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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

G3B3
This model chemistry uses a geometry from B3LYP/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 1.2995   1.2995 0.0000 0.0000
C2 0.0000 0.0000 -1.2995   -1.2995 0.0000 0.0000
C3 -0.0250 1.4514 0.7790   0.7790 1.4107 0.3422
C4 1.2695 -0.7040 0.7790   0.7790 -1.0017 1.0506
C5 -1.2444 -0.7474 0.7790   0.7790 -0.4090 -1.3928
C6 0.0250 1.4514 -0.7790   -0.7790 1.3981 0.3906
C7 -1.2695 -0.7040 -0.7790   -0.7790 -0.3607 -1.4061
C8 1.2444 -0.7474 -0.7790   -0.7790 -1.0373 1.0154
H9 0.0000 0.0000 2.3970   2.3970 0.0000 0.0000
H10 0.0000 0.0000 -2.3970   -2.3970 0.0000 0.0000
H11 0.8235 2.0087 1.1951   1.1951 1.7357 1.3039
H12 -0.9325 1.9533 1.1379   1.1379 2.1254 -0.4092
H13 1.3278 -1.7175 1.1951   1.1951 -1.9971 0.8512
H14 2.1579 -0.1691 1.1379   1.1379 -0.7083 2.0453
H15 -2.1513 -0.2911 1.1951   1.1951 0.2614 -2.1551
H16 -1.2254 -1.7842 1.1379   1.1379 -1.4171 -1.6361
H17 -0.8235 2.0087 -1.1951   -1.1951 2.1515 -0.2898
H18 0.9325 1.9533 -1.1379   -1.1379 1.6546 1.3954
H19 -1.3278 -1.7175 -1.1951   -1.1951 -1.3267 -1.7184
H20 -2.1579 -0.1691 -1.1379   -1.1379 0.3811 -2.1307
H21 2.1513 -0.2911 -1.1951   -1.1951 -0.8248 2.0081
H22 1.2254 -1.7842 -1.1379   -1.1379 -2.0358 0.7353
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 2.5991 1.5421 1.5421 1.5421 2.5353 2.5353 2.5353 1.0975 3.6966 2.1734 2.1705 2.1734 2.1705 2.1734 2.1705 3.3070 3.2598 3.3070 3.2598 3.3070 3.2598
C2 2.5991 2.5353 2.5353 2.5353 1.5421 1.5421 1.5421 3.6966 1.0975 3.3070 3.2598 3.3070 3.2598 3.3070 3.2598 2.1734 2.1705 2.1734 2.1705 2.1734 2.1705
C3 1.5421 2.5353 2.5143 2.5143 1.5589 2.9363 2.9789 2.1737 3.4921 1.0971 1.0974 3.4706 2.7422 2.7804 3.4697 2.2012 2.2008 3.9543 3.2939 3.4161 3.9633
C4 1.5421 2.5353 2.5143 2.5143 2.9363 2.9789 1.5589 2.1737 3.4921 2.7804 3.4697 1.0971 1.0974 3.4706 2.7422 3.9543 3.2939 3.4161 3.9633 2.2012 2.2008
C5 1.5421 2.5353 2.5143 2.5143 2.9789 1.5589 2.9363 2.1737 3.4921 3.4706 2.7422 2.7804 3.4697 1.0971 1.0974 3.4161 3.9633 2.2012 2.2008 3.9543 3.2939
C6 2.5353 1.5421 1.5589 2.9363 2.9789 2.5143 2.5143 3.4921 2.1737 2.2012 2.2008 3.9543 3.2939 3.4161 3.9633 1.0971 1.0974 3.4706 2.7422 2.7804 3.4697
C7 2.5353 1.5421 2.9363 2.9789 1.5589 2.5143 2.5143 3.4921 2.1737 3.9543 3.2939 3.4161 3.9633 2.2012 2.2008 2.7804 3.4697 1.0971 1.0974 3.4706 2.7422
C8 2.5353 1.5421 2.9789 1.5589 2.9363 2.5143 2.5143 3.4921 2.1737 3.4161 3.9633 2.2012 2.2008 3.9543 3.2939 3.4706 2.7422 2.7804 3.4697 1.0971 1.0974
H9 1.0975 3.6966 2.1737 2.1737 2.1737 3.4921 3.4921 3.4921 4.7941 2.4815 2.5041 2.4815 2.5041 2.4815 2.5041 4.1972 4.1450 4.1972 4.1450 4.1972 4.1450
H10 3.6966 1.0975 3.4921 3.4921 3.4921 2.1737 2.1737 2.1737 4.7941 4.1972 4.1450 4.1972 4.1450 4.1972 4.1450 2.4815 2.5041 2.4815 2.5041 2.4815 2.5041
H11 2.1734 3.3070 1.0971 2.7804 3.4706 2.2012 3.9543 3.4161 2.4815 4.1972 1.7578 3.7602 2.5547 3.7602 4.3113 2.9027 2.3362 4.9219 4.3674 3.5728 4.4711
H12 2.1705 3.2598 1.0974 3.4697 2.7422 2.2008 3.2939 3.9633 2.5041 4.1450 1.7578 4.3113 3.7490 2.5547 3.7490 2.3362 2.9424 4.3674 3.3445 4.4711 4.8791
H13 2.1734 3.3070 3.4706 1.0971 2.7804 3.9543 3.4161 2.2012 2.4815 4.1972 3.7602 4.3113 1.7578 3.7602 2.5547 4.9219 4.3674 3.5728 4.4711 2.9027 2.3362
H14 2.1705 3.2598 2.7422 1.0974 3.4697 3.2939 3.9633 2.2008 2.5041 4.1450 2.5547 3.7490 1.7578 4.3113 3.7490 4.3674 3.3445 4.4711 4.8791 2.3362 2.9424
H15 2.1734 3.3070 2.7804 3.4706 1.0971 3.4161 2.2012 3.9543 2.4815 4.1972 3.7602 2.5547 3.7602 4.3113 1.7578 3.5728 4.4711 2.9027 2.3362 4.9219 4.3674
H16 2.1705 3.2598 3.4697 2.7422 1.0974 3.9633 2.2008 3.2939 2.5041 4.1450 4.3113 3.7490 2.5547 3.7490 1.7578 4.4711 4.8791 2.3362 2.9424 4.3674 3.3445
H17 3.3070 2.1734 2.2012 3.9543 3.4161 1.0971 2.7804 3.4706 4.1972 2.4815 2.9027 2.3362 4.9219 4.3674 3.5728 4.4711 1.7578 3.7602 2.5547 3.7602 4.3113
H18 3.2598 2.1705 2.2008 3.2939 3.9633 1.0974 3.4697 2.7422 4.1450 2.5041 2.3362 2.9424 4.3674 3.3445 4.4711 4.8791 1.7578 4.3113 3.7490 2.5547 3.7490
H19 3.3070 2.1734 3.9543 3.4161 2.2012 3.4706 1.0971 2.7804 4.1972 2.4815 4.9219 4.3674 3.5728 4.4711 2.9027 2.3362 3.7602 4.3113 1.7578 3.7602 2.5547
H20 3.2598 2.1705 3.2939 3.9633 2.2008 2.7422 1.0974 3.4697 4.1450 2.5041 4.3674 3.3445 4.4711 4.8791 2.3362 2.9424 2.5547 3.7490 1.7578 4.3113 3.7490
H21 3.3070 2.1734 3.4161 2.2012 3.9543 2.7804 3.4706 1.0971 4.1972 2.4815 3.5728 4.4711 2.9027 2.3362 4.9219 4.3674 3.7602 2.5547 3.7602 4.3113 1.7578
H22 3.2598 2.1705 3.9633 2.2008 3.2939 3.4697 2.7422 1.0974 4.1450 2.5041 4.4711 4.8791 2.3362 2.9424 4.3674 3.3445 4.3113 3.7490 2.5547 3.7490 1.7578
Maximum atom distance is 4.9219Å 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 109.276 C1 C4 C8 109.276
C1 C5 C7 109.276 C2 C6 C3 109.276
C2 C7 C5 109.276 C2 C8 C4 109.276
C3 C1 C4 108.913 C3 C1 C5 108.913
C4 C1 C5 108.913 C6 C2 C7 108.913
C6 C2 C8 108.913 C7 C2 C8 108.913
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.261 C1 C3 H12 109.480
C1 C4 H13 109.261 C1 C4 H14 109.480
C1 C5 H15 109.261 C1 C5 H17 69.980
C2 C6 H17 109.261 C2 C6 H18 109.480
C2 C7 H19 109.261 C2 C7 H20 109.480
C2 C8 H21 109.261 C2 C8 H22 109.480
C3 C1 H9 110.024 C3 C6 H17 105.103
C3 C6 H18 119.114 C4 C1 H9 110.024
C4 C8 H21 105.103 C4 C8 H22 119.114
C5 C1 H9 110.024 C5 C7 H19 105.103
C5 C7 H20 119.114 C6 C2 H10 110.024
C6 C3 H11 105.103 C6 C3 H12 119.114
C7 C2 H10 110.024 C7 C5 H15 105.103
C7 C5 H16 119.114 C8 C2 H10 110.024
C8 C4 H13 105.103 C8 C4 H14 119.114
H11 C3 H12 104.094 H13 C4 H14 104.094
H15 C5 H16 104.094 H17 C6 H18 104.094
H19 C7 H20 104.094 H21 C8 H22 104.094

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