return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2680 1.0601 0.6750   0.5386 -0.4872 1.0601
C2 -0.2680 1.0601 -0.6750   -0.7261 -0.0150 1.0601
C3 -0.2680 -0.4622 0.7631   0.6212 -0.5180 -0.4622
C4 -0.2680 -0.4622 -0.7631   -0.8087 0.0159 -0.4622
C5 0.9257 -1.0161 0.0000   0.3238 0.8672 -1.0161
H6 -0.1199 1.8309 1.4289   1.2967 -0.6122 1.8309
H7 -0.1199 1.8309 -1.4289   -1.3806 0.3875 1.8309
H8 -0.8882 -1.0880 1.3980   0.9990 -1.3211 -1.0880
H9 -0.8882 -1.0880 -1.3980   -1.6203 -0.3430 -1.0880
H10 1.8640 -0.4611 0.0000   0.6520 1.7462 -0.4611
H11 1.0299 -2.1032 0.0000   0.3603 0.9649 -2.1032
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3500 1.5249 2.0942 2.4882 1.0883 2.2455 2.3498 3.0490 2.7047 3.4852
C2 1.3500 2.0942 1.5249 2.4882 2.2455 1.0883 3.0490 2.3498 2.7047 3.4852
C3 1.5249 2.0942 1.5263 1.5212 2.3924 3.1758 1.0859 2.3338 2.2645 2.2271
C4 2.0942 1.5249 1.5263 1.5212 3.1758 2.3924 2.3338 1.0859 2.2645 2.2271
C5 2.4882 2.4882 1.5212 1.5212 3.3527 3.3527 2.2912 2.2912 1.0902 1.0921
H6 1.0883 2.2455 2.3924 3.1758 3.3527 2.8578 3.0185 4.1354 3.3513 4.3407
H7 2.2455 1.0883 3.1758 2.3924 3.3527 2.8578 4.1354 3.0185 3.3513 4.3407
H8 2.3498 3.0490 1.0859 2.3338 2.2912 3.0185 4.1354 2.7960 3.1499 2.5815
H9 3.0490 2.3498 2.3338 1.0859 2.2912 4.1354 3.0185 2.7960 3.1499 2.5815
H10 2.7047 2.7047 2.2645 2.2645 1.0902 3.3513 3.3513 3.1499 3.1499 1.8418
H11 3.4852 3.4852 2.2271 2.2271 1.0921 4.3407 4.3407 2.5815 2.5815 1.8418
Maximum atom distance is 4.3407Å 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 93.287 C1 C3 C4 86.713
C1 C3 C5 109.669 C2 C1 C3 93.287
C2 C4 C3 86.713 C2 C4 C5 109.669
C3 C4 C5 59.897 C3 C5 C4 60.207
C4 C3 C5 59.897
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.798 C1 C3 H8 127.447
C2 C1 H6 133.798 C2 C4 H9 127.447
C3 C1 H6 131.842 C3 C4 H9 125.891
C3 C5 H10 119.379 C3 C5 H11 115.982
C4 C2 H7 131.842 C4 C3 H8 125.891
C4 C5 H10 119.379 C4 C5 H11 115.982
C5 C3 H8 122.045 C5 C4 H9 122.045
H10 C5 H11 115.029

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