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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

MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2685 1.0491 0.6761   1.0765 0.6761 0.1175
C2 -0.2685 1.0491 -0.6761   1.0765 -0.6761 0.1175
C3 -0.2685 -0.4592 0.7594   -0.3355 0.7594 -0.4128
C4 -0.2685 -0.4592 -0.7594   -0.3355 -0.7594 -0.4128
C5 0.9220 -1.0023 0.0000   -1.2624 0.0000 0.5108
H6 -0.1044 1.8175 1.4264   1.7382 1.4264 0.5412
H7 -0.1044 1.8175 -1.4264   1.7382 -1.4264 0.5412
H8 -0.8847 -1.0862 1.3943   -0.7059 1.3943 -1.2101
H9 -0.8847 -1.0862 -1.3943   -0.7059 -1.3943 -1.2101
H10 1.8533 -0.4410 0.0000   -1.0644 0.0000 1.5800
H11 1.0366 -2.0858 0.0000   -2.3171 0.0000 0.2372
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
C1 C2 C4 93.163 C1 C3 C4 86.837
C1 C3 C5 109.311 C2 C1 C3 93.163
C2 C4 C3 86.837 C2 C4 C5 109.311
C3 C4 C5 59.869 C3 C5 C4 60.263
C4 C3 C5 59.869
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.680 C1 C3 H8 127.560
C2 C1 H6 133.680 C2 C4 H9 127.560
C3 C1 H6 131.920 C3 C4 H9 125.839
C3 C5 H10 119.255 C3 C5 H11 116.088
C4 C2 H7 131.920 C4 C3 H8 125.839
C4 C5 H10 119.255 C4 C5 H11 116.088
C5 C3 H8 122.244 C5 C4 H9 122.244
H10 C5 H11 115.033

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