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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

B1B95/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6622 0.0000   0.0000 0.6622 0.0000
C2 0.0000 -0.6622 0.0000   0.0000 -0.6622 0.0000
C3 1.5256 -0.8042 0.0000   1.5256 -0.8042 0.0000
C4 1.5256 0.8042 0.0000   1.5256 0.8042 0.0000
C5 -1.5256 0.8042 0.0000   -1.5256 0.8042 0.0000
C6 -1.5256 -0.8042 0.0000   -1.5256 -0.8042 0.0000
H7 -1.9770 -1.2523 0.8898   -1.9770 -1.2523 0.8898
H8 -1.9770 -1.2523 -0.8898   -1.9770 -1.2523 -0.8898
H9 -1.9770 1.2523 0.8898   -1.9770 1.2523 0.8898
H10 -1.9770 1.2523 -0.8898   -1.9770 1.2523 -0.8898
H11 1.9770 -1.2523 0.8898   1.9770 -1.2523 0.8898
H12 1.9770 -1.2523 -0.8898   1.9770 -1.2523 -0.8898
H13 1.9770 1.2523 0.8898   1.9770 1.2523 0.8898
H14 1.9770 1.2523 -0.8898   1.9770 1.2523 -0.8898
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3243 2.1161 1.5322 1.5322 2.1161 2.8923 2.8923 2.2469 2.2469 2.8923 2.8923 2.2469 2.2469
C2 1.3243 1.5322 2.1161 2.1161 1.5322 2.2469 2.2469 2.8923 2.8923 2.2469 2.2469 2.8923 2.8923
C3 2.1161 1.5322 1.6084 3.4492 3.0513 3.6416 3.6416 4.1581 4.1581 1.0938 1.0938 2.2858 2.2858
C4 1.5322 2.1161 1.6084 3.0513 3.4492 4.1581 4.1581 3.6416 3.6416 2.2858 2.2858 1.0938 1.0938
C5 1.5322 2.1161 3.4492 3.0513 1.6084 2.2858 2.2858 1.0938 1.0938 4.1581 4.1581 3.6416 3.6416
C6 2.1161 1.5322 3.0513 3.4492 1.6084 1.0938 1.0938 2.2858 2.2858 3.6416 3.6416 4.1581 4.1581
H7 2.8923 2.2469 3.6416 4.1581 2.2858 1.0938 1.7797 2.5046 3.0725 3.9540 4.3360 4.6805 5.0074
H8 2.8923 2.2469 3.6416 4.1581 2.2858 1.0938 1.7797 3.0725 2.5046 4.3360 3.9540 5.0074 4.6805
H9 2.2469 2.8923 4.1581 3.6416 1.0938 2.2858 2.5046 3.0725 1.7797 4.6805 5.0074 3.9540 4.3360
H10 2.2469 2.8923 4.1581 3.6416 1.0938 2.2858 3.0725 2.5046 1.7797 5.0074 4.6805 4.3360 3.9540
H11 2.8923 2.2469 1.0938 2.2858 4.1581 3.6416 3.9540 4.3360 4.6805 5.0074 1.7797 2.5046 3.0725
H12 2.8923 2.2469 1.0938 2.2858 4.1581 3.6416 4.3360 3.9540 5.0074 4.6805 1.7797 3.0725 2.5046
H13 2.2469 2.8923 2.2858 1.0938 3.6416 4.1581 4.6805 5.0074 3.9540 4.3360 2.5046 3.0725 1.7797
H14 2.2469 2.8923 2.2858 1.0938 3.6416 4.1581 5.0074 4.6805 4.3360 3.9540 3.0725 2.5046 1.7797
Maximum atom distance is 5.0074Å 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 95.318 C1 C2 C6 95.318
C1 C4 C3 84.682 C1 C5 C6 84.682
C2 C1 C4 95.318 C2 C1 C5 95.318
C2 C3 C4 84.682 C2 C6 C5 84.682
C3 C2 C6 169.364 C4 C1 C5 169.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H13 116.671 C1 C4 H14 116.671
C1 C5 H9 116.671 C1 C5 H10 116.671
C2 C3 H11 116.671 C2 C3 H12 116.671
C2 C6 H7 116.671 C2 C6 H8 116.671
C3 C4 H13 114.186 C3 C4 H14 114.186
C4 C3 H11 114.186 C4 C3 H12 114.186
C5 C6 H7 114.186 C5 C6 H8 114.186
C6 C5 H9 114.186 C6 C5 H10 114.186
H7 C6 H8 108.888 H9 C5 H10 108.888
H11 C3 H12 108.888 H13 C4 H14 108.888

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