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Geometry for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene) 1Ag D2H

1910171554
InChI=1S/C6H8/c1-2-6-4-3-5(1)6/h1-4H2 INChIKey=XIEBQIWVIRKPGE-UHFFFAOYSA-N

CISD/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6605 0.0000   0.0000 0.6605 0.0000
C2 0.0000 -0.6605 0.0000   0.0000 -0.6605 0.0000
C3 1.5529 -0.8211 0.0000   1.5529 -0.8211 0.0000
C4 1.5529 0.8211 0.0000   1.5529 0.8211 0.0000
C5 -1.5529 0.8211 0.0000   -1.5529 0.8211 0.0000
C6 -1.5529 -0.8211 0.0000   -1.5529 -0.8211 0.0000
H7 -1.9885 -1.2588 0.8967   -1.9885 -1.2588 0.8967
H8 -1.9885 -1.2588 -0.8967   -1.9885 -1.2588 -0.8967
H9 -1.9885 1.2588 0.8967   -1.9885 1.2588 0.8967
H10 -1.9885 1.2588 -0.8967   -1.9885 1.2588 -0.8967
H11 1.9885 -1.2588 0.8967   1.9885 -1.2588 0.8967
H12 1.9885 -1.2588 -0.8967   1.9885 -1.2588 -0.8967
H13 1.9885 1.2588 0.8967   1.9885 1.2588 0.8967
H14 1.9885 1.2588 -0.8967   1.9885 1.2588 -0.8967
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3209 2.1463 1.5612 1.5612 2.1463 2.9055 2.9055 2.2619 2.2619 2.9055 2.9055 2.2619 2.2619
C2 1.3209 1.5612 2.1463 2.1463 1.5612 2.2619 2.2619 2.9055 2.9055 2.2619 2.2619 2.9055 2.9055
C3 2.1463 1.5612 1.6423 3.5133 3.1058 3.6793 3.6793 4.2038 4.2038 1.0887 1.0887 2.3065 2.3065
C4 1.5612 2.1463 1.6423 3.1058 3.5133 4.2038 4.2038 3.6793 3.6793 2.3065 2.3065 1.0887 1.0887
C5 1.5612 2.1463 3.5133 3.1058 1.6423 2.3065 2.3065 1.0887 1.0887 4.2038 4.2038 3.6793 3.6793
C6 2.1463 1.5612 3.1058 3.5133 1.6423 1.0887 1.0887 2.3065 2.3065 3.6793 3.6793 4.2038 4.2038
H7 2.9055 2.2619 3.6793 4.2038 2.3065 1.0887 1.7933 2.5176 3.0910 3.9770 4.3626 4.7069 5.0370
H8 2.9055 2.2619 3.6793 4.2038 2.3065 1.0887 1.7933 3.0910 2.5176 4.3626 3.9770 5.0370 4.7069
H9 2.2619 2.9055 4.2038 3.6793 1.0887 2.3065 2.5176 3.0910 1.7933 4.7069 5.0370 3.9770 4.3626
H10 2.2619 2.9055 4.2038 3.6793 1.0887 2.3065 3.0910 2.5176 1.7933 5.0370 4.7069 4.3626 3.9770
H11 2.9055 2.2619 1.0887 2.3065 4.2038 3.6793 3.9770 4.3626 4.7069 5.0370 1.7933 2.5176 3.0910
H12 2.9055 2.2619 1.0887 2.3065 4.2038 3.6793 4.3626 3.9770 5.0370 4.7069 1.7933 3.0910 2.5176
H13 2.2619 2.9055 2.3065 1.0887 3.6793 4.2038 4.7069 5.0370 3.9770 4.3626 2.5176 3.0910 1.7933
H14 2.2619 2.9055 2.3065 1.0887 3.6793 4.2038 5.0370 4.7069 4.3626 3.9770 3.0910 2.5176 1.7933
Maximum atom distance is 5.0370Å between atoms H7 and H14.
picture of Bicyclo[2.2.0]hex-1(4)-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 95.907 C1 C2 C6 95.907
C1 C4 C3 84.093 C1 C5 C6 84.093
C2 C1 C4 95.907 C2 C1 C5 95.907
C2 C3 C4 84.093 C2 C6 C5 84.093
C3 C2 C6 168.186 C4 C1 C5 168.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H13 116.061 C1 C4 H14 116.061
C1 C5 H9 116.061 C1 C5 H10 116.061
C2 C3 H11 116.061 C2 C3 H12 116.061
C2 C6 H7 116.061 C2 C6 H8 116.061
C3 C4 H13 113.705 C3 C4 H14 113.705
C4 C3 H11 113.705 C4 C3 H12 113.705
C5 C6 H7 113.705 C5 C6 H8 113.705
C6 C5 H9 113.705 C6 C5 H10 113.705
H7 C6 H8 110.894 H9 C5 H10 110.894
H11 C3 H12 110.894 H13 C4 H14 110.894

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