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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 C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0779 -0.6761 0.0923   -0.2980 -1.0400 -0.6761
C2 -1.0780 0.6760 0.0923   -0.2980 -1.0401 0.6760
C3 0.3454 -0.7589 -0.4056   -0.2559 0.4673 -0.7589
C4 0.3454 0.7591 -0.4053   -0.2556 0.4672 0.7591
C5 1.2482 -0.0001 0.5406   0.9500 0.9735 -0.0001
H6 -1.7468 -1.4219 0.4978   -0.1575 -1.8096 -1.4219
H7 -1.7471 1.4217 0.4979   -0.1576 -1.8098 1.4217
H8 0.7353 -1.3915 -1.1873   -0.8473 1.1102 -1.3915
H9 0.7353 1.3919 -1.1869   -0.8468 1.1100 1.3919
H10 1.0214 -0.0003 1.5987   1.8578 0.3845 -0.0003
H11 2.3041 -0.0000 0.2942   1.0961 2.0479 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3521 1.5102 2.0816 2.4635 1.0808 2.2389 2.3317 3.0333 2.6708 3.4548
C2 1.3521 2.0816 1.5102 2.4636 2.2390 1.0808 3.0332 2.3317 2.6710 3.4550
C3 1.5102 2.0816 1.5181 1.5120 2.3734 3.1543 1.0785 2.3213 2.2472 2.2141
C4 2.0816 1.5102 1.5181 1.5121 3.1544 2.3734 2.3213 1.0785 2.2472 2.2141
C5 2.4635 2.4636 1.5120 1.5121 3.3157 3.3159 2.2770 2.2770 1.0821 1.0843
H6 1.0808 2.2390 2.3734 3.1544 3.3157 2.8436 3.0003 4.1130 3.3009 4.2981
H7 2.2389 1.0808 3.1543 2.3734 3.3159 2.8436 4.1129 3.0002 3.3013 4.2983
H8 2.3317 3.0332 1.0785 2.3213 2.2770 3.0003 4.1129 2.7834 3.1272 2.5675
H9 3.0333 2.3317 2.3213 1.0785 2.2770 4.1130 3.0002 2.7834 3.1272 2.5675
H10 2.6708 2.6710 2.2472 2.2472 1.0821 3.3009 3.3013 3.1272 3.1272 1.8295
H11 3.4548 3.4550 2.2141 2.2141 1.0843 4.2981 4.2983 2.5675 2.5675 1.8295
Maximum atom distance is 4.2983Å between atoms H7 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 93.151 C1 C3 C4 86.851
C1 C3 C5 109.201 C2 C1 C3 93.150
C2 C4 C3 86.848 C2 C4 C5 109.207
C3 C4 C5 59.868 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 133.628 C1 C3 H8 127.726
C2 C1 H6 133.630 C2 C4 H9 127.723
C3 C1 H6 132.003 C3 C4 H9 125.915
C3 C5 H10 119.121 C3 C5 H11 116.056
C4 C2 H7 132.000 C4 C3 H8 125.916
C4 C5 H10 119.122 C4 C5 H11 116.058
C5 C3 H8 122.144 C5 C4 H9 122.143
H10 C5 H11 115.234

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