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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

B3PW91/cc-pVTZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2898   1.2898 0.0000 0.0000
C2 0.0000 0.0000 -1.2898   -1.2898 0.0000 0.0000
C3 -0.0389 1.4411 0.7729   0.7729 1.0646 0.9720
C4 1.2675 -0.6869 0.7729   0.7729 -1.3741 0.4360
C5 -1.2286 -0.7542 0.7729   0.7729 0.3095 -1.4080
C6 0.0389 1.4411 -0.7729   -0.7729 1.0107 1.0280
C7 -1.2675 -0.6869 -0.7729   -0.7729 0.3849 -1.3893
C8 1.2286 -0.7542 -0.7729   -0.7729 -1.3956 0.3613
H9 0.0000 0.0000 2.3828   2.3828 0.0000 0.0000
H10 0.0000 0.0000 -2.3828   -2.3828 0.0000 0.0000
H11 0.7886 2.0112 1.2025   1.2025 0.9009 1.9635
H12 -0.9579 1.9252 1.1139   1.1139 2.0510 0.6462
H13 1.3475 -1.6886 1.2025   1.2025 -2.1509 -0.2015
H14 2.1463 -0.1330 1.1139   1.1139 -1.5851 1.4531
H15 -2.1361 -0.3227 1.2025   1.2025 1.2500 -1.7620
H16 -1.1883 -1.7922 1.1139   1.1139 -0.4658 -2.0993
H17 -0.7886 2.0112 -1.2025   -1.2025 1.9954 0.8278
H18 0.9579 1.9252 -1.1139   -1.1139 0.7215 2.0257
H19 -1.3475 -1.6886 -1.2025   -1.2025 -0.2808 -2.1420
H20 -2.1463 -0.1330 -1.1139   -1.1139 1.3936 -1.6377
H21 2.1361 -0.3227 -1.2025   -1.2025 -1.7146 1.3142
H22 1.1883 -1.7922 -1.1139   -1.1139 -2.1151 -0.3880
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 2.5795 1.5315 1.5315 1.5315 2.5165 2.5165 2.5165 1.0931 3.6726 2.1621 2.1576 2.1621 2.1576 2.1621 2.1576 3.2982 3.2251 3.2982 3.2251 3.2982 3.2251
C2 2.5795 2.5165 2.5165 2.5165 1.5315 1.5315 1.5315 3.6726 1.0931 3.2982 3.2251 3.2982 3.2251 3.2982 3.2251 2.1621 2.1576 2.1621 2.1576 2.1621 2.1576
C3 1.5315 2.5165 2.4970 2.4970 1.5477 2.9029 2.9690 2.1611 3.4694 1.0929 1.0933 3.4498 2.7146 2.7738 3.4484 2.1884 2.1881 3.9255 3.2371 3.4268 3.9395
C4 1.5315 2.5165 2.4970 2.4970 2.9029 2.9690 1.5477 2.1611 3.4694 2.7738 3.4484 1.0929 1.0933 3.4498 2.7146 3.9255 3.2371 3.4268 3.9395 2.1884 2.1881
C5 1.5315 2.5165 2.4970 2.4970 2.9690 1.5477 2.9029 2.1611 3.4694 3.4498 2.7146 2.7738 3.4484 1.0929 1.0933 3.4268 3.9395 2.1884 2.1881 3.9255 3.2371
C6 2.5165 1.5315 1.5477 2.9029 2.9690 2.4970 2.4970 3.4694 2.1611 2.1884 2.1881 3.9255 3.2371 3.4268 3.9395 1.0929 1.0933 3.4498 2.7146 2.7738 3.4484
C7 2.5165 1.5315 2.9029 2.9690 1.5477 2.4970 2.4970 3.4694 2.1611 3.9255 3.2371 3.4268 3.9395 2.1884 2.1881 2.7738 3.4484 1.0929 1.0933 3.4498 2.7146
C8 2.5165 1.5315 2.9690 1.5477 2.9029 2.4970 2.4970 3.4694 2.1611 3.4268 3.9395 2.1884 2.1881 3.9255 3.2371 3.4498 2.7146 2.7738 3.4484 1.0929 1.0933
H9 1.0931 3.6726 2.1611 2.1611 2.1611 3.4694 3.4694 3.4694 4.7657 2.4618 2.4969 2.4618 2.4969 2.4618 2.4969 4.1859 4.1050 4.1859 4.1050 4.1859 4.1050
H10 3.6726 1.0931 3.4694 3.4694 3.4694 2.1611 2.1611 2.1611 4.7657 4.1859 4.1050 4.1859 4.1050 4.1859 4.1050 2.4618 2.4969 2.4618 2.4969 2.4618 2.4969
H11 2.1621 3.2982 1.0929 2.7738 3.4498 2.1884 3.9255 3.4268 2.4618 4.1859 1.7509 3.7418 2.5395 3.7418 4.2875 2.8760 2.3241 4.9026 4.3101 3.6120 4.4712
H12 2.1576 3.2251 1.0933 3.4484 2.7146 2.1881 3.2371 3.9395 2.4969 4.1050 1.7509 4.2875 3.7246 2.5395 3.7246 2.3241 2.9382 4.3101 3.2575 4.4712 4.8361
H13 2.1621 3.2982 3.4498 1.0929 2.7738 3.9255 3.4268 2.1884 2.4618 4.1859 3.7418 4.2875 1.7509 3.7418 2.5395 4.9026 4.3101 3.6120 4.4712 2.8760 2.3241
H14 2.1576 3.2251 2.7146 1.0933 3.4484 3.2371 3.9395 2.1881 2.4969 4.1050 2.5395 3.7246 1.7509 4.2875 3.7246 4.3101 3.2575 4.4712 4.8361 2.3241 2.9382
H15 2.1621 3.2982 2.7738 3.4498 1.0929 3.4268 2.1884 3.9255 2.4618 4.1859 3.7418 2.5395 3.7418 4.2875 1.7509 3.6120 4.4712 2.8760 2.3241 4.9026 4.3101
H16 2.1576 3.2251 3.4484 2.7146 1.0933 3.9395 2.1881 3.2371 2.4969 4.1050 4.2875 3.7246 2.5395 3.7246 1.7509 4.4712 4.8361 2.3241 2.9382 4.3101 3.2575
H17 3.2982 2.1621 2.1884 3.9255 3.4268 1.0929 2.7738 3.4498 4.1859 2.4618 2.8760 2.3241 4.9026 4.3101 3.6120 4.4712 1.7509 3.7418 2.5395 3.7418 4.2875
H18 3.2251 2.1576 2.1881 3.2371 3.9395 1.0933 3.4484 2.7146 4.1050 2.4969 2.3241 2.9382 4.3101 3.2575 4.4712 4.8361 1.7509 4.2875 3.7246 2.5395 3.7246
H19 3.2982 2.1621 3.9255 3.4268 2.1884 3.4498 1.0929 2.7738 4.1859 2.4618 4.9026 4.3101 3.6120 4.4712 2.8760 2.3241 3.7418 4.2875 1.7509 3.7418 2.5395
H20 3.2251 2.1576 3.2371 3.9395 2.1881 2.7146 1.0933 3.4484 4.1050 2.4969 4.3101 3.2575 4.4712 4.8361 2.3241 2.9382 2.5395 3.7246 1.7509 4.2875 3.7246
H21 3.2982 2.1621 3.4268 2.1884 3.9255 2.7738 3.4498 1.0929 4.1859 2.4618 3.6120 4.4712 2.8760 2.3241 4.9026 4.3101 3.7418 2.5395 3.7418 4.2875 1.7509
H22 3.2251 2.1576 3.9395 2.1881 3.2371 3.4484 2.7146 1.0933 4.1050 2.4969 4.4712 4.8361 2.3241 2.9382 4.3101 3.2575 4.2875 3.7246 2.5395 3.7246 1.7509
Maximum atom distance is 4.9026Å 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 109.622 C1 C4 C8 109.622
C1 C5 C7 109.622 C2 C6 C3 109.622
C2 C7 C5 109.622 C2 C8 C4 109.622
C3 C1 C4 109.216 C3 C1 C5 109.216
C4 C1 C5 109.216 C6 C2 C7 109.216
C6 C2 C8 109.216 C7 C2 C8 109.216
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.817 C1 C3 H12 109.436
C1 C4 H13 109.817 C1 C4 H14 109.437
C1 C5 H15 109.817 C1 C5 H17 72.190
C2 C6 H17 109.817 C2 C6 H18 109.436
C2 C7 H19 109.817 C2 C7 H20 109.437
C2 C8 H21 109.817 C2 C8 H22 109.436
C3 C1 H9 109.725 C3 C6 H17 110.768
C3 C6 H18 110.714 C4 C1 H9 109.725
C4 C8 H21 110.768 C4 C8 H22 110.714
C5 C1 H9 109.725 C5 C7 H19 110.768
C5 C7 H20 110.714 C6 C2 H10 109.725
C6 C3 H11 110.768 C6 C3 H12 110.714
C7 C2 H10 109.725 C7 C5 H15 110.768
C7 C5 H16 110.714 C8 C2 H10 109.725
C8 C4 H13 110.768 C8 C4 H14 110.714
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.