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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2747 1.0722 0.6844   0.5417 -0.5005 1.0722
C2 -0.2747 1.0722 -0.6844   -0.7374 -0.0129 1.0722
C3 -0.2747 -0.4713 0.7795   0.6306 -0.5344 -0.4713
C4 -0.2747 -0.4713 -0.7795   -0.8262 0.0210 -0.4713
C5 0.9508 -1.0253 0.0000   0.3387 0.8884 -1.0253
H6 -0.1540 1.8458 1.4380   1.2888 -0.6562 1.8458
H7 -0.1540 1.8458 -1.4380   -1.3986 0.3683 1.8458
H8 -0.8777 -1.0911 1.4351   1.0283 -1.3313 -1.0911
H9 -0.8777 -1.0911 -1.4351   -1.6536 -0.3090 -1.0911
H10 1.8806 -0.4577 0.0000   0.6698 1.7572 -0.4577
H11 1.0711 -2.1104 0.0000   0.3815 1.0009 -2.1104
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3688 1.5464 2.1273 2.5238 1.0867 2.2622 2.3678 3.0879 2.7302 3.5225
C2 1.3688 2.1273 1.5464 2.5238 2.2622 1.0867 3.0879 2.3678 2.7302 3.5225
C3 1.5464 2.1273 1.5591 1.5545 2.4118 3.2095 1.0851 2.3775 2.2920 2.2596
C4 2.1273 1.5464 1.5591 1.5545 3.2095 2.4118 2.3775 1.0851 2.2920 2.2596
C5 2.5238 2.5238 1.5545 1.5545 3.3959 3.3959 2.3253 2.3253 1.0894 1.0917
H6 1.0867 2.2622 2.4118 3.2095 3.3959 2.8760 3.0247 4.1718 3.3932 4.3841
H7 2.2622 1.0867 3.2095 2.4118 3.3959 2.8760 4.1718 3.0247 3.3932 4.3841
H8 2.3678 3.0879 1.0851 2.3775 2.3253 3.0247 4.1718 2.8702 3.1731 2.6261
H9 3.0879 2.3678 2.3775 1.0851 2.3253 4.1718 3.0247 2.8702 3.1731 2.6261
H10 2.7302 2.7302 2.2920 2.2920 1.0894 3.3932 3.3932 3.1731 3.1731 1.8403
H11 3.5225 3.5225 2.2596 2.2596 1.0917 4.3841 4.3841 2.6261 2.6261 1.8403
Maximum atom distance is 4.3841Å 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 93.527 C1 C3 C4 86.473
C1 C3 C5 108.959 C2 C1 C3 93.527
C2 C4 C3 86.473 C2 C4 C5 108.959
C3 C4 C5 59.903 C3 C5 C4 60.193
C4 C3 C5 59.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.905 C1 C3 H8 127.392
C2 C1 H6 133.905 C2 C4 H9 127.392
C3 C1 H6 131.903 C3 C4 H9 127.167
C3 C5 H10 119.153 C3 C5 H11 116.176
C4 C2 H7 131.903 C4 C3 H8 127.167
C4 C5 H10 119.153 C4 C5 H11 116.176
C5 C3 H8 122.509 C5 C4 H9 122.509
H10 C5 H11 115.077

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