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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

B2PLYP=FULL/cc-pVDZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2966   1.2966 0.0000 0.0000
C2 0.0000 0.0000 -1.2966   -1.2966 0.0000 0.0000
C3 -0.0398 1.4476 0.7766   0.7766 1.4313 0.2204
C4 1.2736 -0.6894 0.7766   0.7766 -0.9065 1.1293
C5 -1.2338 -0.7583 0.7766   0.7766 -0.5248 -1.3498
C6 0.0398 1.4476 -0.7766   -0.7766 1.4170 0.2987
C7 -1.2736 -0.6894 -0.7766   -0.7766 -0.4499 -1.3765
C8 1.2338 -0.7583 -0.7766   -0.7766 -0.9672 1.0779
H9 0.0000 0.0000 2.3985   2.3985 0.0000 0.0000
H10 0.0000 0.0000 -2.3985   -2.3985 0.0000 0.0000
H11 0.7940 2.0222 1.2111   1.2111 1.8470 1.1437
H12 -0.9677 1.9334 1.1204   1.1204 2.0756 -0.6054
H13 1.3542 -1.6987 1.2111   1.2111 -1.9140 1.0277
H14 2.1582 -0.1287 1.1204   1.1204 -0.5135 2.1002
H15 -2.1483 -0.3234 1.2111   1.2111 0.0670 -2.1714
H16 -1.1905 -1.8047 1.1204   1.1204 -1.5620 -1.4948
H17 -0.7940 2.0222 -1.2111   -1.2111 2.1318 -0.4186
H18 0.9677 1.9334 -1.1204   -1.1204 1.7286 1.2986
H19 -1.3542 -1.6987 -1.2111   -1.2111 -1.4284 -1.6369
H20 -2.1582 -0.1287 -1.1204   -1.1204 0.2604 -2.1463
H21 2.1483 -0.3234 -1.2111   -1.2111 -0.7034 2.0555
H22 1.1905 -1.8047 -1.1204   -1.1204 -1.9889 0.8477
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 2.5933 1.5387 1.5387 1.5387 2.5289 2.5289 2.5289 1.1019 3.6952 2.1742 2.1692 2.1742 2.1692 2.1742 2.1692 3.3178 3.2429 3.3178 3.2429 3.3178 3.2429
C2 2.5933 2.5289 2.5289 2.5289 1.5387 1.5387 1.5387 3.6952 1.1019 3.3178 3.2429 3.3178 3.2429 3.3178 3.2429 2.1742 2.1692 2.1742 2.1692 2.1742 2.1692
C3 1.5387 2.5289 2.5083 2.5083 1.5552 2.9157 2.9833 2.1744 3.4898 1.1019 1.1023 3.4687 2.7265 2.7877 3.4670 2.2022 2.2021 3.9469 3.2513 3.4460 3.9610
C4 1.5387 2.5289 2.5083 2.5083 2.9157 2.9833 1.5552 2.1744 3.4898 2.7877 3.4670 1.1019 1.1023 3.4687 2.7265 3.9469 3.2513 3.4460 3.9610 2.2022 2.2021
C5 1.5387 2.5289 2.5083 2.5083 2.9833 1.5552 2.9157 2.1744 3.4898 3.4687 2.7265 2.7877 3.4670 1.1019 1.1023 3.4460 3.9610 2.2022 2.2021 3.9469 3.2513
C6 2.5289 1.5387 1.5552 2.9157 2.9833 2.5083 2.5083 3.4898 2.1744 2.2022 2.2021 3.9469 3.2513 3.4460 3.9610 1.1019 1.1023 3.4687 2.7265 2.7877 3.4670
C7 2.5289 1.5387 2.9157 2.9833 1.5552 2.5083 2.5083 3.4898 2.1744 3.9469 3.2513 3.4460 3.9610 2.2022 2.2021 2.7877 3.4670 1.1019 1.1023 3.4687 2.7265
C8 2.5289 1.5387 2.9833 1.5552 2.9157 2.5083 2.5083 3.4898 2.1744 3.4460 3.9610 2.2022 2.2021 3.9469 3.2513 3.4687 2.7265 2.7877 3.4670 1.1019 1.1023
H9 1.1019 3.6952 2.1744 2.1744 2.1744 3.4898 3.4898 3.4898 4.7971 2.4758 2.5116 2.4758 2.5116 2.4758 2.5116 4.2129 4.1300 4.2129 4.1300 4.2129 4.1300
H10 3.6952 1.1019 3.4898 3.4898 3.4898 2.1744 2.1744 2.1744 4.7971 4.2129 4.1300 4.2129 4.1300 4.2129 4.1300 2.4758 2.5116 2.4758 2.5116 2.4758 2.5116
H11 2.1742 3.3178 1.1019 2.7877 3.4687 2.2022 3.9469 3.4460 2.4758 4.2129 1.7663 3.7628 2.5486 3.7628 4.3118 2.8963 2.3396 4.9322 4.3333 3.6335 4.4986
H12 2.1692 3.2429 1.1023 3.4670 2.7265 2.2021 3.2513 3.9610 2.5116 4.1300 1.7663 4.3118 3.7447 2.5486 3.7447 2.3396 2.9609 4.3333 3.2696 4.4986 4.8634
H13 2.1742 3.3178 3.4687 1.1019 2.7877 3.9469 3.4460 2.2022 2.4758 4.2129 3.7628 4.3118 1.7663 3.7628 2.5486 4.9322 4.3333 3.6335 4.4986 2.8963 2.3396
H14 2.1692 3.2429 2.7265 1.1023 3.4670 3.2513 3.9610 2.2021 2.5116 4.1300 2.5486 3.7447 1.7663 4.3118 3.7447 4.3333 3.2696 4.4986 4.8634 2.3396 2.9609
H15 2.1742 3.3178 2.7877 3.4687 1.1019 3.4460 2.2022 3.9469 2.4758 4.2129 3.7628 2.5486 3.7628 4.3118 1.7663 3.6335 4.4986 2.8963 2.3396 4.9322 4.3333
H16 2.1692 3.2429 3.4670 2.7265 1.1023 3.9610 2.2021 3.2513 2.5116 4.1300 4.3118 3.7447 2.5486 3.7447 1.7663 4.4986 4.8634 2.3396 2.9609 4.3333 3.2696
H17 3.3178 2.1742 2.2022 3.9469 3.4460 1.1019 2.7877 3.4687 4.2129 2.4758 2.8963 2.3396 4.9322 4.3333 3.6335 4.4986 1.7663 3.7628 2.5486 3.7628 4.3118
H18 3.2429 2.1692 2.2021 3.2513 3.9610 1.1023 3.4670 2.7265 4.1300 2.5116 2.3396 2.9609 4.3333 3.2696 4.4986 4.8634 1.7663 4.3118 3.7447 2.5486 3.7447
H19 3.3178 2.1742 3.9469 3.4460 2.2022 3.4687 1.1019 2.7877 4.2129 2.4758 4.9322 4.3333 3.6335 4.4986 2.8963 2.3396 3.7628 4.3118 1.7663 3.7628 2.5486
H20 3.2429 2.1692 3.2513 3.9610 2.2021 2.7265 1.1023 3.4670 4.1300 2.5116 4.3333 3.2696 4.4986 4.8634 2.3396 2.9609 2.5486 3.7447 1.7663 4.3118 3.7447
H21 3.3178 2.1742 3.4460 2.2022 3.9469 2.7877 3.4687 1.1019 4.2129 2.4758 3.6335 4.4986 2.8963 2.3396 4.9322 4.3333 3.7628 2.5486 3.7628 4.3118 1.7663
H22 3.2429 2.1692 3.9610 2.2021 3.2513 3.4670 2.7265 1.1023 4.1300 2.5116 4.4986 4.8634 2.3396 2.9609 4.3333 3.2696 4.3118 3.7447 2.5486 3.7447 1.7663
Maximum atom distance is 4.9322Å 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 109.646 C1 C4 C8 109.646
C1 C5 C7 109.646 C2 C6 C3 109.646
C2 C7 C5 109.646 C2 C8 C4 109.646
C3 C1 C4 109.188 C3 C1 C5 109.188
C4 C1 C5 109.188 C6 C2 C7 109.188
C6 C2 C8 109.188 C7 C2 C8 109.188
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.739 C1 C3 H12 109.325
C1 C4 H13 109.739 C1 C4 H14 109.325
C1 C5 H15 109.739 C1 C5 H17 72.242
C2 C6 H17 109.739 C2 C6 H18 109.325
C2 C7 H19 109.739 C2 C7 H20 109.325
C2 C8 H21 109.739 C2 C8 H22 109.325
C3 C1 H9 109.753 C3 C6 H17 110.798
C3 C6 H18 110.765 C4 C1 H9 109.753
C4 C8 H21 110.798 C4 C8 H22 110.765
C5 C1 H9 109.753 C5 C7 H19 110.798
C5 C7 H20 110.765 C6 C2 H10 109.753
C6 C3 H11 110.798 C6 C3 H12 110.765
C7 C2 H10 109.753 C7 C5 H15 110.798
C7 C5 H16 110.765 C8 C2 H10 109.753
C8 C4 H13 110.798 C8 C4 H14 110.765
H11 C3 H12 106.513 H13 C4 H14 106.513
H15 C5 H16 106.513 H17 C6 H18 106.513
H19 C7 H20 106.513 H21 C8 H22 106.513

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