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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

B3LYPultrafine/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 -0.0060 1.4515 0.7793   0.7793 -1.4515 0.0060
C4 1.2600 -0.7205 0.7793   0.7793 0.7205 -1.2600
C5 -1.2540 -0.7310 0.7793   0.7793 0.7310 1.2540
C6 0.0060 1.4515 -0.7793   -0.7793 -1.4515 -0.0060
C7 -1.2600 -0.7205 -0.7793   -0.7793 0.7205 1.2600
C8 1.2540 -0.7310 -0.7793   -0.7793 0.7310 -1.2540
H9 0.0000 0.0000 2.3963   2.3963 0.0000 0.0000
H10 0.0000 0.0000 -2.3963   -2.3963 0.0000 0.0000
H11 0.8649 1.9877 1.1741   1.1741 -1.9877 -0.8649
H12 -0.8910 1.9745 1.1605   1.1605 -1.9745 0.8910
H13 1.2889 -1.7429 1.1741   1.1741 1.7429 -1.2889
H14 2.1555 -0.2156 1.1605   1.1605 0.2156 -2.1555
H15 -2.1539 -0.2448 1.1741   1.1741 0.2448 2.1539
H16 -1.2645 -1.7589 1.1605   1.1605 1.7589 1.2645
H17 -0.8649 1.9877 -1.1741   -1.1741 -1.9877 0.8649
H18 0.8910 1.9745 -1.1605   -1.1605 -1.9745 -0.8910
H19 -1.2889 -1.7429 -1.1741   -1.1741 1.7429 1.2889
H20 -2.1555 -0.2156 -1.1605   -1.1605 0.2156 2.1555
H21 2.1539 -0.2448 -1.1741   -1.1741 0.2448 -2.1539
H22 1.2645 -1.7589 -1.1605   -1.1605 1.7589 -1.2645
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 1.5419 1.5419 1.5419 2.5354 2.5354 2.5354 1.0967 3.6958 2.1714 2.1707 2.1714 2.1707 2.1714 2.1707 3.2890 3.2779 3.2890 3.2779 3.2890 3.2779
C2 2.5991 2.5354 2.5354 2.5354 1.5419 1.5419 1.5419 3.6958 1.0967 3.2890 3.2779 3.2890 3.2779 3.2890 3.2779 2.1714 2.1707 2.1714 2.1707 2.1714 2.1707
C3 1.5419 2.5354 2.5140 2.5140 1.5587 2.9529 2.9631 2.1729 3.4916 1.0963 1.0964 3.4694 2.7562 2.7652 3.4692 2.2002 2.2003 3.9580 3.3410 3.3702 3.9602
C4 1.5419 2.5354 2.5140 2.5140 2.9529 2.9631 1.5587 2.1729 3.4916 2.7652 3.4692 1.0963 1.0964 3.4694 2.7562 3.9580 3.3410 3.3702 3.9602 2.2002 2.2003
C5 1.5419 2.5354 2.5140 2.5140 2.9631 1.5587 2.9529 2.1729 3.4916 3.4694 2.7562 2.7652 3.4692 1.0963 1.0964 3.3702 3.9602 2.2002 2.2003 3.9580 3.3410
C6 2.5354 1.5419 1.5587 2.9529 2.9631 2.5140 2.5140 3.4916 2.1729 2.2002 2.2003 3.9580 3.3410 3.3702 3.9602 1.0963 1.0964 3.4694 2.7562 2.7652 3.4692
C7 2.5354 1.5419 2.9529 2.9631 1.5587 2.5140 2.5140 3.4916 2.1729 3.9580 3.3410 3.3702 3.9602 2.2002 2.2003 2.7652 3.4692 1.0963 1.0964 3.4694 2.7562
C8 2.5354 1.5419 2.9631 1.5587 2.9529 2.5140 2.5140 3.4916 2.1729 3.3702 3.9602 2.2002 2.2003 3.9580 3.3410 3.4694 2.7562 2.7652 3.4692 1.0963 1.0964
H9 1.0967 3.6958 2.1729 2.1729 2.1729 3.4916 3.4916 3.4916 4.7926 2.4885 2.4940 2.4885 2.4940 2.4885 2.4940 4.1769 4.1645 4.1769 4.1645 4.1769 4.1645
H10 3.6958 1.0967 3.4916 3.4916 3.4916 2.1729 2.1729 2.1729 4.7926 4.1769 4.1645 4.1769 4.1645 4.1769 4.1645 2.4885 2.4940 2.4885 2.4940 2.4885 2.4940
H11 2.1714 3.2890 1.0963 2.7652 3.4694 2.2002 3.9580 3.3702 2.4885 4.1769 1.7561 3.7546 2.5535 3.7546 4.3095 2.9166 2.3347 4.9061 4.4077 3.4870 4.4325
H12 2.1707 3.2779 1.0964 3.4692 2.7562 2.2003 3.3410 3.9602 2.4940 4.1645 1.7561 4.3095 3.7521 2.5535 3.7521 2.3347 2.9262 4.4077 3.4325 4.4325 4.8961
H13 2.1714 3.2890 3.4694 1.0963 2.7652 3.9580 3.3702 2.2002 2.4885 4.1769 3.7546 4.3095 1.7561 3.7546 2.5535 4.9061 4.4077 3.4870 4.4325 2.9166 2.3347
H14 2.1707 3.2779 2.7562 1.0964 3.4692 3.3410 3.9602 2.2003 2.4940 4.1645 2.5535 3.7521 1.7561 4.3095 3.7521 4.4077 3.4325 4.4325 4.8961 2.3347 2.9262
H15 2.1714 3.2890 2.7652 3.4694 1.0963 3.3702 2.2002 3.9580 2.4885 4.1769 3.7546 2.5535 3.7546 4.3095 1.7561 3.4870 4.4325 2.9166 2.3347 4.9061 4.4077
H16 2.1707 3.2779 3.4692 2.7562 1.0964 3.9602 2.2003 3.3410 2.4940 4.1645 4.3095 3.7521 2.5535 3.7521 1.7561 4.4325 4.8961 2.3347 2.9262 4.4077 3.4325
H17 3.2890 2.1714 2.2002 3.9580 3.3702 1.0963 2.7652 3.4694 4.1769 2.4885 2.9166 2.3347 4.9061 4.4077 3.4870 4.4325 1.7561 3.7546 2.5535 3.7546 4.3095
H18 3.2779 2.1707 2.2003 3.3410 3.9602 1.0964 3.4692 2.7562 4.1645 2.4940 2.3347 2.9262 4.4077 3.4325 4.4325 4.8961 1.7561 4.3095 3.7521 2.5535 3.7521
H19 3.2890 2.1714 3.9580 3.3702 2.2002 3.4694 1.0963 2.7652 4.1769 2.4885 4.9061 4.4077 3.4870 4.4325 2.9166 2.3347 3.7546 4.3095 1.7561 3.7546 2.5535
H20 3.2779 2.1707 3.3410 3.9602 2.2003 2.7562 1.0964 3.4692 4.1645 2.4940 4.4077 3.4325 4.4325 4.8961 2.3347 2.9262 2.5535 3.7521 1.7561 4.3095 3.7521
H21 3.2890 2.1714 3.3702 2.2002 3.9580 2.7652 3.4694 1.0963 4.1769 2.4885 3.4870 4.4325 2.9166 2.3347 4.9061 4.4077 3.7546 2.5535 3.7546 4.3095 1.7561
H22 3.2779 2.1707 3.9602 2.2003 3.3410 3.4692 2.7562 1.0964 4.1645 2.4940 4.4325 4.8961 2.3347 2.9262 4.4077 3.4325 4.3095 3.7521 2.5535 3.7521 1.7561
Maximum atom distance is 4.9061Å 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 109.715 C1 C4 C8 109.715
C1 C5 C7 109.715 C2 C6 C3 109.715
C2 C7 C5 109.715 C2 C8 C4 109.715
C3 C1 C4 109.224 C3 C1 C5 109.224
C4 C1 C5 109.224 C6 C2 C7 109.224
C6 C2 C8 109.224 C7 C2 C8 109.224
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.624 C1 C3 H12 109.571
C1 C4 H13 109.624 C1 C4 H14 109.571
C1 C5 H15 109.624 C1 C5 H17 73.695
C2 C6 H17 109.624 C2 C6 H18 109.571
C2 C7 H19 109.624 C2 C7 H20 109.571
C2 C8 H21 109.624 C2 C8 H22 109.571
C3 C1 H9 109.718 C3 C6 H17 110.725
C3 C6 H18 110.724 C4 C1 H9 109.718
C4 C8 H21 110.725 C4 C8 H22 110.724
C5 C1 H9 109.718 C5 C7 H19 110.725
C5 C7 H20 110.724 C6 C2 H10 109.718
C6 C3 H11 110.725 C6 C3 H12 110.724
C7 C2 H10 109.718 C7 C5 H15 110.725
C7 C5 H16 110.724 C8 C2 H10 109.718
C8 C4 H13 110.725 C8 C4 H14 110.724
H11 C3 H12 106.425 H13 C4 H14 106.425
H15 C5 H16 106.425 H17 C6 H18 106.425
H19 C7 H20 106.425 H21 C8 H22 106.425

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