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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

QCISD/6-31G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2960   0.0000 -1.2960 -0.0000
C2 0.0000 0.0000 -1.2960   -0.0000 1.2960 0.0000
C3 -0.1059 1.4410 0.7689   1.4410 -0.7689 -0.1059
C4 1.3009 -0.6288 0.7689   -0.6288 -0.7689 1.3009
C5 -1.1950 -0.8123 0.7689   -0.8123 -0.7689 -1.1950
C6 0.1059 1.4410 -0.7689   1.4410 0.7689 0.1059
C7 -1.3009 -0.6288 -0.7689   -0.6288 0.7689 -1.3009
C8 1.1950 -0.8123 -0.7689   -0.8123 0.7689 1.1950
H9 0.0000 0.0000 2.3956   0.0000 -2.3956 -0.0000
H10 0.0000 0.0000 -2.3956   -0.0000 2.3956 0.0000
H11 0.6362 2.0822 1.2650   2.0822 -1.2650 0.6362
H12 -1.0941 1.8504 1.0255   1.8504 -1.0255 -1.0941
H13 1.4851 -1.5921 1.2650   -1.5921 -1.2650 1.4851
H14 2.1495 0.0224 1.0255   0.0224 -1.0255 2.1495
H15 -2.1213 -0.4901 1.2650   -0.4901 -1.2650 -2.1213
H16 -1.0554 -1.8727 1.0255   -1.8727 -1.0255 -1.0554
H17 -0.6362 2.0822 -1.2650   2.0822 1.2650 -0.6362
H18 1.0941 1.8504 -1.0255   1.8504 1.0255 1.0941
H19 -1.4851 -1.5921 -1.2650   -1.5921 1.2650 -1.4851
H20 -2.1495 0.0224 -1.0255   0.0224 1.0255 -2.1495
H21 2.1213 -0.4901 -1.2650   -0.4901 1.2650 2.1213
H22 1.0554 -1.8727 -1.0255   -1.8727 1.0255 1.0554
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 2.5921 1.5381 1.5381 1.5381 2.5203 2.5203 2.5203 1.0995 3.6916 2.1774 2.1666 2.1774 2.1666 2.1774 2.1666 3.3614 3.1639 3.3614 3.1639 3.3614 3.1639
C2 2.5921 2.5203 2.5203 2.5203 1.5381 1.5381 1.5381 3.6916 1.0995 3.3614 3.1639 3.3614 3.1639 3.3614 3.1639 2.1774 2.1666 2.1774 2.1666 2.1774 2.1666
C3 1.5381 2.5203 2.5027 2.5027 1.5524 2.8420 3.0224 2.1757 3.4788 1.0991 1.1000 3.4608 2.6769 2.8350 3.4566 2.1975 2.1972 3.9036 3.0674 3.5814 3.9433
C4 1.5381 2.5203 2.5027 2.5027 2.8420 3.0224 1.5524 2.1757 3.4788 2.8350 3.4566 1.0991 1.1000 3.4608 2.6769 3.9036 3.0674 3.5814 3.9433 2.1975 2.1972
C5 1.5381 2.5203 2.5027 2.5027 3.0224 1.5524 2.8420 2.1757 3.4788 3.4608 2.6769 2.8350 3.4566 1.0991 1.1000 3.5814 3.9433 2.1975 2.1972 3.9036 3.0674
C6 2.5203 1.5381 1.5524 2.8420 3.0224 2.5027 2.5027 3.4788 2.1757 2.1975 2.1972 3.9036 3.0674 3.5814 3.9433 1.0991 1.1000 3.4608 2.6769 2.8350 3.4566
C7 2.5203 1.5381 2.8420 3.0224 1.5524 2.5027 2.5027 3.4788 2.1757 3.9036 3.0674 3.5814 3.9433 2.1975 2.1972 2.8350 3.4566 1.0991 1.1000 3.4608 2.6769
C8 2.5203 1.5381 3.0224 1.5524 2.8420 2.5027 2.5027 3.4788 2.1757 3.5814 3.9433 2.1975 2.1972 3.9036 3.0674 3.4608 2.6769 2.8350 3.4566 1.0991 1.1000
H9 1.0995 3.6916 2.1757 2.1757 2.1757 3.4788 3.4788 3.4788 4.7912 2.4533 2.5492 2.4533 2.5492 2.4533 2.5492 4.2591 4.0404 4.2591 4.0404 4.2591 4.0404
H10 3.6916 1.0995 3.4788 3.4788 3.4788 2.1757 2.1757 2.1757 4.7912 4.2591 4.0404 4.2591 4.0404 4.2591 4.0404 2.4533 2.5492 2.4533 2.5492 2.4533 2.5492
H11 2.1774 3.3614 1.0991 2.8350 3.4608 2.1975 3.9036 3.5814 2.4533 4.2591 1.7622 3.7710 2.5672 3.7710 4.3082 2.8319 2.3472 4.9397 4.1532 3.9016 4.5895
H12 2.1666 3.1639 1.1000 3.4566 2.6769 2.1972 3.0674 3.9433 2.5492 4.0404 1.7622 4.3082 3.7233 2.5672 3.7233 2.3472 2.9992 4.1532 2.9431 4.5895 4.7632
H13 2.1774 3.3614 3.4608 1.0991 2.8350 3.9036 3.5814 2.1975 2.4533 4.2591 3.7710 4.3082 1.7622 3.7710 2.5672 4.9397 4.1532 3.9016 4.5895 2.8319 2.3472
H14 2.1666 3.1639 2.6769 1.1000 3.4566 3.0674 3.9433 2.1972 2.5492 4.0404 2.5672 3.7233 1.7622 4.3082 3.7233 4.1532 2.9431 4.5895 4.7632 2.3472 2.9992
H15 2.1774 3.3614 2.8350 3.4608 1.0991 3.5814 2.1975 3.9036 2.4533 4.2591 3.7710 2.5672 3.7710 4.3082 1.7622 3.9016 4.5895 2.8319 2.3472 4.9397 4.1532
H16 2.1666 3.1639 3.4566 2.6769 1.1000 3.9433 2.1972 3.0674 2.5492 4.0404 4.3082 3.7233 2.5672 3.7233 1.7622 4.5895 4.7632 2.3472 2.9992 4.1532 2.9431
H17 3.3614 2.1774 2.1975 3.9036 3.5814 1.0991 2.8350 3.4608 4.2591 2.4533 2.8319 2.3472 4.9397 4.1532 3.9016 4.5895 1.7622 3.7710 2.5672 3.7710 4.3082
H18 3.1639 2.1666 2.1972 3.0674 3.9433 1.1000 3.4566 2.6769 4.0404 2.5492 2.3472 2.9992 4.1532 2.9431 4.5895 4.7632 1.7622 4.3082 3.7233 2.5672 3.7233
H19 3.3614 2.1774 3.9036 3.5814 2.1975 3.4608 1.0991 2.8350 4.2591 2.4533 4.9397 4.1532 3.9016 4.5895 2.8319 2.3472 3.7710 4.3082 1.7622 3.7710 2.5672
H20 3.1639 2.1666 3.0674 3.9433 2.1972 2.6769 1.1000 3.4566 4.0404 2.5492 4.1532 2.9431 4.5895 4.7632 2.3472 2.9992 2.5672 3.7233 1.7622 4.3082 3.7233
H21 3.3614 2.1774 3.5814 2.1975 3.9036 2.8350 3.4608 1.0991 4.2591 2.4533 3.9016 4.5895 2.8319 2.3472 4.9397 4.1532 3.7710 2.5672 3.7710 4.3082 1.7622
H22 3.1639 2.1666 3.9433 2.1972 3.0674 3.4566 2.6769 1.1000 4.0404 2.5492 4.5895 4.7632 2.3472 2.9992 4.1532 2.9431 4.3082 3.7233 2.5672 3.7233 1.7622
Maximum atom distance is 4.9397Å 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 109.275 C1 C4 C8 109.275
C1 C5 C7 109.275 C2 C6 C3 109.275
C2 C7 C5 109.275 C2 C8 C4 109.275
C3 C1 C4 108.894 C3 C1 C5 108.894
C4 C1 C5 108.894 C6 C2 C7 108.894
C6 C2 C8 108.894 C7 C2 C8 108.894
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.205 C1 C3 H12 109.306
C1 C4 H13 110.205 C1 C4 H14 109.306
C1 C5 H15 110.205 C1 C5 H17 69.305
C2 C6 H17 110.205 C2 C6 H18 109.306
C2 C7 H19 110.205 C2 C7 H20 109.306
C2 C8 H21 110.205 C2 C8 H22 109.306
C3 C1 H9 110.042 C3 C6 H17 110.789
C3 C6 H18 110.711 C4 C1 H9 110.042
C4 C8 H21 110.789 C4 C8 H22 110.712
C5 C1 H9 110.042 C5 C7 H19 110.789
C5 C7 H20 110.712 C6 C2 H10 110.042
C6 C3 H11 110.789 C6 C3 H12 110.711
C7 C2 H10 110.042 C7 C5 H15 110.789
C7 C5 H16 110.712 C8 C2 H10 110.042
C8 C4 H13 110.789 C8 C4 H14 110.712
H11 C3 H12 106.517 H13 C4 H14 106.517
H15 C5 H16 106.517 H17 C6 H18 106.517
H19 C7 H20 106.517 H21 C8 H22 106.517

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