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

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.2685 1.0491 0.6761
C2 -0.2685 1.0491 -0.6761
C3 -0.2685 -0.4592 0.7594
C4 -0.2685 -0.4592 -0.7594
C5 0.9220 -1.0023 0.0000
H6 -0.1044 1.8175 1.4264
H7 -0.1044 1.8175 -1.4264
H8 -0.8847 -1.0862 1.3943
H9 -0.8847 -1.0862 -1.3943
H10 1.8533 -0.4410 0.0000
H11 1.0366 -2.0858 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3522 1.5106 2.0822 2.4662 1.0864 2.2445 2.3356 3.0374 2.6794 3.4623
C2 1.3522 2.0822 1.5106 2.4662 2.2445 1.0864 3.0374 2.3356 2.6794 3.4623
C3 1.5106 2.0822 1.5189 1.5129 2.3781 3.1604 1.0844 2.3263 2.2537 2.2194
C4 2.0822 1.5106 1.5189 1.5129 3.1604 2.3781 2.3263 1.0844 2.2537 2.2194
C5 2.4662 2.4662 1.5129 1.5129 3.3225 3.3225 2.2837 2.2837 1.0874 1.0896
H6 1.0864 2.2445 2.3781 3.1604 3.3225 2.8528 3.0068 4.1227 3.3118 4.3095
H7 2.2445 1.0864 3.1604 2.3781 3.3225 2.8528 4.1227 3.0068 3.3118 4.3095
H8 2.3356 3.0374 1.0844 2.3263 2.2837 3.0068 4.1227 2.7887 3.1396 2.5758
H9 3.0374 2.3356 2.3263 1.0844 2.2837 4.1227 3.0068 2.7887 3.1396 2.5758
H10 2.6794 2.6794 2.2537 2.2537 1.0874 3.3118 3.3118 3.1396 3.1396 1.8364
H11 3.4623 3.4623 2.2194 2.2194 1.0896 4.3095 4.3095 2.5758 2.5758 1.8364
Maximum atom distance is 4.3095Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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