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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

BLYP/cc-pVTZ


Point group is not available
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7968 -0.9467 0.0000   0.2799 0.7460 -0.9467
H2 1.5248 -1.7532 0.0000   0.5357 1.4276 -1.7532
C3 -0.5508 -1.0869 0.0000   -0.1935 -0.5157 -1.0869
H4 -1.1095 -2.0170 0.0000   -0.3898 -1.0388 -2.0170
C5 1.1387 0.4843 0.0000   0.4001 1.0662 0.4843
H6 2.1527 0.8747 0.0000   0.7563 2.0155 0.8747
C7 0.0000 1.2184 0.0000   0.0000 0.0000 1.2184
H8 -0.0781 2.3006 0.0000   -0.0274 -0.0731 2.3006
C9 -1.1877 0.2837 0.0000   -0.4172 -1.1120 0.2837
H10 -1.8360 0.4390 0.8786   0.1776 -2.0276 0.4390
H11 -1.8360 0.4390 -0.8786   -1.4676 -1.4103 0.4390
Atom - Atom Distances (Å)
  C1 H2 C3 H4 C5 H6 C7 H8 C9 H10 H11
C1 1.0865 1.3548 2.1862 1.4713 2.2706 2.3070 3.3631 2.3349 3.1021 3.1021
H2 1.0865 2.1799 2.6475 2.2706 2.7019 3.3400 4.3592 3.3921 4.1076 4.1076
C3 1.3548 2.1799 1.0851 2.3072 3.3402 2.3701 3.4203 1.5113 2.1799 2.1799
H4 2.1862 2.6475 1.0851 3.3633 4.3594 3.4203 4.4391 2.3020 2.7077 2.7077
C5 1.4713 2.2706 2.3072 3.3633 1.0865 1.3548 2.1862 2.3351 3.1021 3.1021
H6 2.2706 2.7019 3.3402 4.3594 1.0865 2.1800 2.6476 3.3923 4.1075 4.1075
C7 2.3070 3.3400 2.3701 3.4203 1.3548 2.1800 1.0851 1.5114 2.1795 2.1795
H8 3.3631 4.3592 3.4203 4.4391 2.1862 2.6476 1.0851 2.3020 2.7070 2.7070
C9 2.3349 3.3921 1.5113 2.3020 2.3351 3.3923 1.5114 2.3020 1.1029 1.1029
H10 3.1021 4.1076 2.1799 2.7077 3.1021 4.1075 2.1795 2.7070 1.1029 1.7572
H11 3.1021 4.1076 2.1799 2.7077 3.1021 4.1075 2.1795 2.7070 1.1029 1.7572
Maximum atom distance is 4.4391Å between atoms H4 and H8.
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 53.650 C1 C3 C4 126.935
C1 C3 C5 36.981 C2 C1 C3 126.127
C2 C4 C3 53.288 C2 C4 C5 42.332
C3 C4 C5 10.956 C3 C5 C4 5.128
C4 C3 C5 163.916
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 14.906 C1 C3 H8 76.115
C2 C1 H6 101.263 C2 C4 H9 86.227
C3 C1 H6 132.609 C3 C4 H9 32.939
C3 C5 H10 44.588 C3 C5 H11 44.588
C4 C2 H7 68.555 C4 C3 H8 156.950
C4 C5 H10 49.314 C4 C5 H11 49.314
C5 C3 H8 39.135 C5 C4 H9 43.895
H10 C5 H11 32.906

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