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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2705 1.0661 0.6778   0.5354 -0.4960 1.0661
C2 -0.2705 1.0661 -0.6778   -0.7298 -0.0089 1.0661
C3 -0.2705 -0.4628 0.7678   0.6194 -0.5283 -0.4628
C4 -0.2705 -0.4628 -0.7678   -0.8138 0.0234 -0.4628
C5 0.9330 -1.0249 0.0000   0.3352 0.8707 -1.0249
H6 -0.1202 1.8411 1.4341   1.2952 -0.6275 1.8411
H7 -0.1202 1.8411 -1.4341   -1.3816 0.4030 1.8411
H8 -0.8900 -1.0890 1.4122   0.9982 -1.3379 -1.0890
H9 -0.8900 -1.0890 -1.4122   -1.6377 -0.3232 -1.0890
H10 1.8806 -0.4765 0.0000   0.6757 1.7551 -0.4765
H11 1.0335 -2.1175 0.0000   0.3713 0.9645 -2.1175
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3557 1.5315 2.1042 2.5060 1.0933 2.2547 2.3596 3.0654 2.7324 3.5064
C2 1.3557 2.1042 1.5315 2.5060 2.2547 1.0933 3.0654 2.3596 2.7324 3.5064
C3 1.5315 2.1042 1.5357 1.5342 2.4030 3.1905 1.0914 2.3513 2.2841 2.2423
C4 2.1042 1.5315 1.5357 1.5342 3.1905 2.4030 2.3513 1.0914 2.2841 2.2423
C5 2.5060 2.5060 1.5342 1.5342 3.3734 3.3734 2.3069 2.3069 1.0949 1.0972
H6 1.0933 2.2547 2.4030 3.1905 3.3734 2.8683 3.0296 4.1569 3.3810 4.3656
H7 2.2547 1.0933 3.1905 2.4030 3.3734 2.8683 4.1569 3.0296 3.3810 4.3656
H8 2.3596 3.0654 1.0914 2.3513 2.3069 3.0296 4.1569 2.8245 3.1695 2.5984
H9 3.0654 2.3596 2.3513 1.0914 2.3069 4.1569 3.0296 2.8245 3.1695 2.5984
H10 2.7324 2.7324 2.2841 2.2841 1.0949 3.3810 3.3810 3.1695 3.1695 1.8468
H11 3.5064 3.5064 2.2423 2.2423 1.0972 4.3656 4.3656 2.5984 2.5984 1.8468
Maximum atom distance is 4.3656Å 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 93.369 C1 C3 C4 86.631
C1 C3 C5 109.652 C2 C1 C3 93.369
C2 C4 C3 86.631 C2 C4 C5 109.652
C3 C4 C5 59.969 C3 C5 C4 60.063
C4 C3 C5 59.969
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.772 C1 C3 H8 127.408
C2 C1 H6 133.772 C2 C4 H9 127.408
C3 C1 H6 131.838 C3 C4 H9 126.187
C3 C5 H10 119.698 C3 C5 H11 115.890
C4 C2 H7 131.838 C4 C3 H8 126.187
C4 C5 H10 119.698 C4 C5 H11 115.890
C5 C3 H8 122.041 C5 C4 H9 122.041
H10 C5 H11 114.804

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