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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

B1B95/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2767 1.0515 0.6736   1.0804 0.6736 0.1223
C2 -0.2767 1.0515 -0.6736   1.0804 -0.6736 0.1223
C3 -0.2767 -0.4805 0.7694   -0.3479 0.7694 -0.4317
C4 -0.2767 -0.4805 -0.7694   -0.3479 -0.7694 -0.4317
C5 0.9520 -0.9786 0.0000   -1.2567 0.0000 0.5337
H6 -0.1534 1.8188 1.4220   1.7512 1.4220 0.5147
H7 -0.1534 1.8188 -1.4220   1.7512 -1.4220 0.5147
H8 -0.8593 -1.1022 1.4274   -0.7168 1.4274 -1.1997
H9 -0.8593 -1.1022 -1.4274   -0.7168 -1.4274 -1.1997
H10 1.8411 -0.3608 0.0000   -1.0022 0.0000 1.5860
H11 1.1121 -2.0535 0.0000   -2.3167 0.0000 0.2942
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3472 1.5350 2.1046 2.4667 1.0789 2.2351 2.3550 3.0647 2.6331 3.4675
C2 1.3472 2.1046 1.5350 2.4667 2.2351 1.0789 3.0647 2.3550 2.6331 3.4675
C3 1.5350 2.1046 1.5388 1.5329 2.3932 3.1787 1.0765 2.3563 2.2564 2.2349
C4 2.1046 1.5350 1.5388 1.5329 3.1787 2.3932 2.3563 1.0765 2.2564 2.2349
C5 2.4667 2.4667 1.5329 1.5329 3.3271 3.3271 2.3094 2.3094 1.0827 1.0867
H6 1.0789 2.2351 2.3932 3.1787 3.3271 2.8440 3.0050 4.1412 3.2789 4.3148
H7 2.2351 1.0789 3.1787 2.3932 3.3271 2.8440 4.1412 3.0050 3.2789 4.3148
H8 2.3550 3.0647 1.0765 2.3563 2.3094 3.0050 4.1412 2.8548 3.1431 2.6132
H9 3.0647 2.3550 2.3563 1.0765 2.3094 4.1412 3.0050 2.8548 3.1431 2.6132
H10 2.6331 2.6331 2.2564 2.2564 1.0827 3.2789 3.2789 3.1431 3.1431 1.8430
H11 3.4675 3.4675 2.2349 2.2349 1.0867 4.3148 4.3148 2.6132 2.6132 1.8430
Maximum atom distance is 4.3148Å 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 93.578 C1 C3 C4 86.422
C1 C3 C5 107.038 C2 C1 C3 93.578
C2 C4 C3 86.422 C2 C4 C5 107.038
C3 C4 C5 59.872 C3 C5 C4 60.256
C4 C3 C5 59.872
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.923 C1 C3 H8 127.917
C2 C1 H6 133.923 C2 C4 H9 127.917
C3 C1 H6 131.796 C3 C4 H9 127.678
C3 C5 H10 118.216 C3 C5 H11 116.071
C4 C2 H7 131.796 C4 C3 H8 127.678
C4 C5 H10 118.216 C4 C5 H11 116.071
C5 C3 H8 123.568 C5 C4 H9 123.568
H10 C5 H11 116.323

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