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Geometry for C5H4O2 (4-Cyclopentene-1,3-dione) 1A1 C2V

1910171554
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 INChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N

MP2/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0865   1.0865 0.0000 0.0000
C2 0.0000 1.1986 0.1474   0.1474 0.0000 1.1986
C3 0.0000 -1.1986 0.1474   0.1474 0.0000 -1.1986
C4 0.0000 0.6746 -1.2476   -1.2476 0.0000 0.6746
C5 0.0000 -0.6746 -1.2476   -1.2476 0.0000 -0.6746
O6 0.0000 2.3812 0.4650   0.4650 0.0000 2.3812
O7 0.0000 -2.3812 0.4650   0.4650 0.0000 -2.3812
H8 0.8812 0.0000 1.7286   1.7286 0.8812 0.0000
H9 -0.8812 0.0000 1.7286   1.7286 -0.8812 0.0000
H10 0.0000 1.3301 -2.1067   -2.1067 0.0000 1.3301
H11 0.0000 -1.3301 -2.1067   -2.1067 0.0000 -1.3301
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5227 1.5227 2.4296 2.4296 2.4610 2.4610 1.0903 1.0903 3.4592 3.4592
C2 1.5227 2.3972 1.4901 2.3355 1.2245 3.5938 2.1711 2.1711 2.2579 3.3876
C3 1.5227 2.3972 2.3355 1.4901 3.5938 1.2245 2.1711 2.1711 3.3876 2.2579
C4 2.4296 1.4901 2.3355 1.3491 2.4177 3.5029 3.1764 3.1764 1.0807 2.1811
C5 2.4296 2.3355 1.4901 1.3491 3.5029 2.4177 3.1764 3.1764 2.1811 1.0807
O6 2.4610 1.2245 3.5938 2.4177 3.5029 4.7624 2.8361 2.8361 2.7782 4.5152
O7 2.4610 3.5938 1.2245 3.5029 2.4177 4.7624 2.8361 2.8361 4.5152 2.7782
H8 1.0903 2.1711 2.1711 3.1764 3.1764 2.8361 2.8361 1.7623 4.1540 4.1540
H9 1.0903 2.1711 2.1711 3.1764 3.1764 2.8361 2.8361 1.7623 4.1540 4.1540
H10 3.4592 2.2579 3.3876 1.0807 2.1811 2.7782 4.5152 4.1540 4.1540 2.6603
H11 3.4592 3.3876 2.2579 2.1811 1.0807 4.5152 2.7782 4.1540 4.1540 2.6603
Maximum atom distance is 4.7624Å between atoms O6 and O7.
picture of 4-Cyclopentene-1,3-dione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 107.491 C1 C2 O6 126.887
C1 C3 C5 107.491 C1 C3 O7 126.887
C2 C1 C3 103.839 C2 C4 C5 110.590
C3 C5 C4 110.590 C4 C2 O6 125.622
C5 C3 O7 125.622
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.299 C2 C1 H9 111.299
C2 C4 H10 122.064 C3 C1 H8 111.299
C3 C1 H9 111.299 C3 C5 H11 122.064
C4 C5 H11 127.346 C5 C4 H10 127.346
H8 C1 H9 107.839

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