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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2975   1.2975 0.0000 0.0000
C2 0.0000 0.0000 -1.2975   -1.2975 0.0000 0.0000
C3 -0.0231 1.4504 0.7785   0.7785 1.4209 0.2918
C4 1.2676 -0.7052 0.7785   0.7785 -0.9631 1.0847
C5 -1.2445 -0.7452 0.7785   0.7785 -0.4578 -1.3764
C6 0.0231 1.4504 -0.7785   -0.7785 1.4109 0.3368
C7 -1.2676 -0.7052 -0.7785   -0.7785 -0.4138 -1.3903
C8 1.2445 -0.7452 -0.7785   -0.7785 -0.9971 1.0535
H9 0.0000 0.0000 2.3930   2.3930 0.0000 0.0000
H10 0.0000 0.0000 -2.3930   -2.3930 0.0000 0.0000
H11 0.8264 2.0052 1.1917   1.1917 1.7784 1.2413
H12 -0.9270 1.9540 1.1390   1.1390 2.1085 -0.4815
H13 1.3233 -1.7183 1.1917   1.1917 -1.9642 0.9195
H14 2.1557 -0.1742 1.1390   1.1390 -0.6372 2.0667
H15 -2.1497 -0.2869 1.1917   1.1917 0.1858 -2.1608
H16 -1.2287 -1.7798 1.1390   1.1390 -1.4712 -1.5852
H17 -0.8264 2.0052 -1.1917   -1.1917 2.1366 -0.3723
H18 0.9270 1.9540 -1.1390   -1.1390 1.7067 1.3284
H19 -1.3233 -1.7183 -1.1917   -1.1917 -1.3907 -1.6642
H20 -2.1557 -0.1742 -1.1390   -1.1390 0.2971 -2.1422
H21 2.1497 -0.2869 -1.1917   -1.1917 -0.7459 2.0365
H22 1.2287 -1.7798 -1.1390   -1.1390 -2.0038 0.8138
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 2.5949 1.5406 1.5406 1.5406 2.5326 2.5326 2.5326 1.0955 3.6905 2.1714 2.1685 2.1714 2.1685 2.1714 2.1685 3.3015 3.2579 3.3015 3.2579 3.3015 3.2579
C2 2.5949 2.5326 2.5326 2.5326 1.5406 1.5406 1.5406 3.6905 1.0955 3.3015 3.2579 3.3015 3.2579 3.3015 3.2579 2.1714 2.1685 2.1714 2.1685 2.1714 2.1685
C3 1.5406 2.5326 2.5124 2.5124 1.5578 2.9360 2.9752 2.1704 3.4875 1.0955 1.0957 3.4675 2.7416 2.7769 3.4666 2.1989 2.1985 3.9513 3.2961 3.4090 3.9595
C4 1.5406 2.5326 2.5124 2.5124 2.9360 2.9752 1.5578 2.1704 3.4875 2.7769 3.4666 1.0955 1.0957 3.4675 2.7416 3.9513 3.2961 3.4090 3.9595 2.1989 2.1985
C5 1.5406 2.5326 2.5124 2.5124 2.9752 1.5578 2.9360 2.1704 3.4875 3.4675 2.7416 2.7769 3.4666 1.0955 1.0957 3.4090 3.9595 2.1989 2.1985 3.9513 3.2961
C6 2.5326 1.5406 1.5578 2.9360 2.9752 2.5124 2.5124 3.4875 2.1704 2.1989 2.1985 3.9513 3.2961 3.4090 3.9595 1.0955 1.0957 3.4675 2.7416 2.7769 3.4666
C7 2.5326 1.5406 2.9360 2.9752 1.5578 2.5124 2.5124 3.4875 2.1704 3.9513 3.2961 3.4090 3.9595 2.1989 2.1985 2.7769 3.4666 1.0955 1.0957 3.4675 2.7416
C8 2.5326 1.5406 2.9752 1.5578 2.9360 2.5124 2.5124 3.4875 2.1704 3.4090 3.9595 2.1989 2.1985 3.9513 3.2961 3.4675 2.7416 2.7769 3.4666 1.0955 1.0957
H9 1.0955 3.6905 2.1704 2.1704 2.1704 3.4875 3.4875 3.4875 4.7860 2.4793 2.5000 2.4793 2.5000 2.4793 2.5000 4.1897 4.1416 4.1897 4.1416 4.1897 4.1416
H10 3.6905 1.0955 3.4875 3.4875 3.4875 2.1704 2.1704 2.1704 4.7860 4.1897 4.1416 4.1897 4.1416 4.1897 4.1416 2.4793 2.5000 2.4793 2.5000 2.4793 2.5000
H11 2.1714 3.3015 1.0955 2.7769 3.4675 2.1989 3.9513 3.4090 2.4793 4.1897 1.7550 3.7565 2.5533 3.7565 4.3072 2.9005 2.3335 4.9159 4.3675 3.5616 4.4632
H12 2.1685 3.2579 1.0957 3.4666 2.7416 2.1985 3.2961 3.9595 2.5000 4.1416 1.7550 4.3072 3.7460 2.5533 3.7460 2.3335 2.9371 4.3675 3.3509 4.4632 4.8762
H13 2.1714 3.3015 3.4675 1.0955 2.7769 3.9513 3.4090 2.1989 2.4793 4.1897 3.7565 4.3072 1.7550 3.7565 2.5533 4.9159 4.3675 3.5616 4.4632 2.9005 2.3335
H14 2.1685 3.2579 2.7416 1.0957 3.4666 3.2961 3.9595 2.1985 2.5000 4.1416 2.5533 3.7460 1.7550 4.3072 3.7460 4.3675 3.3509 4.4632 4.8762 2.3335 2.9371
H15 2.1714 3.3015 2.7769 3.4675 1.0955 3.4090 2.1989 3.9513 2.4793 4.1897 3.7565 2.5533 3.7565 4.3072 1.7550 3.5616 4.4632 2.9005 2.3335 4.9159 4.3675
H16 2.1685 3.2579 3.4666 2.7416 1.0957 3.9595 2.1985 3.2961 2.5000 4.1416 4.3072 3.7460 2.5533 3.7460 1.7550 4.4632 4.8762 2.3335 2.9371 4.3675 3.3509
H17 3.3015 2.1714 2.1989 3.9513 3.4090 1.0955 2.7769 3.4675 4.1897 2.4793 2.9005 2.3335 4.9159 4.3675 3.5616 4.4632 1.7550 3.7565 2.5533 3.7565 4.3072
H18 3.2579 2.1685 2.1985 3.2961 3.9595 1.0957 3.4666 2.7416 4.1416 2.5000 2.3335 2.9371 4.3675 3.3509 4.4632 4.8762 1.7550 4.3072 3.7460 2.5533 3.7460
H19 3.3015 2.1714 3.9513 3.4090 2.1989 3.4675 1.0955 2.7769 4.1897 2.4793 4.9159 4.3675 3.5616 4.4632 2.9005 2.3335 3.7565 4.3072 1.7550 3.7565 2.5533
H20 3.2579 2.1685 3.2961 3.9595 2.1985 2.7416 1.0957 3.4666 4.1416 2.5000 4.3675 3.3509 4.4632 4.8762 2.3335 2.9371 2.5533 3.7460 1.7550 4.3072 3.7460
H21 3.3015 2.1714 3.4090 2.1989 3.9513 2.7769 3.4675 1.0955 4.1897 2.4793 3.5616 4.4632 2.9005 2.3335 4.9159 4.3675 3.7565 2.5533 3.7565 4.3072 1.7550
H22 3.2579 2.1685 3.9595 2.1985 3.2961 3.4666 2.7416 1.0957 4.1416 2.5000 4.4632 4.8762 2.3335 2.9371 4.3675 3.3509 4.3072 3.7460 2.5533 3.7460 1.7550
Maximum atom distance is 4.9159Å 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 109.668 C1 C4 C8 109.668
C1 C5 C7 109.668 C2 C6 C3 109.668
C2 C7 C5 109.668 C2 C8 C4 109.668
C3 C1 C4 109.274 C3 C1 C5 109.274
C4 C1 C5 109.274 C6 C2 C7 109.274
C6 C2 C8 109.274 C7 C2 C8 109.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.633 C1 C3 H12 109.633
C1 C4 H13 109.633 C1 C4 H14 109.633
C1 C5 H15 109.633 C1 C5 H17 73.932
C2 C6 H17 109.633 C2 C6 H18 109.633
C2 C7 H19 109.633 C2 C7 H20 109.633
C2 C8 H21 109.633 C2 C8 H22 109.633
C3 C1 H9 109.668 C3 C6 H17 110.705
C3 C6 H18 110.705 C4 C1 H9 109.668
C4 C8 H21 110.705 C4 C8 H22 110.705
C5 C1 H9 109.668 C5 C7 H19 110.705
C5 C7 H20 110.705 C6 C2 H10 109.668
C6 C3 H11 110.705 C6 C3 H12 110.705
C7 C2 H10 109.668 C7 C5 H15 110.705
C7 C5 H16 110.705 C8 C2 H10 109.668
C8 C4 H13 110.705 C8 C4 H14 110.705
H11 C3 H12 106.445 H13 C4 H14 106.445
H15 C5 H16 106.445 H17 C6 H18 106.445
H19 C7 H20 106.445 H21 C8 H22 106.445

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