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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/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2682 1.0568 0.6706   0.5335 -0.4868 1.0568
C2 -0.2682 1.0568 -0.6706   -0.7220 -0.0153 1.0568
C3 -0.2682 -0.4622 0.7607   0.6179 -0.5185 -0.4622
C4 -0.2682 -0.4622 -0.7607   -0.8064 0.0164 -0.4622
C5 0.9267 -1.0110 0.0000   0.3258 0.8675 -1.0110
H6 -0.1325 1.8242 1.4236   1.2861 -0.6246 1.8242
H7 -0.1325 1.8242 -1.4236   -1.3793 0.3764 1.8242
H8 -0.8783 -1.0821 1.4044   1.0059 -1.3160 -1.0821
H9 -0.8783 -1.0821 -1.4044   -1.6235 -0.3285 -1.0821
H10 1.8626 -0.4591 0.0000   0.6549 1.7437 -0.4591
H11 1.0347 -2.0947 0.0000   0.3638 0.9687 -2.0947
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3412 1.5216 2.0871 2.4805 1.0836 2.2344 2.3421 3.0418 2.6996 3.4755
C2 1.3412 2.0871 1.5216 2.4805 2.2344 1.0836 3.0418 2.3421 2.6996 3.4755
C3 1.5216 2.0871 1.5214 1.5190 2.3844 3.1649 1.0821 2.3333 2.2625 2.2229
C4 2.0871 1.5216 1.5214 1.5190 3.1649 2.3844 2.3333 1.0821 2.2625 2.2229
C5 2.4805 2.4805 1.5190 1.5190 3.3447 3.3447 2.2881 2.2881 1.0866 1.0891
H6 1.0836 2.2344 2.3844 3.1649 3.3447 2.8471 3.0005 4.1231 3.3497 4.3298
H7 2.2344 1.0836 3.1649 2.3844 3.3447 2.8471 4.1231 3.0005 3.3497 4.3298
H8 2.3421 3.0418 1.0821 2.3333 2.2881 3.0005 4.1231 2.8088 3.1422 2.5802
H9 3.0418 2.3421 2.3333 1.0821 2.2881 4.1231 3.0005 2.8088 3.1422 2.5802
H10 2.6996 2.6996 2.2625 2.2625 1.0866 3.3497 3.3497 3.1422 3.1422 1.8333
H11 3.4755 3.4755 2.2229 2.2229 1.0891 4.3298 4.3298 2.5802 2.5802 1.8333
Maximum atom distance is 4.3298Å 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 93.396 C1 C3 C4 86.604
C1 C3 C5 109.330 C2 C1 C3 93.396
C2 C4 C3 86.604 C2 C4 C5 109.330
C3 C4 C5 59.948 C3 C5 C4 60.103
C4 C3 C5 59.948
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 134.016 C1 C3 H8 127.381
C2 C1 H6 134.016 C2 C4 H9 127.381
C3 C1 H6 131.742 C3 C4 H9 126.502
C3 C5 H10 119.604 C3 C5 H11 115.949
C4 C2 H7 131.742 C4 C3 H8 126.502
C4 C5 H10 119.604 C4 C5 H11 115.949
C5 C3 H8 122.305 C5 C4 H9 122.305
H10 C5 H11 114.833

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