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Geometry for C5H6 (Bicyclo[2.1.0]pent-2-ene) 1A' CS

1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N

wB97X-D/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2674 1.0549 0.6696   1.0815 0.6696 0.1208
C2 -0.2674 1.0549 -0.6696   1.0815 -0.6696 0.1208
C3 -0.2674 -0.4597 0.7579   -0.3363 0.7579 -0.4120
C4 -0.2674 -0.4597 -0.7579   -0.3363 -0.7579 -0.4120
C5 0.9239 -1.0117 0.0000   -1.2720 0.0000 0.5089
H6 -0.1219 1.8247 1.4207   1.7509 1.4207 0.5278
H7 -0.1219 1.8247 -1.4207   1.7509 -1.4207 0.5278
H8 -0.8865 -1.0817 1.3939   -0.7007 1.3939 -1.2104
H9 -0.8865 -1.0817 -1.3939   -0.7007 -1.3939 -1.2104
H10 1.8621 -0.4609 0.0000   -1.0865 0.0000 1.5809
H11 1.0290 -2.0966 0.0000   -2.3245 0.0000 0.2257
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3391 1.5172 2.0813 2.4775 1.0853 2.2322 2.3394 3.0342 2.6982 3.4728
C2 1.3391 2.0813 1.5172 2.4775 2.2322 1.0853 3.0342 2.3394 2.6982 3.4728
C3 1.5172 2.0813 1.5157 1.5160 2.3831 3.1600 1.0838 2.3238 2.2603 2.2213
C4 2.0813 1.5172 1.5157 1.5160 3.1600 2.3831 2.3238 1.0838 2.2603 2.2213
C5 2.4775 2.4775 1.5160 1.5160 3.3402 3.3402 2.2859 2.2859 1.0879 1.0899
H6 1.0853 2.2322 2.3831 3.1600 3.3402 2.8414 3.0054 4.1175 3.3434 4.3265
H7 2.2322 1.0853 3.1600 2.3831 3.3402 2.8414 4.1175 3.0054 3.3434 4.3265
H8 2.3394 3.0342 1.0838 2.3238 2.2859 3.0054 4.1175 2.7878 3.1437 2.5773
H9 3.0342 2.3394 2.3238 1.0838 2.2859 4.1175 3.0054 2.7878 3.1437 2.5773
H10 2.6982 2.6982 2.2603 2.2603 1.0879 3.3434 3.3434 3.1437 3.1437 1.8356
H11 3.4728 3.4728 2.2213 2.2213 1.0899 4.3265 4.3265 2.5773 2.5773 1.8356
Maximum atom distance is 4.3265Å between atoms H6 and H11.
picture of Bicyclo[2.1.0]pent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 93.337 C1 C3 C4 86.663
C1 C3 C5 109.535 C2 C1 C3 93.337
C2 C4 C3 86.663 C2 C4 C5 109.535
C3 C4 C5 60.005 C3 C5 C4 59.990
C4 C3 C5 60.005
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.795 C1 C3 H8 127.376
C2 C1 H6 133.795 C2 C4 H9 127.376
C3 C1 H6 131.895 C3 C4 H9 125.932
C3 C5 H10 119.559 C3 C5 H11 115.991
C4 C2 H7 131.895 C4 C3 H8 125.932
C4 C5 H10 119.559 C4 C5 H11 115.991
C5 C3 H8 122.230 C5 C4 H9 122.230
H10 C5 H11 114.880

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