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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/CEP-31G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3160   1.3160 0.0000 0.0000
C2 0.0000 0.0000 -1.3160   -1.3160 0.0000 0.0000
C3 -0.0635 1.4689 0.7866   0.7866 -1.0541 1.0249
C4 1.3038 -0.6795 0.7866   0.7866 1.4147 0.4005
C5 -1.2404 -0.7894 0.7866   0.7866 -0.3605 -1.4254
C6 0.0635 1.4689 -0.7866   -0.7866 -0.9618 1.1120
C7 -1.3038 -0.6795 -0.7866   -0.7866 -0.4821 -1.3890
C8 1.2404 -0.7894 -0.7866   -0.7866 1.4440 0.2769
H9 0.0000 0.0000 2.4216   2.4216 0.0000 0.0000
H10 0.0000 0.0000 -2.4216   -2.4216 0.0000 0.0000
H11 0.7491 2.0650 1.2414   1.2414 -0.8721 2.0161
H12 -1.0153 1.9341 1.1024   1.1024 -2.0657 0.7101
H13 1.4138 -1.6812 1.2414   1.2414 2.1820 -0.2528
H14 2.1826 -0.0878 1.1024   1.1024 1.6478 1.4339
H15 -2.1628 -0.3838 1.2414   1.2414 -1.3099 -1.7633
H16 -1.1673 -1.8463 1.1024   1.1024 0.4179 -2.1440
H17 -0.7491 2.0650 -1.2414   -1.2414 -1.9619 0.9880
H18 1.0153 1.9341 -1.1024   -1.1024 -0.5886 2.1035
H19 -1.4138 -1.6812 -1.2414   -1.2414 0.1253 -2.1930
H20 -2.1826 -0.0878 -1.1024   -1.1024 -1.5274 -1.5615
H21 2.1628 -0.3838 -1.2414   -1.2414 1.8366 1.2050
H22 1.1673 -1.8463 -1.1024   -1.1024 2.1160 -0.5420
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 2.6320 1.5627 1.5627 1.5627 2.5657 2.5657 2.5657 1.1056 3.7376 2.1979 2.1948 2.1979 2.1948 2.1979 2.1948 3.3713 3.2588 3.3713 3.2588 3.3713 3.2588
C2 2.6320 2.5657 2.5657 2.5657 1.5627 1.5627 1.5627 3.7376 1.1056 3.3713 3.2588 3.3713 3.2588 3.3713 3.2588 2.1979 2.1948 2.1979 2.1948 2.1979 2.1948
C3 1.5627 2.5657 2.5466 2.5466 1.5784 2.9376 3.0455 2.1988 3.5291 1.1056 1.1055 3.5089 2.7509 2.8366 3.5084 2.2222 2.2245 3.9824 3.2376 3.5358 4.0092
C4 1.5627 2.5657 2.5466 2.5466 2.9376 3.0455 1.5784 2.1988 3.5291 2.8366 3.5084 1.1056 1.1055 3.5089 2.7509 3.9824 3.2376 3.5358 4.0092 2.2222 2.2245
C5 1.5627 2.5657 2.5466 2.5466 3.0455 1.5784 2.9376 2.1988 3.5291 3.5089 2.7509 2.8366 3.5084 1.1056 1.1055 3.5358 4.0092 2.2222 2.2245 3.9824 3.2376
C6 2.5657 1.5627 1.5784 2.9376 3.0455 2.5466 2.5466 3.5291 2.1988 2.2222 2.2245 3.9824 3.2376 3.5358 4.0092 1.1056 1.1055 3.5089 2.7509 2.8366 3.5084
C7 2.5657 1.5627 2.9376 3.0455 1.5784 2.5466 2.5466 3.5291 2.1988 3.9824 3.2376 3.5358 4.0092 2.2222 2.2245 2.8366 3.5084 1.1056 1.1055 3.5089 2.7509
C8 2.5657 1.5627 3.0455 1.5784 2.9376 2.5466 2.5466 3.5291 2.1988 3.5358 4.0092 2.2222 2.2245 3.9824 3.2376 3.5089 2.7509 2.8366 3.5084 1.1056 1.1055
H9 1.1056 3.7376 2.1988 2.1988 2.1988 3.5291 3.5291 3.5291 4.8432 2.4936 2.5518 2.4936 2.5518 2.4936 2.5518 4.2711 4.1461 4.2711 4.1461 4.2711 4.1461
H10 3.7376 1.1056 3.5291 3.5291 3.5291 2.1988 2.1988 2.1988 4.8432 4.2711 4.1461 4.2711 4.1461 4.2711 4.1461 2.4936 2.5518 2.4936 2.5518 2.4936 2.5518
H11 2.1979 3.3713 1.1056 2.8366 3.5089 2.2222 3.9824 3.5358 2.4936 4.2711 1.7747 3.8047 2.5901 3.8047 4.3577 2.8998 2.3625 4.9876 4.3269 3.7628 4.5789
H12 2.1948 3.2588 1.1055 3.5084 2.7509 2.2245 3.2376 4.0092 2.5518 4.1461 1.7747 4.3577 3.7834 2.5901 3.7834 2.3625 2.9974 4.3269 3.2111 4.5789 4.8904
H13 2.1979 3.3713 3.5089 1.1056 2.8366 3.9824 3.5358 2.2222 2.4936 4.2711 3.8047 4.3577 1.7747 3.8047 2.5901 4.9876 4.3269 3.7628 4.5789 2.8998 2.3625
H14 2.1948 3.2588 2.7509 1.1055 3.5084 3.2376 4.0092 2.2245 2.5518 4.1461 2.5901 3.7834 1.7747 4.3577 3.7834 4.3269 3.2111 4.5789 4.8904 2.3625 2.9974
H15 2.1979 3.3713 2.8366 3.5089 1.1056 3.5358 2.2222 3.9824 2.4936 4.2711 3.8047 2.5901 3.8047 4.3577 1.7747 3.7628 4.5789 2.8998 2.3625 4.9876 4.3269
H16 2.1948 3.2588 3.5084 2.7509 1.1055 4.0092 2.2245 3.2376 2.5518 4.1461 4.3577 3.7834 2.5901 3.7834 1.7747 4.5789 4.8904 2.3625 2.9974 4.3269 3.2111
H17 3.3713 2.1979 2.2222 3.9824 3.5358 1.1056 2.8366 3.5089 4.2711 2.4936 2.8998 2.3625 4.9876 4.3269 3.7628 4.5789 1.7747 3.8047 2.5901 3.8047 4.3577
H18 3.2588 2.1948 2.2245 3.2376 4.0092 1.1055 3.5084 2.7509 4.1461 2.5518 2.3625 2.9974 4.3269 3.2111 4.5789 4.8904 1.7747 4.3577 3.7834 2.5901 3.7834
H19 3.3713 2.1979 3.9824 3.5358 2.2222 3.5089 1.1056 2.8366 4.2711 2.4936 4.9876 4.3269 3.7628 4.5789 2.8998 2.3625 3.8047 4.3577 1.7747 3.8047 2.5901
H20 3.2588 2.1948 3.2376 4.0092 2.2245 2.7509 1.1055 3.5084 4.1461 2.5518 4.3269 3.2111 4.5789 4.8904 2.3625 2.9974 2.5901 3.7834 1.7747 4.3577 3.7834
H21 3.3713 2.1979 3.5358 2.2222 3.9824 2.8366 3.5089 1.1056 4.2711 2.4936 3.7628 4.5789 2.8998 2.3625 4.9876 4.3269 3.8047 2.5901 3.8047 4.3577 1.7747
H22 3.2588 2.1948 4.0092 2.2245 3.2376 3.5084 2.7509 1.1055 4.1461 2.5518 4.5789 4.8904 2.3625 2.9974 4.3269 3.2111 4.3577 3.7834 2.5901 3.7834 1.7747
Maximum atom distance is 4.9876Å 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 109.536 C1 C4 C8 109.536
C1 C5 C7 109.536 C2 C6 C3 109.536
C2 C7 C5 109.536 C2 C8 C4 109.536
C3 C1 C4 109.139 C3 C1 C5 109.139
C4 C1 C5 109.139 C6 C2 C7 109.139
C6 C2 C8 109.139 C7 C2 C8 109.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.730 C1 C3 H12 109.495
C1 C4 H13 109.730 C1 C4 H14 109.495
C1 C5 H15 109.730 C1 C5 H17 71.107
C2 C6 H17 109.730 C2 C6 H18 109.495
C2 C7 H19 109.730 C2 C7 H20 109.495
C2 C8 H21 109.730 C2 C8 H22 109.495
C3 C1 H9 109.801 C3 C6 H17 110.542
C3 C6 H18 110.729 C4 C1 H9 109.801
C4 C8 H21 110.541 C4 C8 H22 110.730
C5 C1 H9 109.801 C5 C7 H19 110.541
C5 C7 H20 110.729 C6 C2 H10 109.801
C6 C3 H11 110.542 C6 C3 H12 110.729
C7 C2 H10 109.801 C7 C5 H15 110.541
C7 C5 H16 110.730 C8 C2 H10 109.801
C8 C4 H13 110.541 C8 C4 H14 110.729
H11 C3 H12 106.767 H13 C4 H14 106.767
H15 C5 H16 106.767 H17 C6 H18 106.767
H19 C7 H20 106.767 H21 C8 H22 106.767

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