return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1 D3

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

PM3


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2817   1.2817 0.0000 0.0000
C2 0.0000 0.0000 -1.2817   -1.2817 0.0000 0.0000
C3 0.0000 1.4405 0.7647   0.7647 -0.2759 1.4139
C4 1.2475 -0.7203 0.7647   0.7647 1.3624 -0.4680
C5 -1.2475 -0.7203 0.7647   0.7647 -1.0865 -0.9458
C6 -0.0000 1.4405 -0.7647   -0.7647 -0.2759 1.4139
C7 -1.2475 -0.7203 -0.7647   -0.7647 -1.0865 -0.9459
C8 1.2475 -0.7203 -0.7647   -0.7647 1.3624 -0.4680
H9 0.0000 0.0000 2.3961   2.3961 0.0000 0.0000
H10 0.0000 0.0000 -2.3961   -2.3961 0.0000 0.0000
H11 0.8823 1.9814 1.1570   1.1570 0.4865 2.1137
H12 -0.8822 1.9815 1.1570   1.1570 -1.2453 1.7758
H13 1.2748 -1.7547 1.1570   1.1570 1.5872 -1.4781
H14 2.1571 -0.2268 1.1570   1.1570 2.1606 0.1905
H15 -2.1571 -0.2266 1.1570   1.1570 -2.0737 -0.6355
H16 -1.2749 -1.7547 1.1570   1.1570 -0.9153 -1.9664
H17 -0.8823 1.9814 -1.1570   -1.1570 -1.2454 1.7757
H18 0.8822 1.9815 -1.1570   -1.1570 0.4864 2.1137
H19 -1.2748 -1.7547 -1.1570   -1.1570 -0.9151 -1.9664
H20 -2.1571 -0.2268 -1.1570   -1.1570 -2.0737 -0.6357
H21 2.1571 -0.2266 -1.1570   -1.1570 2.1605 0.1907
H22 1.2749 -1.7547 -1.1570   -1.1570 1.5874 -1.4781
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 2.5633 1.5305 1.5305 1.5305 2.5025 2.5025 2.5025 1.1145 3.6778 2.1725 2.1725 2.1725 2.1725 2.1725 2.1725 3.2636 3.2637 3.2636 3.2637 3.2636 3.2637
C2 2.5633 2.5025 2.5025 2.5025 1.5305 1.5305 1.5305 3.6778 1.1145 3.2636 3.2637 3.2636 3.2637 3.2636 3.2637 2.1725 2.1725 2.1725 2.1725 2.1725 2.1725
C3 1.5305 2.5025 2.4951 2.4951 1.5294 2.9265 2.9265 2.1764 3.4736 1.1067 1.1067 3.4625 2.7544 2.7543 3.4625 2.1826 2.1826 3.9406 3.3356 3.3355 3.9406
C4 1.5305 2.5025 2.4951 2.4951 2.9265 2.9265 1.5294 2.1764 3.4736 2.7543 3.4625 1.1067 1.1067 3.4625 2.7544 3.9406 3.3356 3.3355 3.9406 2.1826 2.1826
C5 1.5305 2.5025 2.4951 2.4951 2.9265 1.5294 2.9265 2.1764 3.4736 3.4625 2.7544 2.7543 3.4625 1.1067 1.1067 3.3355 3.9406 2.1826 2.1826 3.9406 3.3356
C6 2.5025 1.5305 1.5294 2.9265 2.9265 2.4951 2.4951 3.4736 2.1764 2.1826 2.1826 3.9406 3.3356 3.3355 3.9406 1.1067 1.1067 3.4625 2.7544 2.7543 3.4625
C7 2.5025 1.5305 2.9265 2.9265 1.5294 2.4951 2.4951 3.4736 2.1764 3.9406 3.3356 3.3355 3.9406 2.1826 2.1826 2.7543 3.4625 1.1067 1.1067 3.4625 2.7544
C8 2.5025 1.5305 2.9265 1.5294 2.9265 2.4951 2.4951 3.4736 2.1764 3.3355 3.9406 2.1826 2.1826 3.9406 3.3356 3.4625 2.7544 2.7543 3.4625 1.1067 1.1067
H9 1.1145 3.6778 2.1764 2.1764 2.1764 3.4736 3.4736 3.4736 4.7922 2.4979 2.4979 2.4979 2.4979 2.4979 2.4979 4.1628 4.1629 4.1628 4.1629 4.1628 4.1629
H10 3.6778 1.1145 3.4736 3.4736 3.4736 2.1764 2.1764 2.1764 4.7922 4.1628 4.1629 4.1628 4.1629 4.1628 4.1629 2.4979 2.4979 2.4979 2.4979 2.4979 2.4979
H11 2.1725 3.2636 1.1067 2.7543 3.4625 2.1826 3.9406 3.3355 2.4979 4.1628 1.7644 3.7567 2.5497 3.7567 4.3141 2.9100 2.3141 4.8955 4.4123 3.4431 4.4122
H12 2.1725 3.2637 1.1067 3.4625 2.7544 2.1826 3.3356 3.9406 2.4979 4.1629 1.7644 4.3141 3.7568 2.5497 3.7567 2.3141 2.9099 4.4123 3.4434 4.4122 4.8956
H13 2.1725 3.2636 3.4625 1.1067 2.7543 3.9406 3.3355 2.1826 2.4979 4.1628 3.7567 4.3141 1.7644 3.7567 2.5497 4.8955 4.4123 3.4431 4.4122 2.9100 2.3141
H14 2.1725 3.2637 2.7544 1.1067 3.4625 3.3356 3.9406 2.1826 2.4979 4.1629 2.5497 3.7568 1.7644 4.3141 3.7567 4.4123 3.4434 4.4122 4.8956 2.3141 2.9099
H15 2.1725 3.2636 2.7543 3.4625 1.1067 3.3355 2.1826 3.9406 2.4979 4.1628 3.7567 2.5497 3.7567 4.3141 1.7644 3.4431 4.4122 2.9100 2.3141 4.8955 4.4123
H16 2.1725 3.2637 3.4625 2.7544 1.1067 3.9406 2.1826 3.3356 2.4979 4.1629 4.3141 3.7567 2.5497 3.7567 1.7644 4.4122 4.8956 2.3141 2.9099 4.4123 3.4434
H17 3.2636 2.1725 2.1826 3.9406 3.3355 1.1067 2.7543 3.4625 4.1628 2.4979 2.9100 2.3141 4.8955 4.4123 3.4431 4.4122 1.7644 3.7567 2.5497 3.7567 4.3141
H18 3.2637 2.1725 2.1826 3.3356 3.9406 1.1067 3.4625 2.7544 4.1629 2.4979 2.3141 2.9099 4.4123 3.4434 4.4122 4.8956 1.7644 4.3141 3.7568 2.5497 3.7567
H19 3.2636 2.1725 3.9406 3.3355 2.1826 3.4625 1.1067 2.7543 4.1628 2.4979 4.8955 4.4123 3.4431 4.4122 2.9100 2.3141 3.7567 4.3141 1.7644 3.7567 2.5497
H20 3.2637 2.1725 3.3356 3.9406 2.1826 2.7544 1.1067 3.4625 4.1629 2.4979 4.4123 3.4434 4.4122 4.8956 2.3141 2.9099 2.5497 3.7568 1.7644 4.3141 3.7567
H21 3.2636 2.1725 3.3355 2.1826 3.9406 2.7543 3.4625 1.1067 4.1628 2.4979 3.4431 4.4122 2.9100 2.3141 4.8955 4.4123 3.7567 2.5497 3.7567 4.3141 1.7644
H22 3.2637 2.1725 3.9406 2.1826 3.3356 3.4625 2.7544 1.1067 4.1629 2.4979 4.4122 4.8956 2.3141 2.9099 4.4123 3.4434 4.3141 3.7567 2.5497 3.7567 1.7644
Maximum atom distance is 4.8956Å between atoms H12 and H22.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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