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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

MP2/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2687 1.0475 0.6761   0.5354 -0.4927 1.0475
C2 -0.2687 1.0475 -0.6761   -0.7275 -0.0091 1.0475
C3 -0.2687 -0.4619 0.7623   0.6158 -0.5235 -0.4619
C4 -0.2687 -0.4619 -0.7623   -0.8080 0.0217 -0.4619
C5 0.9254 -0.9961 0.0000   0.3309 0.8642 -0.9961
H6 -0.1200 1.8148 1.4238   1.2868 -0.6212 1.8148
H7 -0.1200 1.8148 -1.4238   -1.3726 0.3971 1.8148
H8 -0.8760 -1.0899 1.3948   0.9893 -1.3168 -1.0899
H9 -0.8760 -1.0899 -1.3948   -1.6158 -0.3193 -1.0899
H10 1.8460 -0.4258 0.0000   0.6601 1.7239 -0.4258
H11 1.0418 -2.0748 0.0000   0.3726 0.9729 -2.0748
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3523 1.5118 2.0850 2.4615 1.0817 2.2407 2.3353 3.0374 2.6645 3.4529
C2 1.3523 2.0850 1.5118 2.4615 2.2407 1.0817 3.0374 2.3353 2.6645 3.4529
C3 1.5118 2.0850 1.5247 1.5141 2.3755 3.1599 1.0785 2.3273 2.2482 2.2136
C4 2.0850 1.5118 1.5247 1.5141 3.1599 2.3755 2.3273 1.0785 2.2482 2.2136
C5 2.4615 2.4615 1.5141 1.5141 3.3198 3.3198 2.2802 2.2802 1.0829 1.0850
H6 1.0817 2.2407 2.3755 3.1599 3.3198 2.8477 3.0016 4.1175 3.3035 4.3019
H7 2.2407 1.0817 3.1599 2.3755 3.3198 2.8477 4.1175 3.0016 3.3035 4.3019
H8 2.3353 3.0374 1.0785 2.3273 2.2802 3.0016 4.1175 2.7896 3.1298 2.5678
H9 3.0374 2.3353 2.3273 1.0785 2.2802 4.1175 3.0016 2.7896 3.1298 2.5678
H10 2.6645 2.6645 2.2482 2.2482 1.0829 3.3035 3.3035 3.1298 3.1298 1.8346
H11 3.4529 3.4529 2.2136 2.2136 1.0850 4.3019 4.3019 2.5678 2.5678 1.8346
Maximum atom distance is 4.3019Å 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 93.268 C1 C3 C4 86.732
C1 C3 C5 108.877 C2 C1 C3 93.268
C2 C4 C3 86.732 C2 C4 C5 108.877
C3 C4 C5 59.768 C3 C5 C4 60.464
C4 C3 C5 59.768
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.728 C1 C3 H8 127.936
C2 C1 H6 133.728 C2 C4 H9 127.936
C3 C1 H6 131.981 C3 C4 H9 125.902
C3 C5 H10 118.992 C3 C5 H11 115.811
C4 C2 H7 131.981 C4 C3 H8 125.902
C4 C5 H10 118.992 C4 C5 H11 115.811
C5 C3 H8 122.269 C5 C4 H9 122.269
H10 C5 H11 115.614

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