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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

B3LYP/cc-pVTZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2952   1.2952 0.0000 0.0000
C2 0.0000 0.0000 -1.2952   -1.2952 0.0000 0.0000
C3 -0.0276 1.4470 0.7768   0.7768 -0.7294 1.2501
C4 1.2670 -0.6996 0.7768   0.7768 1.4473 0.0066
C5 -1.2394 -0.7474 0.7768   0.7768 -0.7179 -1.2567
C6 0.0276 1.4470 -0.7768   -0.7768 -0.6811 1.2770
C7 -1.2670 -0.6996 -0.7768   -0.7768 -0.7654 -1.2284
C8 1.2394 -0.7474 -0.7768   -0.7768 1.4465 -0.0486
H9 0.0000 0.0000 2.3872   2.3872 0.0000 0.0000
H10 0.0000 0.0000 -2.3872   -2.3872 0.0000 0.0000
H11 0.8139 2.0045 1.1930   1.1930 -0.2663 2.1470
H12 -0.9339 1.9437 1.1301   1.1301 -1.7627 1.2421
H13 1.3290 -1.7071 1.1930   1.1930 1.9924 -0.8429
H14 2.1502 -0.1631 1.1301   1.1301 1.9570 0.9055
H15 -2.1428 -0.2974 1.1930   1.1930 -1.7262 -1.3041
H16 -1.2164 -1.7806 1.1301   1.1301 -0.1943 -2.1476
H17 -0.8139 2.0045 -1.1930   -1.1930 -1.6876 1.3537
H18 0.9339 1.9437 -1.1301   -1.1301 -0.1319 2.1524
H19 -1.3290 -1.7071 -1.1930   -1.1930 -0.3285 -2.1383
H20 -2.1502 -0.1631 -1.1301   -1.1301 -1.7981 -1.1904
H21 2.1428 -0.2974 -1.1930   -1.1930 2.0161 0.7847
H22 1.2164 -1.7806 -1.1301   -1.1301 1.9299 -0.9620
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 2.5904 1.5373 1.5373 1.5373 2.5275 2.5275 2.5275 1.0920 3.6824 2.1658 2.1627 2.1658 2.1627 2.1658 2.1627 3.2972 3.2453 3.2972 3.2453 3.2972 3.2453
C2 2.5904 2.5275 2.5275 2.5275 1.5373 1.5373 1.5373 3.6824 1.0920 3.2972 3.2453 3.2972 3.2453 3.2972 3.2453 2.1658 2.1627 2.1658 2.1627 2.1658 2.1627
C3 1.5373 2.5275 2.5068 2.5068 1.5547 2.9254 2.9724 2.1652 3.4794 1.0918 1.0921 3.4586 2.7314 2.7732 3.4577 2.1930 2.1926 3.9398 3.2763 3.4109 3.9499
C4 1.5373 2.5275 2.5068 2.5068 2.9254 2.9724 1.5547 2.1652 3.4794 2.7732 3.4577 1.0918 1.0921 3.4586 2.7314 3.9398 3.2763 3.4109 3.9499 2.1930 2.1926
C5 1.5373 2.5275 2.5068 2.5068 2.9724 1.5547 2.9254 2.1652 3.4794 3.4586 2.7314 2.7732 3.4577 1.0918 1.0921 3.4109 3.9499 2.1930 2.1926 3.9398 3.2763
C6 2.5275 1.5373 1.5547 2.9254 2.9724 2.5068 2.5068 3.4794 2.1652 2.1930 2.1926 3.9398 3.2763 3.4109 3.9499 1.0918 1.0921 3.4586 2.7314 2.7732 3.4577
C7 2.5275 1.5373 2.9254 2.9724 1.5547 2.5068 2.5068 3.4794 2.1652 3.9398 3.2763 3.4109 3.9499 2.1930 2.1926 2.7732 3.4577 1.0918 1.0921 3.4586 2.7314
C8 2.5275 1.5373 2.9724 1.5547 2.9254 2.5068 2.5068 3.4794 2.1652 3.4109 3.9499 2.1930 2.1926 3.9398 3.2763 3.4586 2.7314 2.7732 3.4577 1.0918 1.0921
H9 1.0920 3.6824 2.1652 2.1652 2.1652 3.4794 3.4794 3.4794 4.7744 2.4711 2.4961 2.4711 2.4961 2.4711 2.4961 4.1831 4.1257 4.1831 4.1257 4.1831 4.1257
H10 3.6824 1.0920 3.4794 3.4794 3.4794 2.1652 2.1652 2.1652 4.7744 4.1831 4.1257 4.1831 4.1257 4.1831 4.1257 2.4711 2.4961 2.4711 2.4961 2.4711 2.4961
H11 2.1658 3.2972 1.0918 2.7732 3.4586 2.1930 3.9398 3.4109 2.4711 4.1831 1.7499 3.7471 2.5472 3.7471 4.2956 2.8883 2.3270 4.9051 4.3452 3.5718 4.4593
H12 2.1627 3.2453 1.0921 3.4577 2.7314 2.1926 3.2763 3.9499 2.4961 4.1257 1.7499 4.2956 3.7350 2.5472 3.7350 2.3270 2.9320 4.3452 3.3206 4.4593 4.8582
H13 2.1658 3.2972 3.4586 1.0918 2.7732 3.9398 3.4109 2.1930 2.4711 4.1831 3.7471 4.2956 1.7499 3.7471 2.5472 4.9051 4.3452 3.5718 4.4593 2.8883 2.3270
H14 2.1627 3.2453 2.7314 1.0921 3.4577 3.2763 3.9499 2.1926 2.4961 4.1257 2.5472 3.7350 1.7499 4.2956 3.7350 4.3452 3.3206 4.4593 4.8582 2.3270 2.9320
H15 2.1658 3.2972 2.7732 3.4586 1.0918 3.4109 2.1930 3.9398 2.4711 4.1831 3.7471 2.5472 3.7471 4.2956 1.7499 3.5718 4.4593 2.8883 2.3270 4.9051 4.3452
H16 2.1627 3.2453 3.4577 2.7314 1.0921 3.9499 2.1926 3.2763 2.4961 4.1257 4.2956 3.7350 2.5472 3.7350 1.7499 4.4593 4.8582 2.3270 2.9320 4.3452 3.3206
H17 3.2972 2.1658 2.1930 3.9398 3.4109 1.0918 2.7732 3.4586 4.1831 2.4711 2.8883 2.3270 4.9051 4.3452 3.5718 4.4593 1.7499 3.7471 2.5472 3.7471 4.2956
H18 3.2453 2.1627 2.1926 3.2763 3.9499 1.0921 3.4577 2.7314 4.1257 2.4961 2.3270 2.9320 4.3452 3.3206 4.4593 4.8582 1.7499 4.2956 3.7350 2.5472 3.7350
H19 3.2972 2.1658 3.9398 3.4109 2.1930 3.4586 1.0918 2.7732 4.1831 2.4711 4.9051 4.3452 3.5718 4.4593 2.8883 2.3270 3.7471 4.2956 1.7499 3.7471 2.5472
H20 3.2453 2.1627 3.2763 3.9499 2.1926 2.7314 1.0921 3.4577 4.1257 2.4961 4.3452 3.3206 4.4593 4.8582 2.3270 2.9320 2.5472 3.7350 1.7499 4.2956 3.7350
H21 3.2972 2.1658 3.4109 2.1930 3.9398 2.7732 3.4586 1.0918 4.1831 2.4711 3.5718 4.4593 2.8883 2.3270 4.9051 4.3452 3.7471 2.5472 3.7471 4.2956 1.7499
H22 3.2453 2.1627 3.9499 2.1926 3.2763 3.4577 2.7314 1.0921 4.1257 2.4961 4.4593 4.8582 2.3270 2.9320 4.3452 3.3206 4.2956 3.7350 2.5472 3.7350 1.7499
Maximum atom distance is 4.9051Å 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 109.653 C1 C4 C8 109.653
C1 C5 C7 109.653 C2 C6 C3 109.653
C2 C7 C5 109.653 C2 C8 C4 109.653
C3 C1 C4 109.236 C3 C1 C5 109.236
C4 C1 C5 109.236 C6 C2 C7 109.236
C6 C2 C8 109.236 C7 C2 C8 109.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.767 C1 C3 H12 109.506
C1 C4 H13 109.767 C1 C4 H14 109.506
C1 C5 H15 109.767 C1 C5 H17 72.656
C2 C6 H17 109.767 C2 C6 H18 109.506
C2 C7 H19 109.767 C2 C7 H20 109.506
C2 C8 H21 109.767 C2 C8 H22 109.506
C3 C1 H9 109.705 C3 C6 H17 110.704
C3 C6 H18 110.655 C4 C1 H9 109.705
C4 C8 H21 110.704 C4 C8 H22 110.655
C5 C1 H9 109.705 C5 C7 H19 110.704
C5 C7 H20 110.655 C6 C2 H10 109.705
C6 C3 H11 110.704 C6 C3 H12 110.655
C7 C2 H10 109.705 C7 C5 H15 110.704
C7 C5 H16 110.655 C8 C2 H10 109.705
C8 C4 H13 110.704 C8 C4 H14 110.655
H11 C3 H12 106.504 H13 C4 H14 106.504
H15 C5 H16 106.504 H17 C6 H18 106.504
H19 C7 H20 106.504 H21 C8 H22 106.504

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