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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

B1B95/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2973   1.2973 0.0000 0.0000
C2 0.0000 0.0000 -1.2973   -1.2973 0.0000 0.0000
C3 -0.1635 1.4320 0.7583   0.7583 -0.7687 1.2192
C4 1.3219 -0.5744 0.7583   0.7583 1.4402 0.0561
C5 -1.1584 -0.8576 0.7583   0.7583 -0.6715 -1.2753
C6 0.1635 1.4320 -0.7583   -0.7583 -0.4741 1.3611
C7 -1.3219 -0.5744 -0.7583   -0.7583 -0.9417 -1.0911
C8 1.1584 -0.8576 -0.7583   -0.7583 1.4158 -0.2699
H9 0.0000 0.0000 2.3909   2.3909 0.0000 0.0000
H10 0.0000 0.0000 -2.3909   -2.3909 0.0000 0.0000
H11 0.5011 2.1176 1.2923   1.2923 -0.4674 2.1253
H12 -1.1936 1.7646 0.9267   0.9267 -1.8411 1.0718
H13 1.5834 -1.4928 1.2923   1.2923 2.0743 -0.6578
H14 2.1250 0.1514 0.9267   0.9267 1.8488 1.0585
H15 -2.0845 -0.6248 1.2923   1.2923 -1.6069 -1.4675
H16 -0.9314 -1.9160 0.9267   0.9267 -0.0077 -2.1304
H17 -0.5011 2.1176 -1.2923   -1.2923 -1.3704 1.6904
H18 1.1936 1.7646 -0.9267   -0.9267 0.3097 2.1078
H19 -1.5834 -1.4928 -1.2923   -1.2923 -0.7787 -2.0320
H20 -2.1250 0.1514 -0.9267   -0.9267 -1.9802 -0.7857
H21 2.0845 -0.6248 -1.2923   -1.2923 2.1491 0.3416
H22 0.9314 -1.9160 -0.9267   -0.9267 1.6705 -1.3221
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 2.5947 1.5388 1.5388 1.5388 2.5105 2.5105 2.5105 1.0936 3.6882 2.1761 2.1624 2.1761 2.1624 2.1761 2.1624 3.3825 3.0797 3.3825 3.0797 3.3825 3.0797
C2 2.5947 2.5105 2.5105 2.5105 1.5388 1.5388 1.5388 3.6882 1.0936 3.3825 3.0797 3.3825 3.0797 3.3825 3.0797 2.1761 2.1624 2.1761 2.1624 2.1761 2.1624
C3 1.5388 2.5105 2.4963 2.4963 1.5514 2.7690 3.0478 2.1778 3.4633 1.0941 1.0955 3.4483 2.6278 2.8646 3.4390 2.1883 2.1889 3.8438 2.8855 3.6727 3.9047
C4 1.5388 2.5105 2.4963 2.4963 2.7690 3.0478 1.5514 2.1778 3.4633 2.8646 3.4390 1.0941 1.0955 3.4483 2.6278 3.8438 2.8855 3.6727 3.9047 2.1883 2.1889
C5 1.5388 2.5105 2.4963 2.4963 3.0478 1.5514 2.7690 2.1778 3.4633 3.4483 2.6278 2.8646 3.4390 1.0941 1.0955 3.6727 3.9047 2.1883 2.1889 3.8438 2.8855
C6 2.5105 1.5388 1.5514 2.7690 3.0478 2.4963 2.4963 3.4633 2.1778 2.1883 2.1889 3.8438 2.8855 3.6727 3.9047 1.0941 1.0955 3.4483 2.6278 2.8646 3.4390
C7 2.5105 1.5388 2.7690 3.0478 1.5514 2.4963 2.4963 3.4633 2.1778 3.8438 2.8855 3.6727 3.9047 2.1883 2.1889 2.8646 3.4390 1.0941 1.0955 3.4483 2.6278
C8 2.5105 1.5388 3.0478 1.5514 2.7690 2.4963 2.4963 3.4633 2.1778 3.6727 3.9047 2.1883 2.1889 3.8438 2.8855 3.4483 2.6278 2.8646 3.4390 1.0941 1.0955
H9 1.0936 3.6882 2.1778 2.1778 2.1778 3.4633 3.4633 3.4633 4.7818 2.4377 2.5851 2.4377 2.5851 2.4377 2.5851 4.2780 3.9427 4.2780 3.9427 4.2780 3.9427
H10 3.6882 1.0936 3.4633 3.4633 3.4633 2.1778 2.1778 2.1778 4.7818 4.2780 3.9427 4.2780 3.9427 4.2780 3.9427 2.4377 2.5851 2.4377 2.5851 2.4377 2.5851
H11 2.1761 3.3825 1.0941 2.8646 3.4483 2.1883 3.8438 3.6727 2.4377 4.2780 1.7693 3.7692 2.5762 3.7692 4.2961 2.7721 2.3511 4.9051 3.9606 4.0876 4.6238
H12 2.1624 3.0797 1.0955 3.4390 2.6278 2.1889 2.8855 3.9047 2.5851 3.9427 1.7693 4.2961 3.6899 2.5762 3.6899 2.3511 3.0222 3.9606 2.6277 4.6238 4.6365
H13 2.1761 3.3825 3.4483 1.0941 2.8646 3.8438 3.6727 2.1883 2.4377 4.2780 3.7692 4.2961 1.7693 3.7692 2.5762 4.9051 3.9606 4.0876 4.6238 2.7721 2.3511
H14 2.1624 3.0797 2.6278 1.0955 3.4390 2.8855 3.9047 2.1889 2.5851 3.9427 2.5762 3.6899 1.7693 4.2961 3.6899 3.9606 2.6277 4.6238 4.6365 2.3511 3.0222
H15 2.1761 3.3825 2.8646 3.4483 1.0941 3.6727 2.1883 3.8438 2.4377 4.2780 3.7692 2.5762 3.7692 4.2961 1.7693 4.0876 4.6238 2.7721 2.3511 4.9051 3.9606
H16 2.1624 3.0797 3.4390 2.6278 1.0955 3.9047 2.1889 2.8855 2.5851 3.9427 4.2961 3.6899 2.5762 3.6899 1.7693 4.6238 4.6365 2.3511 3.0222 3.9606 2.6277
H17 3.3825 2.1761 2.1883 3.8438 3.6727 1.0941 2.8646 3.4483 4.2780 2.4377 2.7721 2.3511 4.9051 3.9606 4.0876 4.6238 1.7693 3.7692 2.5762 3.7692 4.2961
H18 3.0797 2.1624 2.1889 2.8855 3.9047 1.0955 3.4390 2.6278 3.9427 2.5851 2.3511 3.0222 3.9606 2.6277 4.6238 4.6365 1.7693 4.2961 3.6899 2.5762 3.6899
H19 3.3825 2.1761 3.8438 3.6727 2.1883 3.4483 1.0941 2.8646 4.2780 2.4377 4.9051 3.9606 4.0876 4.6238 2.7721 2.3511 3.7692 4.2961 1.7693 3.7692 2.5762
H20 3.0797 2.1624 2.8855 3.9047 2.1889 2.6278 1.0955 3.4390 3.9427 2.5851 3.9606 2.6277 4.6238 4.6365 2.3511 3.0222 2.5762 3.6899 1.7693 4.2961 3.6899
H21 3.3825 2.1761 3.6727 2.1883 3.8438 2.8646 3.4483 1.0941 4.2780 2.4377 4.0876 4.6238 2.7721 2.3511 4.9051 3.9606 3.7692 2.5762 3.7692 4.2961 1.7693
H22 3.0797 2.1624 3.9047 2.1889 2.8855 3.4390 2.6278 1.0955 3.9427 2.5851 4.6238 4.6365 2.3511 3.0222 3.9606 2.6277 4.2961 3.6899 2.5762 3.6899 1.7693
Maximum atom distance is 4.9051Å 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 108.667 C1 C4 C8 108.667
C1 C5 C7 108.667 C2 C6 C3 108.667
C2 C7 C5 108.667 C2 C8 C4 108.667
C3 C1 C4 108.416 C3 C1 C5 108.416
C4 C1 C5 108.416 C6 C2 C7 108.416
C6 C2 C8 108.416 C7 C2 C8 108.416
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.346 C1 C3 H12 109.184
C1 C4 H13 110.346 C1 C4 H14 109.184
C1 C5 H15 110.346 C1 C5 H17 67.009
C2 C6 H17 110.346 C2 C6 H18 109.184
C2 C7 H19 110.346 C2 C7 H20 109.184
C2 C8 H21 110.346 C2 C8 H22 109.184
C3 C1 H9 110.507 C3 C6 H17 110.432
C3 C6 H18 110.392 C4 C1 H9 110.507
C4 C8 H21 110.432 C4 C8 H22 110.392
C5 C1 H9 110.507 C5 C7 H19 110.432
C5 C7 H20 110.392 C6 C2 H10 110.507
C6 C3 H11 110.432 C6 C3 H12 110.392
C7 C2 H10 110.507 C7 C5 H15 110.432
C7 C5 H16 110.392 C8 C2 H10 110.507
C8 C4 H13 110.432 C8 C4 H14 110.392
H11 C3 H12 107.811 H13 C4 H14 107.811
H15 C5 H16 107.811 H17 C6 H18 107.811
H19 C7 H20 107.811 H21 C8 H22 107.811

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