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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

MP2/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2722 1.0714 0.6866   0.5445 -0.4990 1.0714
C2 -0.2722 1.0714 -0.6866   -0.7385 -0.0097 1.0714
C3 -0.2722 -0.4684 0.7803   0.6320 -0.5324 -0.4684
C4 -0.2722 -0.4684 -0.7803   -0.8261 0.0237 -0.4684
C5 0.9351 -1.0281 0.0000   0.3332 0.8737 -1.0281
H6 -0.1151 1.8433 1.4363   1.3010 -0.6194 1.8433
H7 -0.1151 1.8433 -1.4363   -1.3831 0.4043 1.8433
H8 -0.8838 -1.0833 1.4313   1.0224 -1.3359 -1.0833
H9 -0.8838 -1.0833 -1.4313   -1.6523 -0.3157 -1.0833
H10 1.8734 -0.4733 0.0000   0.6676 1.7504 -0.4733
H11 1.0475 -2.1146 0.0000   0.3733 0.9787 -2.1146
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3732 1.5426 2.1266 2.5173 1.0875 2.2644 2.3604 3.0826 2.7315 3.5162
C2 1.3732 2.1266 1.5426 2.5173 2.2644 1.0875 3.0826 2.3604 2.7315 3.5162
C3 1.5426 2.1266 1.5605 1.5426 2.4081 3.2065 1.0845 2.3756 2.2831 2.2496
C4 2.1266 1.5426 1.5605 1.5426 3.2065 2.4081 2.3756 1.0845 2.2831 2.2496
C5 2.5173 2.5173 1.5426 1.5426 3.3780 3.3780 2.3152 2.3152 1.0900 1.0923
H6 1.0875 2.2644 2.4081 3.2065 3.3780 2.8727 3.0259 4.1689 3.3740 4.3680
H7 2.2644 1.0875 3.2065 2.4081 3.3780 2.8727 4.1689 3.0259 3.3740 4.3680
H8 2.3604 3.0826 1.0845 2.3756 2.3152 3.0259 4.1689 2.8626 3.1659 2.6158
H9 3.0826 2.3604 2.3756 1.0845 2.3152 4.1689 3.0259 2.8626 3.1659 2.6158
H10 2.7315 2.7315 2.2831 2.2831 1.0900 3.3740 3.3740 3.1659 3.1659 1.8374
H11 3.5162 3.5162 2.2496 2.2496 1.0923 4.3680 4.3680 2.6158 2.6158 1.8374
Maximum atom distance is 4.3680Å 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 93.481 C1 C3 C4 86.519
C1 C3 C5 109.358 C2 C1 C3 93.481
C2 C4 C3 86.519 C2 C4 C5 109.358
C3 C4 C5 59.616 C3 C5 C4 60.769
C4 C3 C5 59.616
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.584 C1 C3 H8 127.045
C2 C1 H6 133.584 C2 C4 H9 127.045
C3 C1 H6 131.808 C3 C4 H9 126.895
C3 C5 H10 119.277 C3 C5 H11 116.196
C4 C2 H7 131.808 C4 C3 H8 126.895
C4 C5 H10 119.277 C4 C5 H11 116.196
C5 C3 H8 122.635 C5 C4 H9 122.635
H10 C5 H11 114.687

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