562 3.1258 3.4384 2.6511 1.0931 3.9180 2.1860 2.9991 2.5496 3.9943 4.2877 3.6982 2.5631 3.6982 1.7538 4.5879 4.7062 2.3408 2.9950 4.0771 2.8326
H17 3.3579 2.1694 2.1870 3.8721 3.6021 1.0921 2.8371 3.4444 4.2511 2.4383 2.8008 2.3408 4.9134 4.0771 3.9554 4.5879 1.7538 3.7574 2.5631 3.7574 4.2877
H18 3.1258 2.1562 2.1860 2.9991 3.9180 1.0931 3.4384 2.6511 3.9943 2.5496 2.3408 2.9950 4.0771 2.8326 4.5879 4.7062 1.7538 4.2877 3.6982 2.5631 3.6982
H19 3.3579 2.1694 3.8721 3.6021 2.1870 3.4444 1.0921 2.8371 4.2511 2.4383 4.9134 4.0771 3.9554 4.5879 2.8008 2.3408 3.7574 4.2877 1.7538 3.7574 2.5631
H20 3.1258 2.1562 2.9991 3.9180 2.1860 2.6511 1.0931 3.4384 3.9943 2.5496 4.0771 2.8326 4.5879 4.7062 2.3408 2.9950 2.5631 3.6982 1.7538 4.2877 3.6982
H21 3.3579 2.1694 3.6021 2.1870 3.8721 2.8371 3.4444 1.0921 4.2511 2.4383 3.9554 4.5879 2.8008 2.3408 4.9134 4.0771 3.7574 2.5631 3.7574 4.2877 1.7538
H22 3.1258 2.1562 3.9180 2.1860 2.9991 3.4384 2.6511 1.0931 3.9943 2.5496 4.5879 4.7062 2.3408 2.9950 4.0771 2.8326 4.2877 3.6982 2.5631 3.6982 1.7538
Maximum atom distance is 4.9134Å 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 109.099 C1 C4 C8 109.099
C1 C5 C7 109.099 C2 C6 C3 109.099
C2 C7 C5 109.099 C2 C8 C4 109.099
C3 C1 C4 108.771 C3 C1 C5 108.771
C4 C1 C5 108.771 C6 C2 C7 108.771
C6 C2 C8 108.771 C7 C2 C8 108.771
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.331 C1 C3 H12 109.232
C1 C4 H13 110.331 C1 C4 H14 109.232
C1 C5 H15 110.331 C1 C5 H17 68.489
C2 C6 H17 110.331 C2 C6 H18 109.232
C2 C7 H19 110.331 C2 C7 H20 109.232
C2 C8 H21 110.331 C2 C8 H22 109.232
C3 C1 H9 110.163 C3 C6 H17 110.765
C3 C6 H18 110.632 C4 C1 H9 110.163
C4 C8 H21 110.765 C4 C8 H22 110.632
C5 C1 H9 110.163 C5 C7 H19 110.765
C5 C7 H20 110.632 C6 C2 H10 110.163
C6 C3 H11 110.765 C6 C3 H12 110.632
C7 C2 H10 110.163 C7 C5 H15 110.765
C7 C5 H16 110.632 C8 C2 H10 110.163
C8 C4 H13 110.765 C8 C4 H14 110.632
H11 C3 H12 106.754 H13 C4 H14 106.754
H15 C5 H16 106.754 H17 C6 H18 106.754
H19 C7 H20 106.754 H21 C8 H22 106.754

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