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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

B3PW91/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6647 0.0000   0.0000 0.6647 0.0000
C2 0.0000 -0.6647 0.0000   0.0000 -0.6647 0.0000
C3 1.5439 -0.8153 0.0000   1.5439 -0.8153 0.0000
C4 1.5439 0.8153 0.0000   1.5439 0.8153 0.0000
C5 -1.5439 0.8153 0.0000   -1.5439 0.8153 0.0000
C6 -1.5439 -0.8153 0.0000   -1.5439 -0.8153 0.0000
H7 -1.9821 -1.2540 0.9017   -1.9821 -1.2540 0.9017
H8 -1.9821 -1.2540 -0.9017   -1.9821 -1.2540 -0.9017
H9 -1.9821 1.2540 0.9017   -1.9821 1.2540 0.9017
H10 -1.9821 1.2540 -0.9017   -1.9821 1.2540 -0.9017
H11 1.9821 -1.2540 0.9017   1.9821 -1.2540 0.9017
H12 1.9821 -1.2540 -0.9017   1.9821 -1.2540 -0.9017
H13 1.9821 1.2540 0.9017   1.9821 1.2540 0.9017
H14 1.9821 1.2540 -0.9017   1.9821 1.2540 -0.9017
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3295 2.1388 1.5513 1.5513 2.1388 2.9023 2.9023 2.2559 2.2559 2.9023 2.9023 2.2559 2.2559
C2 1.3295 1.5513 2.1388 2.1388 1.5513 2.2559 2.2559 2.9023 2.9023 2.2559 2.2559 2.9023 2.9023
C3 2.1388 1.5513 1.6306 3.4920 3.0879 3.6659 3.6659 4.1866 4.1866 1.0943 1.0943 2.2993 2.2993
C4 1.5513 2.1388 1.6306 3.0879 3.4920 4.1866 4.1866 3.6659 3.6659 2.2993 2.2993 1.0943 1.0943
C5 1.5513 2.1388 3.4920 3.0879 1.6306 2.2993 2.2993 1.0943 1.0943 4.1866 4.1866 3.6659 3.6659
C6 2.1388 1.5513 3.0879 3.4920 1.6306 1.0943 1.0943 2.2993 2.2993 3.6659 3.6659 4.1866 4.1866
H7 2.9023 2.2559 3.6659 4.1866 2.2993 1.0943 1.8034 2.5079 3.0890 3.9642 4.3551 4.6909 5.0256
H8 2.9023 2.2559 3.6659 4.1866 2.2993 1.0943 1.8034 3.0890 2.5079 4.3551 3.9642 5.0256 4.6909
H9 2.2559 2.9023 4.1866 3.6659 1.0943 2.2993 2.5079 3.0890 1.8034 4.6909 5.0256 3.9642 4.3551
H10 2.2559 2.9023 4.1866 3.6659 1.0943 2.2993 3.0890 2.5079 1.8034 5.0256 4.6909 4.3551 3.9642
H11 2.9023 2.2559 1.0943 2.2993 4.1866 3.6659 3.9642 4.3551 4.6909 5.0256 1.8034 2.5079 3.0890
H12 2.9023 2.2559 1.0943 2.2993 4.1866 3.6659 4.3551 3.9642 5.0256 4.6909 1.8034 3.0890 2.5079
H13 2.2559 2.9023 2.2993 1.0943 3.6659 4.1866 4.6909 5.0256 3.9642 4.3551 2.5079 3.0890 1.8034
H14 2.2559 2.9023 2.2993 1.0943 3.6659 4.1866 5.0256 4.6909 4.3551 3.9642 3.0890 2.5079 1.8034
Maximum atom distance is 5.0256Å 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 95.569 C1 C2 C6 95.569
C1 C4 C3 84.431 C1 C5 C6 84.431
C2 C1 C4 95.569 C2 C1 C5 95.569
C2 C3 C4 84.431 C2 C6 C5 84.431
C3 C2 C6 168.862 C4 C1 C5 168.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H13 115.939 C1 C4 H14 115.939
C1 C5 H9 115.939 C1 C5 H10 115.939
C2 C3 H11 115.939 C2 C3 H12 115.939
C2 C6 H7 115.939 C2 C6 H8 115.939
C3 C4 H13 113.633 C3 C4 H14 113.633
C4 C3 H11 113.633 C4 C3 H12 113.633
C5 C6 H7 113.633 C5 C6 H8 113.633
C6 C5 H9 113.633 C6 C5 H10 113.633
H7 C6 H8 110.974 H9 C5 H10 110.974
H11 C3 H12 110.974 H13 C4 H14 110.974

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