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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

CCD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0941   1.0941 0.0000 0.0000
C2 0.0000 1.2081 0.1521   0.1521 0.0000 1.2081
C3 0.0000 -1.2081 0.1521   0.1521 0.0000 -1.2081
C4 0.0000 0.6760 -1.2569   -1.2569 0.0000 0.6760
C5 0.0000 -0.6760 -1.2569   -1.2569 0.0000 -0.6760
O6 0.0000 2.3759 0.4661   0.4661 0.0000 2.3759
O7 0.0000 -2.3759 0.4661   0.4661 0.0000 -2.3759
H8 0.8915 0.0000 1.7440   1.7440 0.8915 0.0000
H9 -0.8915 0.0000 1.7440   1.7440 -0.8915 0.0000
H10 0.0000 1.3394 -2.1268   -2.1268 0.0000 1.3394
H11 0.0000 -1.3394 -2.1268   -2.1268 0.0000 -1.3394
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5320 1.5320 2.4462 2.4462 2.4575 2.4575 1.1033 1.1033 3.4882 3.4882
C2 1.5320 2.4162 1.5061 2.3527 1.2093 3.5977 2.1883 2.1883 2.2827 3.4180
C3 1.5320 2.4162 2.3527 1.5061 3.5977 1.2093 2.1883 2.1883 3.4180 2.2827
C4 2.4462 1.5061 2.3527 1.3519 2.4204 3.5046 3.2027 3.2027 1.0940 2.1951
C5 2.4462 2.3527 1.5061 1.3519 3.5046 2.4204 3.2027 3.2027 2.1951 1.0940
O6 2.4575 1.2093 3.5977 2.4204 3.5046 4.7518 2.8413 2.8413 2.7924 4.5306
O7 2.4575 3.5977 1.2093 3.5046 2.4204 4.7518 2.8413 2.8413 4.5306 2.7924
H8 1.1033 2.1883 2.1883 3.2027 3.2027 2.8413 2.8413 1.7830 4.1919 4.1919
H9 1.1033 2.1883 2.1883 3.2027 3.2027 2.8413 2.8413 1.7830 4.1919 4.1919
H10 3.4882 2.2827 3.4180 1.0940 2.1951 2.7924 4.5306 4.1919 4.1919 2.6787
H11 3.4882 3.4180 2.2827 2.1951 1.0940 4.5306 2.7924 4.1919 4.1919 2.6787
Maximum atom distance is 4.7518Å 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 107.253 C1 C2 O6 127.007
C1 C3 C5 107.253 C1 C3 O7 127.007
C2 C1 C3 104.112 C2 C4 C5 110.691
C3 C5 C4 110.691 C4 C2 O6 125.740
C5 C3 O7 125.740
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.237 C2 C1 H9 111.237
C2 C4 H10 121.980 C3 C1 H8 111.237
C3 C1 H9 111.237 C3 C5 H11 121.980
C4 C5 H11 127.329 C5 C4 H10 127.329
H8 C1 H9 107.813

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