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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

CCD/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 1.3120   1.3120 0.0000 0.0000
C2 0.0000 0.0000 -1.3120   -1.3120 0.0000 0.0000
C3 -0.1074 1.4586 0.7800   0.7800 1.3176 0.6347
C4 1.3168 -0.6363 0.7800   0.7800 -1.2085 0.8237
C5 -1.2095 -0.8223 0.7800   0.7800 -0.1091 -1.4584
C6 0.1074 1.4586 -0.7800   -0.7800 1.2104 0.8208
C7 -1.3168 -0.6363 -0.7800   -0.7800 0.1056 -1.4587
C8 1.2095 -0.8223 -0.7800   -0.7800 -1.3161 0.6379
H9 0.0000 0.0000 2.4123   2.4123 0.0000 0.0000
H10 0.0000 0.0000 -2.4123   -2.4123 0.0000 0.0000
H11 0.6461 2.0921 1.2711   1.2711 1.4907 1.6038
H12 -1.1003 1.8623 1.0311   1.0311 2.1630 -0.0243
H13 1.4888 -1.6056 1.2711   1.2711 -2.1343 0.4891
H14 2.1630 0.0217 1.0311   1.0311 -1.0604 1.8853
H15 -2.1349 -0.4865 1.2711   1.2711 0.6436 -2.0929
H16 -1.0627 -1.8841 1.0311   1.0311 -1.1025 -1.8610
H17 -0.6461 2.0921 -1.2711   -1.2711 2.1355 0.4840
H18 1.1003 1.8623 -1.0311   -1.0311 1.0649 1.8828
H19 -1.4888 -1.6056 -1.2711   -1.2711 -0.6486 -2.0913
H20 -2.1630 0.0217 -1.0311   -1.0311 1.0981 -1.8636
H21 2.1349 -0.4865 -1.2711   -1.2711 -1.4868 1.6074
H22 1.0627 -1.8841 -1.0311   -1.0311 -2.1630 -0.0191
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 2.6241 1.5563 1.5563 1.5563 2.5526 2.5526 2.5526 1.1002 3.7243 2.1900 2.1813 2.1900 2.1813 2.1900 2.1813 3.3863 3.1890 3.3863 3.1890 3.3863 3.1890
C2 2.6241 2.5526 2.5526 2.5526 1.5563 1.5563 1.5563 3.7243 1.1002 3.3863 3.1890 3.3863 3.1890 3.3863 3.1890 2.1900 2.1813 2.1900 2.1813 2.1900 2.1813
C3 1.5563 2.5526 2.5331 2.5331 1.5747 2.8783 3.0610 2.1916 3.5114 1.1002 1.1009 3.4897 2.6985 2.8522 3.4855 2.2133 2.2140 3.9376 3.0936 3.6081 3.9778
C4 1.5563 2.5526 2.5331 2.5331 2.8783 3.0610 1.5747 2.1916 3.5114 2.8522 3.4855 1.1002 1.1009 3.4897 2.6985 3.9376 3.0936 3.6081 3.9778 2.2133 2.2140
C5 1.5563 2.5526 2.5331 2.5331 3.0610 1.5747 2.8783 2.1916 3.5114 3.4897 2.6985 2.8522 3.4855 1.1002 1.1009 3.6081 3.9778 2.2133 2.2140 3.9376 3.0936
C6 2.5526 1.5563 1.5747 2.8783 3.0610 2.5331 2.5331 3.5114 2.1916 2.2133 2.2140 3.9376 3.0936 3.6081 3.9778 1.1002 1.1009 3.4897 2.6985 2.8522 3.4855
C7 2.5526 1.5563 2.8783 3.0610 1.5747 2.5331 2.5331 3.5114 2.1916 3.9376 3.0936 3.6081 3.9778 2.2133 2.2140 2.8522 3.4855 1.1002 1.1009 3.4897 2.6985
C8 2.5526 1.5563 3.0610 1.5747 2.8783 2.5331 2.5331 3.5114 2.1916 3.6081 3.9778 2.2133 2.2140 3.9376 3.0936 3.4897 2.6985 2.8522 3.4855 1.1002 1.1009
H9 1.1002 3.7243 2.1916 2.1916 2.1916 3.5114 3.5114 3.5114 4.8245 2.4691 2.5664 2.4691 2.5664 2.4691 2.5664 4.2851 4.0665 4.2851 4.0665 4.2851 4.0665
H10 3.7243 1.1002 3.5114 3.5114 3.5114 2.1916 2.1916 2.1916 4.8245 4.2851 4.0665 4.2851 4.0665 4.2851 4.0665 2.4691 2.5664 2.4691 2.5664 2.4691 2.5664
H11 2.1900 3.3863 1.1002 2.8522 3.4897 2.2133 3.9376 3.6081 2.4691 4.2851 1.7778 3.7925 2.5778 3.7925 4.3345 2.8518 2.3579 4.9693 4.1807 3.9152 4.6135
H12 2.1813 3.1890 1.1009 3.4855 2.6985 2.2140 3.0936 3.9778 2.5664 4.0665 1.7778 4.3345 3.7466 2.5778 3.7466 2.3579 3.0159 4.1807 2.9614 4.6135 4.7924
H13 2.1900 3.3863 3.4897 1.1002 2.8522 3.9376 3.6081 2.2133 2.4691 4.2851 3.7925 4.3345 1.7778 3.7925 2.5778 4.9693 4.1807 3.9152 4.6135 2.8518 2.3579
H14 2.1813 3.1890 2.6985 1.1009 3.4855 3.0936 3.9778 2.2140 2.5664 4.0665 2.5778 3.7466 1.7778 4.3345 3.7466 4.1807 2.9614 4.6135 4.7924 2.3579 3.0159
H15 2.1900 3.3863 2.8522 3.4897 1.1002 3.6081 2.2133 3.9376 2.4691 4.2851 3.7925 2.5778 3.7925 4.3345 1.7778 3.9152 4.6135 2.8518 2.3579 4.9693 4.1807
H16 2.1813 3.1890 3.4855 2.6985 1.1009 3.9778 2.2140 3.0936 2.5664 4.0665 4.3345 3.7466 2.5778 3.7466 1.7778 4.6135 4.7924 2.3579 3.0159 4.1807 2.9614
H17 3.3863 2.1900 2.2133 3.9376 3.6081 1.1002 2.8522 3.4897 4.2851 2.4691 2.8518 2.3579 4.9693 4.1807 3.9152 4.6135 1.7778 3.7925 2.5778 3.7925 4.3345
H18 3.1890 2.1813 2.2140 3.0936 3.9778 1.1009 3.4855 2.6985 4.0665 2.5664 2.3579 3.0159 4.1807 2.9614 4.6135 4.7924 1.7778 4.3345 3.7466 2.5778 3.7466
H19 3.3863 2.1900 3.9376 3.6081 2.2133 3.4897 1.1002 2.8522 4.2851 2.4691 4.9693 4.1807 3.9152 4.6135 2.8518 2.3579 3.7925 4.3345 1.7778 3.7925 2.5778
H20 3.1890 2.1813 3.0936 3.9778 2.2140 2.6985 1.1009 3.4855 4.0665 2.5664 4.1807 2.9614 4.6135 4.7924 2.3579 3.0159 2.5778 3.7466 1.7778 4.3345 3.7466
H21 3.3863 2.1900 3.6081 2.2133 3.9376 2.8522 3.4897 1.1002 4.2851 2.4691 3.9152 4.6135 2.8518 2.3579 4.9693 4.1807 3.7925 2.5778 3.7925 4.3345 1.7778
H22 3.1890 2.1813 3.9778 2.2140 3.0936 3.4855 2.6985 1.1009 4.0665 2.5664 4.6135 4.7924 2.3579 3.0159 4.1807 2.9614 4.3345 3.7466 2.5778 3.7466 1.7778
Maximum atom distance is 4.9693Å 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 109.223 C1 C4 C8 109.223
C1 C5 C7 109.223 C2 C6 C3 109.223
C2 C7 C5 109.223 C2 C8 C4 109.223
C3 C1 C4 108.948 C3 C1 C5 108.948
C4 C1 C5 108.948 C6 C2 C7 108.948
C6 C2 C8 108.948 C7 C2 C8 108.948
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.869 C1 C3 H12 109.147
C1 C4 H13 109.869 C1 C4 H14 109.147
C1 C5 H15 109.869 C1 C5 H17 69.281
C2 C6 H17 109.869 C2 C6 H18 109.147
C2 C7 H19 109.869 C2 C7 H20 109.147
C2 C8 H21 109.869 C2 C8 H22 109.147
C3 C1 H9 109.990 C3 C6 H17 110.416
C3 C6 H18 110.425 C4 C1 H9 109.990
C4 C8 H21 110.416 C4 C8 H22 110.425
C5 C1 H9 109.990 C5 C7 H19 110.416
C5 C7 H20 110.425 C6 C2 H10 109.990
C6 C3 H11 110.416 C6 C3 H12 110.425
C7 C2 H10 109.990 C7 C5 H15 110.416
C7 C5 H16 110.425 C8 C2 H10 109.990
C8 C4 H13 110.416 C8 C4 H14 110.425
H11 C3 H12 107.739 H13 C4 H14 107.739
H15 C5 H16 107.739 H17 C6 H18 107.739
H19 C7 H20 107.739 H21 C8 H22 107.739

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