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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

LSDA/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2925   1.2925 0.0000 0.0000
C2 0.0000 0.0000 -1.2925   -1.2925 0.0000 0.0000
C3 -0.1396 1.4284 0.7598   0.7598 1.3396 0.5150
C4 1.3069 -0.5933 0.7598   0.7598 -1.1159 0.9026
C5 -1.1672 -0.8351 0.7598   0.7598 -0.2238 -1.4177
C6 0.1396 1.4284 -0.7598   -0.7598 1.2145 0.7647
C7 -1.3069 -0.5933 -0.7598   -0.7598 0.0550 -1.4342
C8 1.1672 -0.8351 -0.7598   -0.7598 -1.2695 0.6694
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 0.5645 2.1011 1.2843   1.2843 1.6256 1.4459
H12 -1.1658 1.7904 0.9669   0.9669 2.1229 -0.2403
H13 1.5373 -1.5394 1.2843   1.2843 -2.0650 0.6849
H14 2.1334 0.1144 0.9669   0.9669 -0.8534 1.9586
H15 -2.1018 -0.5617 1.2843   1.2843 0.4394 -2.1307
H16 -0.9676 -1.9048 0.9669   0.9669 -1.2695 -1.7184
H17 -0.5645 2.1011 -1.2843   -1.2843 2.1313 0.4366
H18 1.1658 1.7904 -0.9669   -0.9669 1.0784 1.8443
H19 -1.5373 -1.5394 -1.2843   -1.2843 -0.6876 -2.0641
H20 -2.1334 0.1144 -0.9669   -0.9669 1.0580 -1.8561
H21 2.1018 -0.5617 -1.2843   -1.2843 -1.4437 1.6275
H22 0.9676 -1.9048 -0.9669   -0.9669 -2.1364 0.0118
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 2.5850 1.5309 1.5309 1.5309 2.5044 2.5044 2.5044 1.1060 3.6910 2.1756 2.1611 2.1756 2.1611 2.1756 2.1611 3.3724 3.1096 3.3724 3.1096 3.3724 3.1096
C2 2.5850 2.5044 2.5044 2.5044 1.5309 1.5309 1.5309 3.6910 1.1060 3.3724 3.1096 3.3724 3.1096 3.3724 3.1096 2.1756 2.1611 2.1756 2.1611 2.1756 2.1611
C3 1.5309 2.5044 2.4859 2.4859 1.5451 2.7855 3.0234 2.1783 3.4691 1.1060 1.1077 3.4489 2.6336 2.8435 3.4407 2.1935 2.1947 3.8652 2.9467 3.6281 3.9138
C4 1.5309 2.5044 2.4859 2.4859 2.7855 3.0234 1.5451 2.1783 3.4691 2.8435 3.4407 1.1060 1.1077 3.4489 2.6336 3.8652 2.9467 3.6281 3.9138 2.1935 2.1947
C5 1.5309 2.5044 2.4859 2.4859 3.0234 1.5451 2.7855 2.1783 3.4691 3.4489 2.6336 2.8435 3.4407 1.1060 1.1077 3.6281 3.9138 2.1935 2.1947 3.8652 2.9467
C6 2.5044 1.5309 1.5451 2.7855 3.0234 2.4859 2.4859 3.4691 2.1783 2.1935 2.1947 3.8652 2.9467 3.6281 3.9138 1.1060 1.1077 3.4489 2.6336 2.8435 3.4407
C7 2.5044 1.5309 2.7855 3.0234 1.5451 2.4859 2.4859 3.4691 2.1783 3.8652 2.9467 3.6281 3.9138 2.1935 2.1947 2.8435 3.4407 1.1060 1.1077 3.4489 2.6336
C8 2.5044 1.5309 3.0234 1.5451 2.7855 2.4859 2.4859 3.4691 2.1783 3.6281 3.9138 2.1935 2.1947 3.8652 2.9467 3.4489 2.6336 2.8435 3.4407 1.1060 1.1077
H9 1.1060 3.6910 2.1783 2.1783 2.1783 3.4691 3.4691 3.4691 4.7970 2.4443 2.5718 2.4443 2.5718 2.4443 2.5718 4.2774 3.9862 4.2774 3.9862 4.2774 3.9862
H10 3.6910 1.1060 3.4691 3.4691 3.4691 2.1783 2.1783 2.1783 4.7970 4.2774 3.9862 4.2774 3.9862 4.2774 3.9862 2.4443 2.5718 2.4443 2.5718 2.4443 2.5718
H11 2.1756 3.3724 1.1060 2.8435 3.4489 2.1935 3.8652 3.6281 2.4443 4.2774 1.7864 3.7682 2.5513 3.7682 4.3006 2.8057 2.3507 4.9262 4.0364 4.0064 4.6127
H12 2.1611 3.1096 1.1077 3.4407 2.6336 2.1947 2.9467 3.9138 2.5718 3.9862 1.7864 4.3006 3.7005 2.5513 3.7005 2.3507 3.0291 4.0364 2.7358 4.6127 4.6845
H13 2.1756 3.3724 3.4489 1.1060 2.8435 3.8652 3.6281 2.1935 2.4443 4.2774 3.7682 4.3006 1.7864 3.7682 2.5513 4.9262 4.0364 4.0064 4.6127 2.8057 2.3507
H14 2.1611 3.1096 2.6336 1.1077 3.4407 2.9467 3.9138 2.1947 2.5718 3.9862 2.5513 3.7005 1.7864 4.3006 3.7005 4.0364 2.7358 4.6127 4.6845 2.3507 3.0291
H15 2.1756 3.3724 2.8435 3.4489 1.1060 3.6281 2.1935 3.8652 2.4443 4.2774 3.7682 2.5513 3.7682 4.3006 1.7864 4.0064 4.6127 2.8057 2.3507 4.9262 4.0364
H16 2.1611 3.1096 3.4407 2.6336 1.1077 3.9138 2.1947 2.9467 2.5718 3.9862 4.3006 3.7005 2.5513 3.7005 1.7864 4.6127 4.6845 2.3507 3.0291 4.0364 2.7358
H17 3.3724 2.1756 2.1935 3.8652 3.6281 1.1060 2.8435 3.4489 4.2774 2.4443 2.8057 2.3507 4.9262 4.0364 4.0064 4.6127 1.7864 3.7682 2.5513 3.7682 4.3006
H18 3.1096 2.1611 2.1947 2.9467 3.9138 1.1077 3.4407 2.6336 3.9862 2.5718 2.3507 3.0291 4.0364 2.7358 4.6127 4.6845 1.7864 4.3006 3.7005 2.5513 3.7005
H19 3.3724 2.1756 3.8652 3.6281 2.1935 3.4489 1.1060 2.8435 4.2774 2.4443 4.9262 4.0364 4.0064 4.6127 2.8057 2.3507 3.7682 4.3006 1.7864 3.7682 2.5513
H20 3.1096 2.1611 2.9467 3.9138 2.1947 2.6336 1.1077 3.4407 3.9862 2.5718 4.0364 2.7358 4.6127 4.6845 2.3507 3.0291 2.5513 3.7005 1.7864 4.3006 3.7005
H21 3.3724 2.1756 3.6281 2.1935 3.8652 2.8435 3.4489 1.1060 4.2774 2.4443 4.0064 4.6127 2.8057 2.3507 4.9262 4.0364 3.7682 2.5513 3.7682 4.3006 1.7864
H22 3.1096 2.1611 3.9138 2.1947 2.9467 3.4407 2.6336 1.1077 3.9862 2.5718 4.6127 4.6845 2.3507 3.0291 4.0364 2.7358 4.3006 3.7005 2.5513 3.7005 1.7864
Maximum atom distance is 4.9262Å 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 109.011 C1 C4 C8 109.011
C1 C5 C7 109.011 C2 C6 C3 109.011
C2 C7 C5 109.011 C2 C8 C4 109.011
C3 C1 C4 108.565 C3 C1 C5 108.565
C4 C1 C5 108.565 C6 C2 C7 108.565
C6 C2 C8 108.565 C7 C2 C8 108.565
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.146 C1 C3 H12 108.926
C1 C4 H13 110.146 C1 C4 H14 108.926
C1 C5 H15 110.146 C1 C5 H17 68.154
C2 C6 H17 110.146 C2 C6 H18 108.926
C2 C7 H19 110.146 C2 C7 H20 108.926
C2 C8 H21 110.146 C2 C8 H22 108.926
C3 C1 H9 110.363 C3 C6 H17 110.568
C3 C6 H18 110.566 C4 C1 H9 110.363
C4 C8 H21 110.568 C4 C8 H22 110.566
C5 C1 H9 110.363 C5 C7 H19 110.568
C5 C7 H20 110.566 C6 C2 H10 110.363
C6 C3 H11 110.568 C6 C3 H12 110.566
C7 C2 H10 110.363 C7 C5 H15 110.568
C7 C5 H16 110.566 C8 C2 H10 110.363
C8 C4 H13 110.568 C8 C4 H14 110.566
H11 C3 H12 107.602 H13 C4 H14 107.602
H15 C5 H16 107.602 H17 C6 H18 107.602
H19 C7 H20 107.602 H21 C8 H22 107.602

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