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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

CCD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2680 1.0551 0.6735   0.5334 -0.4907 1.0551
C2 -0.2680 1.0551 -0.6735   -0.7247 -0.0099 1.0551
C3 -0.2680 -0.4627 0.7594   0.6137 -0.5214 -0.4627
C4 -0.2680 -0.4627 -0.7594   -0.8050 0.0208 -0.4627
C5 0.9233 -1.0074 0.0000   0.3296 0.8625 -1.0074
H6 -0.1200 1.8212 1.4216   1.2851 -0.6196 1.8212
H7 -0.1200 1.8212 -1.4216   -1.3708 0.3953 1.8212
H8 -0.8779 -1.0821 1.3992   0.9936 -1.3195 -1.0821
H9 -0.8779 -1.0821 -1.3992   -1.6204 -0.3206 -1.0821
H10 1.8552 -0.4557 0.0000   0.6623 1.7329 -0.4557
H11 1.0316 -2.0871 0.0000   0.3683 0.9636 -2.0871
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3469 1.5203 2.0873 2.4753 1.0809 2.2356 2.3380 3.0390 2.6915 3.4664
C2 1.3469 2.0873 1.5203 2.4753 2.2356 1.0809 3.0390 2.3380 2.6915 3.4664
C3 1.5203 2.0873 1.5188 1.5141 2.3826 3.1615 1.0794 2.3270 2.2549 2.2145
C4 2.0873 1.5203 1.5188 1.5141 3.1615 2.3826 2.3270 1.0794 2.2549 2.2145
C5 2.4753 2.4753 1.5141 1.5141 3.3333 3.3333 2.2821 2.2821 1.0829 1.0850
H6 1.0809 2.2356 2.3826 3.1615 3.3333 2.8432 3.0007 4.1183 3.3327 4.3153
H7 2.2356 1.0809 3.1615 2.3826 3.3333 2.8432 4.1183 3.0007 3.3327 4.3153
H8 2.3380 3.0390 1.0794 2.3270 2.2821 3.0007 4.1183 2.7984 3.1337 2.5718
H9 3.0390 2.3380 2.3270 1.0794 2.2821 4.1183 3.0007 2.7984 3.1337 2.5718
H10 2.6915 2.6915 2.2549 2.2549 1.0829 3.3327 3.3327 3.1337 3.1337 1.8274
H11 3.4664 3.4664 2.2145 2.2145 1.0850 4.3153 4.3153 2.5718 2.5718 1.8274
Maximum atom distance is 4.3153Å 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 93.239 C1 C3 C4 86.761
C1 C3 C5 109.320 C2 C1 C3 93.239
C2 C4 C3 86.761 C2 C4 C5 109.320
C3 C4 C5 59.899 C3 C5 C4 60.203
C4 C3 C5 59.899
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.797 C1 C3 H8 127.329
C2 C1 H6 133.797 C2 C4 H9 127.329
C3 C1 H6 131.949 C3 C4 H9 126.355
C3 C5 H10 119.588 C3 C5 H11 115.879
C4 C2 H7 131.949 C4 C3 H8 126.355
C4 C5 H10 119.588 C4 C5 H11 115.879
C5 C3 H8 122.378 C5 C4 H9 122.378
H10 C5 H11 114.901

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