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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/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 1.3049   1.3049 0.0000 0.0000
C2 0.0000 0.0000 -1.3049   -1.3049 0.0000 0.0000
C3 -0.0239 1.4566 0.7833   0.7833 -0.8035 1.2152
C4 1.2734 -0.7076 0.7833   0.7833 1.4542 0.0883
C5 -1.2495 -0.7490 0.7833   0.7833 -0.6506 -1.3035
C6 0.0239 1.4566 -0.7833   -0.7833 -0.7632 1.2409
C7 -1.2734 -0.7076 -0.7833   -0.7833 -0.6931 -1.2814
C8 1.2495 -0.7490 -0.7833   -0.7833 1.4563 0.0405
H9 0.0000 0.0000 2.4017   2.4017 0.0000 0.0000
H10 0.0000 0.0000 -2.4017   -2.4017 0.0000 0.0000
H11 0.8329 2.0047 1.1927   1.1927 -0.3759 2.1381
H12 -0.9344 1.9536 1.1390   1.1390 -1.8384 1.1445
H13 1.3197 -1.7237 1.1927   1.1927 2.0396 -0.7435
H14 2.1590 -0.1676 1.1390   1.1390 1.9104 1.0198
H15 -2.1526 -0.2811 1.1927   1.1927 -1.6636 -1.3946
H16 -1.2246 -1.7860 1.1390   1.1390 -0.0720 -2.1643
H17 -0.8329 2.0047 -1.1927   -1.1927 -1.7803 1.2422
H18 0.9344 1.9536 -1.1390   -1.1390 -0.2628 2.1495
H19 -1.3197 -1.7237 -1.1927   -1.1927 -0.1857 -2.1629
H20 -2.1590 -0.1676 -1.1390   -1.1390 -1.7301 -1.3024
H21 2.1526 -0.2811 -1.1927   -1.1927 1.9659 0.9207
H22 1.2246 -1.7860 -1.1390   -1.1390 1.9929 -0.8472
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 2.6099 1.5474 1.5474 1.5474 2.5462 2.5462 2.5462 1.0968 3.7066 2.1738 2.1719 2.1738 2.1719 2.1738 2.1719 3.3092 3.2653 3.3092 3.2653 3.3092 3.2653
C2 2.6099 2.5462 2.5462 2.5462 1.5474 1.5474 1.5474 3.7066 1.0968 3.3092 3.2653 3.3092 3.2653 3.3092 3.2653 2.1738 2.1719 2.1738 2.1719 2.1738 2.1719
C3 1.5474 2.5462 2.5233 2.5233 1.5673 2.9495 2.9901 2.1775 3.5023 1.0964 1.0966 3.4767 2.7441 2.7782 3.4761 2.2044 2.2047 3.9621 3.3003 3.4149 3.9710
C4 1.5474 2.5462 2.5233 2.5233 2.9495 2.9901 1.5673 2.1775 3.5023 2.7782 3.4761 1.0964 1.0966 3.4767 2.7441 3.9621 3.3003 3.4149 3.9710 2.2044 2.2047
C5 1.5474 2.5462 2.5233 2.5233 2.9901 1.5673 2.9495 2.1775 3.5023 3.4767 2.7441 2.7782 3.4761 1.0964 1.0966 3.4149 3.9710 2.2044 2.2047 3.9621 3.3003
C6 2.5462 1.5474 1.5673 2.9495 2.9901 2.5233 2.5233 3.5023 2.1775 2.2044 2.2047 3.9621 3.3003 3.4149 3.9710 1.0964 1.0966 3.4767 2.7441 2.7782 3.4761
C7 2.5462 1.5474 2.9495 2.9901 1.5673 2.5233 2.5233 3.5023 2.1775 3.9621 3.3003 3.4149 3.9710 2.2044 2.2047 2.7782 3.4761 1.0964 1.0966 3.4767 2.7441
C8 2.5462 1.5474 2.9901 1.5673 2.9495 2.5233 2.5233 3.5023 2.1775 3.4149 3.9710 2.2044 2.2047 3.9621 3.3003 3.4767 2.7441 2.7782 3.4761 1.0964 1.0966
H9 1.0968 3.7066 2.1775 2.1775 2.1775 3.5023 3.5023 3.5023 4.8034 2.4848 2.5068 2.4848 2.5068 2.4848 2.5068 4.1991 4.1505 4.1991 4.1505 4.1991 4.1505
H10 3.7066 1.0968 3.5023 3.5023 3.5023 2.1775 2.1775 2.1775 4.8034 4.1991 4.1505 4.1991 4.1505 4.1991 4.1505 2.4848 2.5068 2.4848 2.5068 2.4848 2.5068
H11 2.1738 3.3092 1.0964 2.7782 3.4767 2.2044 3.9621 3.4149 2.4848 4.1991 1.7688 3.7600 2.5457 3.7600 4.3134 2.9095 2.3345 4.9219 4.3712 3.5576 4.4677
H12 2.1719 3.2653 1.0966 3.4761 2.7441 2.2047 3.3003 3.9710 2.5068 4.1505 1.7688 4.3134 3.7508 2.5457 3.7508 2.3345 2.9465 4.3712 3.3449 4.4677 4.8821
H13 2.1738 3.3092 3.4767 1.0964 2.7782 3.9621 3.4149 2.2044 2.4848 4.1991 3.7600 4.3134 1.7688 3.7600 2.5457 4.9219 4.3712 3.5576 4.4677 2.9095 2.3345
H14 2.1719 3.2653 2.7441 1.0966 3.4761 3.3003 3.9710 2.2047 2.5068 4.1505 2.5457 3.7508 1.7688 4.3134 3.7508 4.3712 3.3449 4.4677 4.8821 2.3345 2.9465
H15 2.1738 3.3092 2.7782 3.4767 1.0964 3.4149 2.2044 3.9621 2.4848 4.1991 3.7600 2.5457 3.7600 4.3134 1.7688 3.5576 4.4677 2.9095 2.3345 4.9219 4.3712
H16 2.1719 3.2653 3.4761 2.7441 1.0966 3.9710 2.2047 3.3003 2.5068 4.1505 4.3134 3.7508 2.5457 3.7508 1.7688 4.4677 4.8821 2.3345 2.9465 4.3712 3.3449
H17 3.3092 2.1738 2.2044 3.9621 3.4149 1.0964 2.7782 3.4767 4.1991 2.4848 2.9095 2.3345 4.9219 4.3712 3.5576 4.4677 1.7688 3.7600 2.5457 3.7600 4.3134
H18 3.2653 2.1719 2.2047 3.3003 3.9710 1.0966 3.4761 2.7441 4.1505 2.5068 2.3345 2.9465 4.3712 3.3449 4.4677 4.8821 1.7688 4.3134 3.7508 2.5457 3.7508
H19 3.3092 2.1738 3.9621 3.4149 2.2044 3.4767 1.0964 2.7782 4.1991 2.4848 4.9219 4.3712 3.5576 4.4677 2.9095 2.3345 3.7600 4.3134 1.7688 3.7600 2.5457
H20 3.2653 2.1719 3.3003 3.9710 2.2047 2.7441 1.0966 3.4761 4.1505 2.5068 4.3712 3.3449 4.4677 4.8821 2.3345 2.9465 2.5457 3.7508 1.7688 4.3134 3.7508
H21 3.3092 2.1738 3.4149 2.2044 3.9621 2.7782 3.4767 1.0964 4.1991 2.4848 3.5576 4.4677 2.9095 2.3345 4.9219 4.3712 3.7600 2.5457 3.7600 4.3134 1.7688
H22 3.2653 2.1719 3.9710 2.2047 3.3003 3.4761 2.7441 1.0966 4.1505 2.5068 4.4677 4.8821 2.3345 2.9465 4.3712 3.3449 4.3134 3.7508 2.5457 3.7508 1.7688
Maximum atom distance is 4.9219Å 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 109.663 C1 C4 C8 109.663
C1 C5 C7 109.663 C2 C6 C3 109.663
C2 C7 C5 109.663 C2 C8 C4 109.663
C3 C1 C4 109.240 C3 C1 C5 109.240
C4 C1 C5 109.240 C6 C2 C7 109.240
C6 C2 C8 109.240 C7 C2 C8 109.240
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.426 C1 C3 H12 109.271
C1 C4 H13 109.426 C1 C4 H14 109.271
C1 C5 H15 109.426 C1 C5 H17 72.915
C2 C6 H17 109.426 C2 C6 H18 109.271
C2 C7 H19 109.426 C2 C7 H20 109.271
C2 C8 H21 109.426 C2 C8 H22 109.271
C3 C1 H9 109.701 C3 C6 H17 110.450
C3 C6 H18 110.464 C4 C1 H9 109.701
C4 C8 H21 110.450 C4 C8 H22 110.464
C5 C1 H9 109.701 C5 C7 H19 110.450
C5 C7 H20 110.464 C6 C2 H10 109.701
C6 C3 H11 110.450 C6 C3 H12 110.464
C7 C2 H10 109.701 C7 C5 H15 110.450
C7 C5 H16 110.464 C8 C2 H10 109.701
C8 C4 H13 110.450 C8 C4 H14 110.464
H11 C3 H12 107.528 H13 C4 H14 107.528
H15 C5 H16 107.528 H17 C6 H18 107.528
H19 C7 H20 107.528 H21 C8 H22 107.528

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