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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2670 1.0582 0.6705   -0.2525 1.0582 0.6761
C2 -0.2670 1.0582 -0.6705   -0.2813 1.0582 -0.6646
C3 -0.2670 -0.4607 0.7620   -0.2505 -0.4607 0.7675
C4 -0.2670 -0.4607 -0.7620   -0.2833 -0.4607 -0.7560
C5 0.9238 -1.0161 0.0000   0.9236 -1.0161 -0.0198
H6 -0.1247 1.8296 1.4204   -0.0942 1.8297 1.4227
H7 -0.1247 1.8296 -1.4204   -0.1552 1.8296 -1.4174
H8 -0.8868 -1.0813 1.3972   -0.8565 -1.0813 1.4160
H9 -0.8868 -1.0813 -1.3972   -0.9166 -1.0814 -1.3778
H10 1.8630 -0.4703 0.0000   1.8625 -0.4703 -0.0400
H11 1.0248 -2.0999 0.0000   1.0246 -2.0999 -0.0220
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3410 1.5216 2.0878 2.4840 1.0852 2.2332 2.3431 3.0393 2.7060 3.4774
C2 1.3410 2.0878 1.5216 2.4840 2.2332 1.0852 3.0393 2.3431 2.7060 3.4774
C3 1.5216 2.0878 1.5239 1.5189 2.3873 3.1668 1.0830 2.3305 2.2622 2.2218
C4 2.0878 1.5216 1.5239 1.5189 3.1668 2.3873 2.3305 1.0830 2.2622 2.2218
C5 2.4840 2.4840 1.5189 1.5189 3.3489 3.3489 2.2880 2.2880 1.0862 1.0885
H6 1.0852 2.2332 2.3873 3.1668 3.3489 2.8408 3.0092 4.1223 3.3553 4.3336
H7 2.2332 1.0852 3.1668 2.3873 3.3489 2.8408 4.1223 3.0092 3.3553 4.3336
H8 2.3431 3.0393 1.0830 2.3305 2.2880 3.0092 4.1223 2.7944 3.1443 2.5776
H9 3.0393 2.3431 2.3305 1.0830 2.2880 4.1223 3.0092 2.7944 3.1443 2.5776
H10 2.7060 2.7060 2.2622 2.2622 1.0862 3.3553 3.3553 3.1443 3.1443 1.8325
H11 3.4774 3.4774 2.2218 2.2218 1.0885 4.3336 4.3336 2.5776 2.5776 1.8325
Maximum atom distance is 4.3336Å 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 93.446 C1 C3 C4 86.554
C1 C3 C5 109.563 C2 C1 C3 93.446
C2 C4 C3 86.554 C2 C4 C5 109.563
C3 C4 C5 59.890 C3 C5 C4 60.219
C4 C3 C5 59.890
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.709 C1 C3 H8 127.395
C2 C1 H6 133.709 C2 C4 H9 127.395
C3 C1 H6 131.917 C3 C4 H9 125.913
C3 C5 H10 119.611 C3 C5 H11 115.901
C4 C2 H7 131.917 C4 C3 H8 125.913
C4 C5 H10 119.611 C4 C5 H11 115.901
C5 C3 H8 122.233 C5 C4 H9 122.233
H10 C5 H11 114.839

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