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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/SDD


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3059   1.3059 0.0000 0.0000
C2 0.0000 0.0000 -1.3059   -1.3059 0.0000 0.0000
C3 -0.0239 1.4602 0.7833   0.7833 1.4178 0.3502
C4 1.2766 -0.7094 0.7833   0.7833 -1.0122 1.0528
C5 -1.2527 -0.7508 0.7833   0.7833 -0.4056 -1.4030
C6 0.0239 1.4602 -0.7833   -0.7833 1.4056 0.3965
C7 -1.2766 -0.7094 -0.7833   -0.7833 -0.3594 -1.4155
C8 1.2527 -0.7508 -0.7833   -0.7833 -1.0462 1.0190
H9 0.0000 0.0000 2.4058   2.4058 0.0000 0.0000
H10 0.0000 0.0000 -2.4058   -2.4058 0.0000 0.0000
H11 0.8295 2.0154 1.1970   1.1970 1.7363 1.3172
H12 -0.9326 1.9632 1.1430   1.1430 2.1364 -0.3997
H13 1.3307 -1.7260 1.1970   1.1970 -2.0089 0.8451
H14 2.1665 -0.1739 1.1430   1.1430 -0.7220 2.0500
H15 -2.1601 -0.2894 1.1970   1.1970 0.2726 -2.1623
H16 -1.2338 -1.7893 1.1430   1.1430 -1.4143 -1.6503
H17 -0.8295 2.0154 -1.1970   -1.1970 2.1605 -0.2866
H18 0.9326 1.9632 -1.1430   -1.1430 1.6595 1.4036
H19 -1.3307 -1.7260 -1.1970   -1.1970 -1.3284 -1.7277
H20 -2.1665 -0.1739 -1.1430   -1.1430 0.3858 -2.1389
H21 2.1601 -0.2894 -1.1970   -1.1970 -0.8320 2.0143
H22 1.2338 -1.7893 -1.1430   -1.1430 -2.0453 0.7353
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 2.6118 1.5511 1.5511 1.5511 2.5490 2.5490 2.5490 1.0998 3.7117 2.1821 2.1796 2.1821 2.1796 2.1821 2.1796 3.3188 3.2743 3.3188 3.2743 3.3188 3.2743
C2 2.6118 2.5490 2.5490 2.5490 1.5511 1.5511 1.5511 3.7117 1.0998 3.3188 3.2743 3.3188 3.2743 3.3188 3.2743 2.1821 2.1796 2.1821 2.1796 2.1821 2.1796
C3 1.5511 2.5490 2.5296 2.5296 1.5673 2.9548 2.9954 2.1830 3.5075 1.0989 1.0991 3.4869 2.7564 2.7921 3.4861 2.2088 2.2087 3.9726 3.3123 3.4282 3.9814
C4 1.5511 2.5490 2.5296 2.5296 2.9548 2.9954 1.5673 2.1830 3.5075 2.7921 3.4861 1.0989 1.0991 3.4869 2.7564 3.9726 3.3123 3.4282 3.9814 2.2088 2.2087
C5 1.5511 2.5490 2.5296 2.5296 2.9954 1.5673 2.9548 2.1830 3.5075 3.4869 2.7564 2.7921 3.4861 1.0989 1.0991 3.4282 3.9814 2.2088 2.2087 3.9726 3.3123
C6 2.5490 1.5511 1.5673 2.9548 2.9954 2.5296 2.5296 3.5075 2.1830 2.2088 2.2087 3.9726 3.3123 3.4282 3.9814 1.0989 1.0991 3.4869 2.7564 2.7921 3.4861
C7 2.5490 1.5511 2.9548 2.9954 1.5673 2.5296 2.5296 3.5075 2.1830 3.9726 3.3123 3.4282 3.9814 2.2088 2.2087 2.7921 3.4861 1.0989 1.0991 3.4869 2.7564
C8 2.5490 1.5511 2.9954 1.5673 2.9548 2.5296 2.5296 3.5075 2.1830 3.4282 3.9814 2.2088 2.2087 3.9726 3.3123 3.4869 2.7564 2.7921 3.4861 1.0989 1.0991
H9 1.0998 3.7117 2.1830 2.1830 2.1830 3.5075 3.5075 3.5075 4.8115 2.4922 2.5137 2.4922 2.5137 2.4922 2.5137 4.2107 4.1614 4.2107 4.1614 4.2107 4.1614
H10 3.7117 1.0998 3.5075 3.5075 3.5075 2.1830 2.1830 2.1830 4.8115 4.2107 4.1614 4.2107 4.1614 4.2107 4.1614 2.4922 2.5137 2.4922 2.5137 2.4922 2.5137
H11 2.1821 3.3188 1.0989 2.7921 3.4869 2.2088 3.9726 3.4282 2.4922 4.2107 1.7637 3.7749 2.5658 3.7749 4.3285 2.9126 2.3428 4.9392 4.3868 3.5796 4.4849
H12 2.1796 3.2743 1.0991 3.4861 2.7564 2.2087 3.3123 3.9814 2.5137 4.1614 1.7637 4.3285 3.7645 2.5658 3.7645 2.3428 2.9504 4.3868 3.3638 4.4849 4.8990
H13 2.1821 3.3188 3.4869 1.0989 2.7921 3.9726 3.4282 2.2088 2.4922 4.2107 3.7749 4.3285 1.7637 3.7749 2.5658 4.9392 4.3868 3.5796 4.4849 2.9126 2.3428
H14 2.1796 3.2743 2.7564 1.0991 3.4861 3.3123 3.9814 2.2087 2.5137 4.1614 2.5658 3.7645 1.7637 4.3285 3.7645 4.3868 3.3638 4.4849 4.8990 2.3428 2.9504
H15 2.1821 3.3188 2.7921 3.4869 1.0989 3.4282 2.2088 3.9726 2.4922 4.2107 3.7749 2.5658 3.7749 4.3285 1.7637 3.5796 4.4849 2.9126 2.3428 4.9392 4.3868
H16 2.1796 3.2743 3.4861 2.7564 1.0991 3.9814 2.2087 3.3123 2.5137 4.1614 4.3285 3.7645 2.5658 3.7645 1.7637 4.4849 4.8990 2.3428 2.9504 4.3868 3.3638
H17 3.3188 2.1821 2.2088 3.9726 3.4282 1.0989 2.7921 3.4869 4.2107 2.4922 2.9126 2.3428 4.9392 4.3868 3.5796 4.4849 1.7637 3.7749 2.5658 3.7749 4.3285
H18 3.2743 2.1796 2.2087 3.3123 3.9814 1.0991 3.4861 2.7564 4.1614 2.5137 2.3428 2.9504 4.3868 3.3638 4.4849 4.8990 1.7637 4.3285 3.7645 2.5658 3.7645
H19 3.3188 2.1821 3.9726 3.4282 2.2088 3.4869 1.0989 2.7921 4.2107 2.4922 4.9392 4.3868 3.5796 4.4849 2.9126 2.3428 3.7749 4.3285 1.7637 3.7749 2.5658
H20 3.2743 2.1796 3.3123 3.9814 2.2087 2.7564 1.0991 3.4861 4.1614 2.5137 4.3868 3.3638 4.4849 4.8990 2.3428 2.9504 2.5658 3.7645 1.7637 4.3285 3.7645
H21 3.3188 2.1821 3.4282 2.2088 3.9726 2.7921 3.4869 1.0989 4.2107 2.4922 3.5796 4.4849 2.9126 2.3428 4.9392 4.3868 3.7749 2.5658 3.7749 4.3285 1.7637
H22 3.2743 2.1796 3.9814 2.2087 3.3123 3.4861 2.7564 1.0991 4.1614 2.5137 4.4849 4.8990 2.3428 2.9504 4.3868 3.3638 4.3285 3.7645 2.5658 3.7645 1.7637
Maximum atom distance is 4.9392Å 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 109.652 C1 C4 C8 109.652
C1 C5 C7 109.652 C2 C6 C3 109.652
C2 C7 C5 109.652 C2 C8 C4 109.652
C3 C1 C4 109.251 C3 C1 C5 109.251
C4 C1 C5 109.251 C6 C2 C7 109.251
C6 C2 C8 109.251 C7 C2 C8 109.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.679 C1 C3 H12 109.465
C1 C4 H13 109.679 C1 C4 H14 109.465
C1 C5 H15 109.679 C1 C5 H17 72.804
C2 C6 H17 109.679 C2 C6 H18 109.465
C2 C7 H19 109.679 C2 C7 H20 109.465
C2 C8 H21 109.679 C2 C8 H22 109.465
C3 C1 H9 109.691 C3 C6 H17 110.646
C3 C6 H18 110.631 C4 C1 H9 109.690
C4 C8 H21 110.646 C4 C8 H22 110.631
C5 C1 H9 109.690 C5 C7 H19 110.646
C5 C7 H20 110.631 C6 C2 H10 109.691
C6 C3 H11 110.646 C6 C3 H12 110.631
C7 C2 H10 109.690 C7 C5 H15 110.646
C7 C5 H16 110.631 C8 C2 H10 109.690
C8 C4 H13 110.646 C8 C4 H14 110.631
H11 C3 H12 106.719 H13 C4 H14 106.719
H15 C5 H16 106.719 H17 C6 H18 106.719
H19 C7 H20 106.719 H21 C8 H22 106.719

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