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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

B3LYP/CEP-121G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6709 0.0000   0.0000 0.6709 0.0000
C2 0.0000 -0.6709 0.0000   0.0000 -0.6709 0.0000
C3 1.5520 -0.8167 0.0000   1.5520 -0.8167 0.0000
C4 1.5520 0.8167 0.0000   1.5520 0.8167 0.0000
C5 -1.5520 0.8167 0.0000   -1.5520 0.8167 0.0000
C6 -1.5520 -0.8167 0.0000   -1.5520 -0.8167 0.0000
H7 -2.0048 -1.2676 0.8940   -2.0048 -1.2676 0.8940
H8 -2.0048 -1.2676 -0.8940   -2.0048 -1.2676 -0.8940
H9 -2.0048 1.2676 0.8940   -2.0048 1.2676 0.8940
H10 -2.0048 1.2676 -0.8940   -2.0048 1.2676 -0.8940
H11 2.0048 -1.2676 0.8940   2.0048 -1.2676 0.8940
H12 2.0048 -1.2676 -0.8940   2.0048 -1.2676 -0.8940
H13 2.0048 1.2676 0.8940   2.0048 1.2676 0.8940
H14 2.0048 1.2676 -0.8940   2.0048 1.2676 -0.8940
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3419 2.1498 1.5589 1.5589 2.1498 2.9285 2.9285 2.2748 2.2748 2.9285 2.9285 2.2748 2.2748
C2 1.3419 1.5589 2.1498 2.1498 1.5589 2.2748 2.2748 2.9285 2.9285 2.2748 2.2748 2.9285 2.9285
C3 2.1498 1.5589 1.6333 3.5076 3.1041 3.6951 3.6951 4.2184 4.2184 1.0989 1.0989 2.3126 2.3126
C4 1.5589 2.1498 1.6333 3.1041 3.5076 4.2184 4.2184 3.6951 3.6951 2.3126 2.3126 1.0989 1.0989
C5 1.5589 2.1498 3.5076 3.1041 1.6333 2.3126 2.3126 1.0989 1.0989 4.2184 4.2184 3.6951 3.6951
C6 2.1498 1.5589 3.1041 3.5076 1.6333 1.0989 1.0989 2.3126 2.3126 3.6951 3.6951 4.2184 4.2184
H7 2.9285 2.2748 3.6951 4.2184 2.3126 1.0989 1.7880 2.5351 3.1022 4.0097 4.3903 4.7439 5.0696
H8 2.9285 2.2748 3.6951 4.2184 2.3126 1.0989 1.7880 3.1022 2.5351 4.3903 4.0097 5.0696 4.7439
H9 2.2748 2.9285 4.2184 3.6951 1.0989 2.3126 2.5351 3.1022 1.7880 4.7439 5.0696 4.0097 4.3903
H10 2.2748 2.9285 4.2184 3.6951 1.0989 2.3126 3.1022 2.5351 1.7880 5.0696 4.7439 4.3903 4.0097
H11 2.9285 2.2748 1.0989 2.3126 4.2184 3.6951 4.0097 4.3903 4.7439 5.0696 1.7880 2.5351 3.1022
H12 2.9285 2.2748 1.0989 2.3126 4.2184 3.6951 4.3903 4.0097 5.0696 4.7439 1.7880 3.1022 2.5351
H13 2.2748 2.9285 2.3126 1.0989 3.6951 4.2184 4.7439 5.0696 4.0097 4.3903 2.5351 3.1022 1.7880
H14 2.2748 2.9285 2.3126 1.0989 3.6951 4.2184 5.0696 4.7439 4.3903 4.0097 3.1022 2.5351 1.7880
Maximum atom distance is 5.0696Å 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 95.364 C1 C2 C6 95.364
C1 C4 C3 84.636 C1 C5 C6 84.636
C2 C1 C4 95.364 C2 C1 C5 95.364
C2 C3 C4 84.636 C2 C6 C5 84.636
C3 C2 C6 169.272 C4 C1 C5 169.272
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H13 116.654 C1 C4 H14 116.654
C1 C5 H9 116.654 C1 C5 H10 116.654
C2 C3 H11 116.654 C2 C3 H12 116.654
C2 C6 H7 116.654 C2 C6 H8 116.654
C3 C4 H13 114.225 C3 C4 H14 114.225
C4 C3 H11 114.225 C4 C3 H12 114.225
C5 C6 H7 114.225 C5 C6 H8 114.225
C6 C5 H9 114.225 C6 C5 H10 114.225
H7 C6 H8 108.887 H9 C5 H10 108.887
H11 C3 H12 108.887 H13 C4 H14 108.887

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