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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

BLYP/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 1.3147   1.3147 0.0000 0.0000
C2 0.0000 0.0000 -1.3147   -1.3147 0.0000 -0.0000
C3 -0.0261 1.4690 0.7897   0.7897 -1.4690 0.0261
C4 1.2852 -0.7119 0.7897   0.7897 0.7119 -1.2852
C5 -1.2591 -0.7571 0.7897   0.7897 0.7571 1.2591
C6 0.0261 1.4690 -0.7897   -0.7897 -1.4690 -0.0261
C7 -1.2852 -0.7119 -0.7897   -0.7897 0.7119 1.2852
C8 1.2591 -0.7571 -0.7897   -0.7897 0.7571 -1.2591
H9 0.0000 0.0000 2.4191   2.4191 0.0000 0.0000
H10 0.0000 0.0000 -2.4191   -2.4191 0.0000 -0.0000
H11 0.8341 2.0226 1.2041   1.2041 -2.0226 -0.8341
H12 -0.9457 1.9659 1.1449   1.1449 -1.9659 0.9457
H13 1.3346 -1.7336 1.2041   1.2041 1.7336 -1.3346
H14 2.1754 -0.1640 1.1449   1.1449 0.1640 -2.1754
H15 -2.1687 -0.2890 1.2041   1.2041 0.2890 2.1687
H16 -1.2297 -1.8020 1.1449   1.1449 1.8020 1.2297
H17 -0.8341 2.0226 -1.2041   -1.2041 -2.0226 0.8341
H18 0.9457 1.9659 -1.1449   -1.1449 -1.9659 -0.9457
H19 -1.3346 -1.7336 -1.2041   -1.2041 1.7336 1.3346
H20 -2.1754 -0.1640 -1.1449   -1.1449 0.1640 2.1754
H21 2.1687 -0.2890 -1.2041   -1.2041 0.2890 -2.1687
H22 1.2297 -1.8020 -1.1449   -1.1449 1.8020 -1.2297
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 2.6295 1.5602 1.5602 1.5602 2.5666 2.5666 2.5666 1.1043 3.7338 2.1906 2.1882 2.1906 2.1882 2.1906 2.1882 3.3363 3.2877 3.3363 3.2877 3.3363 3.2877
C2 2.6295 2.5666 2.5666 2.5666 1.5602 1.5602 1.5602 3.7338 1.1043 3.3363 3.2877 3.3363 3.2877 3.3363 3.2877 2.1906 2.1882 2.1906 2.1882 2.1906 2.1882
C3 1.5602 2.5666 2.5447 2.5447 1.5803 2.9726 3.0170 2.1939 3.5292 1.1037 1.1040 3.5043 2.7639 2.8022 3.5034 2.2214 2.2213 3.9930 3.3209 3.4471 4.0024
C4 1.5602 2.5666 2.5447 2.5447 2.9726 3.0170 1.5803 2.1939 3.5292 2.8022 3.5034 1.1037 1.1040 3.5043 2.7639 3.9930 3.3209 3.4471 4.0024 2.2214 2.2213
C5 1.5602 2.5666 2.5447 2.5447 3.0170 1.5803 2.9726 2.1939 3.5292 3.5043 2.7639 2.8022 3.5034 1.1037 1.1040 3.4471 4.0024 2.2214 2.2213 3.9930 3.3209
C6 2.5666 1.5602 1.5803 2.9726 3.0170 2.5447 2.5447 3.5292 2.1939 2.2214 2.2213 3.9930 3.3209 3.4471 4.0024 1.1037 1.1040 3.5043 2.7639 2.8022 3.5034
C7 2.5666 1.5602 2.9726 3.0170 1.5803 2.5447 2.5447 3.5292 2.1939 3.9930 3.3209 3.4471 4.0024 2.2214 2.2213 2.8022 3.5034 1.1037 1.1040 3.5043 2.7639
C8 2.5666 1.5602 3.0170 1.5803 2.9726 2.5447 2.5447 3.5292 2.1939 3.4471 4.0024 2.2214 2.2213 3.9930 3.3209 3.5043 2.7639 2.8022 3.5034 1.1037 1.1040
H9 1.1043 3.7338 2.1939 2.1939 2.1939 3.5292 3.5292 3.5292 4.8382 2.5026 2.5264 2.5026 2.5264 2.5026 2.5264 4.2325 4.1787 4.2325 4.1787 4.2325 4.1787
H10 3.7338 1.1043 3.5292 3.5292 3.5292 2.1939 2.1939 2.1939 4.8382 4.2325 4.1787 4.2325 4.1787 4.2325 4.1787 2.5026 2.5264 2.5026 2.5264 2.5026 2.5264
H11 2.1906 3.3363 1.1037 2.8022 3.5043 2.2214 3.9930 3.4471 2.5026 4.2325 1.7817 3.7894 2.5659 3.7894 4.3463 2.9295 2.3523 4.9610 4.3995 3.5949 4.5057
H12 2.1882 3.2877 1.1040 3.5034 2.7639 2.2213 3.3209 4.0024 2.5264 4.1787 1.7817 4.3463 3.7786 2.5659 3.7786 2.3523 2.9699 4.3995 3.3603 4.5057 4.9166
H13 2.1906 3.3363 3.5043 1.1037 2.8022 3.9930 3.4471 2.2214 2.5026 4.2325 3.7894 4.3463 1.7817 3.7894 2.5659 4.9610 4.3995 3.5949 4.5057 2.9295 2.3523
H14 2.1882 3.2877 2.7639 1.1040 3.5034 3.3209 4.0024 2.2213 2.5264 4.1787 2.5659 3.7786 1.7817 4.3463 3.7786 4.3995 3.3603 4.5057 4.9166 2.3523 2.9699
H15 2.1906 3.3363 2.8022 3.5043 1.1037 3.4471 2.2214 3.9930 2.5026 4.2325 3.7894 2.5659 3.7894 4.3463 1.7817 3.5949 4.5057 2.9295 2.3523 4.9610 4.3995
H16 2.1882 3.2877 3.5034 2.7639 1.1040 4.0024 2.2213 3.3209 2.5264 4.1787 4.3463 3.7786 2.5659 3.7786 1.7817 4.5057 4.9166 2.3523 2.9699 4.3995 3.3603
H17 3.3363 2.1906 2.2214 3.9930 3.4471 1.1037 2.8022 3.5043 4.2325 2.5026 2.9295 2.3523 4.9610 4.3995 3.5949 4.5057 1.7817 3.7894 2.5659 3.7894 4.3463
H18 3.2877 2.1882 2.2213 3.3209 4.0024 1.1040 3.5034 2.7639 4.1787 2.5264 2.3523 2.9699 4.3995 3.3603 4.5057 4.9166 1.7817 4.3463 3.7786 2.5659 3.7786
H19 3.3363 2.1906 3.9930 3.4471 2.2214 3.5043 1.1037 2.8022 4.2325 2.5026 4.9610 4.3995 3.5949 4.5057 2.9295 2.3523 3.7894 4.3463 1.7817 3.7894 2.5659
H20 3.2877 2.1882 3.3209 4.0024 2.2213 2.7639 1.1040 3.5034 4.1787 2.5264 4.3995 3.3603 4.5057 4.9166 2.3523 2.9699 2.5659 3.7786 1.7817 4.3463 3.7786
H21 3.3363 2.1906 3.4471 2.2214 3.9930 2.8022 3.5043 1.1037 4.2325 2.5026 3.5949 4.5057 2.9295 2.3523 4.9610 4.3995 3.7894 2.5659 3.7894 4.3463 1.7817
H22 3.2877 2.1882 4.0024 2.2213 3.3209 3.5034 2.7639 1.1040 4.1787 2.5264 4.5057 4.9166 2.3523 2.9699 4.3995 3.3603 4.3463 3.7786 2.5659 3.7786 1.7817
Maximum atom distance is 4.9610Å between atoms H11 and H19.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.618 C1 C4 C8 109.618
C1 C5 C7 109.618 C2 C6 C3 109.618
C2 C7 C5 109.618 C2 C8 C4 109.618
C3 C1 C4 109.279 C3 C1 C5 109.278
C4 C1 C5 109.278 C6 C2 C7 109.279
C6 C2 C8 109.278 C7 C2 C8 109.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.444 C1 C3 H12 109.241
C1 C4 H13 109.445 C1 C4 H14 109.241
C1 C5 H15 109.444 C1 C5 H17 72.771
C2 C6 H17 109.444 C2 C6 H18 109.241
C2 C7 H19 109.445 C2 C7 H20 109.241
C2 C8 H21 109.444 C2 C8 H22 109.241
C3 C1 H9 109.663 C3 C6 H17 110.453
C3 C6 H18 110.431 C4 C1 H9 109.663
C4 C8 H21 110.453 C4 C8 H22 110.431
C5 C1 H9 109.663 C5 C7 H19 110.453
C5 C7 H20 110.431 C6 C2 H10 109.663
C6 C3 H11 110.453 C6 C3 H12 110.431
C7 C2 H10 109.663 C7 C5 H15 110.453
C7 C5 H16 110.431 C8 C2 H10 109.663
C8 C4 H13 110.453 C8 C4 H14 110.431
H11 C3 H12 107.617 H13 C4 H14 107.617
H15 C5 H16 107.617 H17 C6 H18 107.617
H19 C7 H20 107.617 H21 C8 H22 107.617

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