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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

mPW1PW91/6-31G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2919   1.2919 0.0000 0.0000
C2 0.0000 0.0000 -1.2919   -1.2919 0.0000 0.0000
C3 -0.0423 1.4427 0.7734   0.7734 -0.7826 1.2127
C4 1.2705 -0.6847 0.7734   0.7734 1.4415 0.0714
C5 -1.2282 -0.7579 0.7734   0.7734 -0.6589 -1.2841
C6 0.0423 1.4427 -0.7734   -0.7734 -0.7103 1.2564
C7 -1.2705 -0.6847 -0.7734   -0.7734 -0.7329 -1.2433
C8 1.2282 -0.7579 -0.7734   -0.7734 1.4432 -0.0131
H9 0.0000 0.0000 2.3871   2.3871 0.0000 0.0000
H10 0.0000 0.0000 -2.3871   -2.3871 0.0000 0.0000
H11 0.7825 2.0169 1.2078   1.2078 -0.3740 2.1308
H12 -0.9665 1.9236 1.1115   1.1115 -1.8224 1.1460
H13 1.3555 -1.6861 1.2078   1.2078 2.0323 -0.7415
H14 2.1492 -0.1248 1.1115   1.1115 1.9037 1.0052
H15 -2.1379 -0.3308 1.2078   1.2078 -1.6583 -1.3893
H16 -1.1827 -1.7988 1.1115   1.1115 -0.0813 -2.1512
H17 -0.7825 2.0169 -1.2078   -1.2078 -1.7132 1.3211
H18 0.9665 1.9236 -1.1115   -1.1115 -0.1683 2.1462
H19 -1.3555 -1.6861 -1.2078   -1.2078 -0.2875 -2.1442
H20 -2.1492 -0.1248 -1.1115   -1.1115 -1.7745 -1.2188
H21 2.1379 -0.3308 -1.2078   -1.2078 2.0007 0.8231
H22 1.1827 -1.7988 -1.1115   -1.1115 1.9428 -0.9274
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 2.5838 1.5336 1.5336 1.5336 2.5197 2.5197 2.5197 1.0952 3.6790 2.1650 2.1603 2.1650 2.1603 2.1650 2.1603 3.3059 3.2265 3.3059 3.2265 3.3059 3.2265
C2 2.5838 2.5197 2.5197 2.5197 1.5336 1.5336 1.5336 3.6790 1.0952 3.3059 3.2265 3.3059 3.2265 3.3059 3.2265 2.1650 2.1603 2.1650 2.1603 2.1650 2.1603
C3 1.5336 2.5197 2.4998 2.4998 1.5492 2.9030 2.9748 2.1649 3.4745 1.0948 1.0953 3.4542 2.7154 2.7795 3.4528 2.1916 2.1913 3.9292 3.2325 3.4386 3.9447
C4 1.5336 2.5197 2.4998 2.4998 2.9030 2.9748 1.5492 2.1649 3.4745 2.7795 3.4528 1.0948 1.0953 3.4542 2.7154 3.9292 3.2325 3.4386 3.9447 2.1916 2.1913
C5 1.5336 2.5197 2.4998 2.4998 2.9748 1.5492 2.9030 2.1649 3.4745 3.4542 2.7154 2.7795 3.4528 1.0948 1.0953 3.4386 3.9447 2.1916 2.1913 3.9292 3.2325
C6 2.5197 1.5336 1.5492 2.9030 2.9748 2.4998 2.4998 3.4745 2.1649 2.1916 2.1913 3.9292 3.2325 3.4386 3.9447 1.0948 1.0953 3.4542 2.7154 2.7795 3.4528
C7 2.5197 1.5336 2.9030 2.9748 1.5492 2.4998 2.4998 3.4745 2.1649 3.9292 3.2325 3.4386 3.9447 2.1916 2.1913 2.7795 3.4528 1.0948 1.0953 3.4542 2.7154
C8 2.5197 1.5336 2.9748 1.5492 2.9030 2.4998 2.4998 3.4745 2.1649 3.4386 3.9447 2.1916 2.1913 3.9292 3.2325 3.4542 2.7154 2.7795 3.4528 1.0948 1.0953
H9 1.0952 3.6790 2.1649 2.1649 2.1649 3.4745 3.4745 3.4745 4.7742 2.4639 2.5023 2.4639 2.5023 2.4639 2.5023 4.1957 4.1078 4.1957 4.1078 4.1957 4.1078
H10 3.6790 1.0952 3.4745 3.4745 3.4745 2.1649 2.1649 2.1649 4.7742 4.1957 4.1078 4.1957 4.1078 4.1957 4.1078 2.4639 2.5023 2.4639 2.5023 2.4639 2.5023
H11 2.1650 3.3059 1.0948 2.7795 3.4542 2.1916 3.9292 3.4386 2.4639 4.1957 1.7541 3.7471 2.5425 3.7471 4.2931 2.8782 2.3284 4.9110 4.3082 3.6310 4.4832
H12 2.1603 3.2265 1.0953 3.4528 2.7154 2.1913 3.2325 3.9447 2.5023 4.1078 1.7541 4.2931 3.7287 2.5425 3.7287 2.3284 2.9458 4.3082 3.2460 4.4832 4.8391
H13 2.1650 3.3059 3.4542 1.0948 2.7795 3.9292 3.4386 2.1916 2.4639 4.1957 3.7471 4.2931 1.7541 3.7471 2.5425 4.9110 4.3082 3.6310 4.4832 2.8782 2.3284
H14 2.1603 3.2265 2.7154 1.0953 3.4528 3.2325 3.9447 2.1913 2.5023 4.1078 2.5425 3.7287 1.7541 4.2931 3.7287 4.3082 3.2460 4.4832 4.8391 2.3284 2.9458
H15 2.1650 3.3059 2.7795 3.4542 1.0948 3.4386 2.1916 3.9292 2.4639 4.1957 3.7471 2.5425 3.7471 4.2931 1.7541 3.6310 4.4832 2.8782 2.3284 4.9110 4.3082
H16 2.1603 3.2265 3.4528 2.7154 1.0953 3.9447 2.1913 3.2325 2.5023 4.1078 4.2931 3.7287 2.5425 3.7287 1.7541 4.4832 4.8391 2.3284 2.9458 4.3082 3.2460
H17 3.3059 2.1650 2.1916 3.9292 3.4386 1.0948 2.7795 3.4542 4.1957 2.4639 2.8782 2.3284 4.9110 4.3082 3.6310 4.4832 1.7541 3.7471 2.5425 3.7471 4.2931
H18 3.2265 2.1603 2.1913 3.2325 3.9447 1.0953 3.4528 2.7154 4.1078 2.5023 2.3284 2.9458 4.3082 3.2460 4.4832 4.8391 1.7541 4.2931 3.7287 2.5425 3.7287
H19 3.3059 2.1650 3.9292 3.4386 2.1916 3.4542 1.0948 2.7795 4.1957 2.4639 4.9110 4.3082 3.6310 4.4832 2.8782 2.3284 3.7471 4.2931 1.7541 3.7471 2.5425
H20 3.2265 2.1603 3.2325 3.9447 2.1913 2.7154 1.0953 3.4528 4.1078 2.5023 4.3082 3.2460 4.4832 4.8391 2.3284 2.9458 2.5425 3.7287 1.7541 4.2931 3.7287
H21 3.3059 2.1650 3.4386 2.1916 3.9292 2.7795 3.4542 1.0948 4.1957 2.4639 3.6310 4.4832 2.8782 2.3284 4.9110 4.3082 3.7471 2.5425 3.7471 4.2931 1.7541
H22 3.2265 2.1603 3.9447 2.1913 3.2325 3.4528 2.7154 1.0953 4.1078 2.5023 4.4832 4.8391 2.3284 2.9458 4.3082 3.2460 4.2931 3.7287 2.5425 3.7287 1.7541
Maximum atom distance is 4.9110Å 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 109.638 C1 C4 C8 109.638
C1 C5 C7 109.638 C2 C6 C3 109.638
C2 C7 C5 109.638 C2 C8 C4 109.638
C3 C1 C4 109.181 C3 C1 C5 109.181
C4 C1 C5 109.181 C6 C2 C7 109.181
C6 C2 C8 109.181 C7 C2 C8 109.181
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.786 C1 C3 H12 109.390
C1 C4 H13 109.786 C1 C4 H14 109.390
C1 C5 H15 109.786 C1 C5 H17 72.070
C2 C6 H17 109.786 C2 C6 H18 109.390
C2 C7 H19 109.786 C2 C7 H20 109.390
C2 C8 H21 109.786 C2 C8 H22 109.390
C3 C1 H9 109.760 C3 C6 H17 110.797
C3 C6 H18 110.743 C4 C1 H9 109.760
C4 C8 H21 110.797 C4 C8 H22 110.743
C5 C1 H9 109.760 C5 C7 H19 110.797
C5 C7 H20 110.743 C6 C2 H10 109.760
C6 C3 H11 110.797 C6 C3 H12 110.743
C7 C2 H10 109.760 C7 C5 H15 110.797
C7 C5 H16 110.743 C8 C2 H10 109.760
C8 C4 H13 110.797 C8 C4 H14 110.743
H11 C3 H12 106.431 H13 C4 H14 106.431
H15 C5 H16 106.431 H17 C6 H18 106.431
H19 C7 H20 106.431 H21 C8 H22 106.431

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