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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2684 1.0552 0.6749   0.5378 -0.4882 1.0552
C2 -0.2684 1.0552 -0.6749   -0.7262 -0.0144 1.0552
C3 -0.2684 -0.4631 0.7607   0.6181 -0.5183 -0.4631
C4 -0.2684 -0.4631 -0.7607   -0.8065 0.0157 -0.4631
C5 0.9253 -1.0072 0.0000   0.3248 0.8665 -1.0072
H6 -0.1236 1.8221 1.4235   1.2895 -0.6154 1.8221
H7 -0.1236 1.8221 -1.4235   -1.3763 0.3839 1.8221
H8 -0.8774 -1.0840 1.4007   1.0036 -1.3132 -1.0840
H9 -0.8774 -1.0840 -1.4007   -1.6195 -0.3300 -1.0840
H10 1.8552 -0.4509 0.0000   0.6512 1.7372 -0.4509
H11 1.0351 -2.0872 0.0000   0.3633 0.9692 -2.0872
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3499 1.5206 2.0895 2.4766 1.0814 2.2389 2.3396 3.0422 2.6895 3.4682
C2 1.3499 2.0895 1.5206 2.4766 2.2389 1.0814 3.0422 2.3396 2.6895 3.4682
C3 1.5206 2.0895 1.5214 1.5165 2.3837 3.1644 1.0799 2.3298 2.2558 2.2170
C4 2.0895 1.5206 1.5214 1.5165 3.1644 2.3837 2.3298 1.0799 2.2558 2.2170
C5 2.4766 2.4766 1.5165 1.5165 3.3364 3.3364 2.2842 2.2842 1.0836 1.0855
H6 1.0814 2.2389 2.3837 3.1644 3.3364 2.8470 3.0023 4.1218 3.3329 4.3187
H7 2.2389 1.0814 3.1644 2.3837 3.3364 2.8470 4.1218 3.0023 3.3329 4.3187
H8 2.3396 3.0422 1.0799 2.3298 2.2842 3.0023 4.1218 2.8014 3.1353 2.5741
H9 3.0422 2.3396 2.3298 1.0799 2.2842 4.1218 3.0023 2.8014 3.1353 2.5741
H10 2.6895 2.6895 2.2558 2.2558 1.0836 3.3329 3.3329 3.1353 3.1353 1.8303
H11 3.4682 3.4682 2.2170 2.2170 1.0855 4.3187 4.3187 2.5741 2.5741 1.8303
Maximum atom distance is 4.3187Å 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 93.233 C1 C3 C4 86.767
C1 C3 C5 109.266 C2 C1 C3 93.233
C2 C4 C3 86.767 C2 C4 C5 109.266
C3 C4 C5 59.892 C3 C5 C4 60.216
C4 C3 C5 59.892
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.804 C1 C3 H8 127.412
C2 C1 H6 133.804 C2 C4 H9 127.412
C3 C1 H6 131.991 C3 C4 H9 126.345
C3 C5 H10 119.425 C3 C5 H11 115.884
C4 C2 H7 131.991 C4 C3 H8 126.345
C4 C5 H10 119.425 C4 C5 H11 115.884
C5 C3 H8 122.338 C5 C4 H9 122.338
H10 C5 H11 115.088

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