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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

B3LYP/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0886   1.0886 0.0000 0.0000
C2 0.0000 1.2130 0.1493   0.1493 0.0000 1.2130
C3 0.0000 -1.2130 0.1493   0.1493 0.0000 -1.2130
C4 0.0000 0.6707 -1.2485   -1.2485 0.0000 0.6707
C5 0.0000 -0.6707 -1.2485   -1.2485 0.0000 -0.6707
O6 0.0000 2.4016 0.4635   0.4635 0.0000 2.4016
O7 0.0000 -2.4016 0.4635   0.4635 0.0000 -2.4016
H8 0.8867 0.0000 1.7314   1.7314 0.8867 0.0000
H9 -0.8867 0.0000 1.7314   1.7314 -0.8867 0.0000
H10 0.0000 1.3221 -2.1101   -2.1101 0.0000 1.3221
H11 0.0000 -1.3221 -2.1101   -2.1101 0.0000 -1.3221
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5342 1.5342 2.4314 2.4314 2.4816 2.4816 1.0952 1.0952 3.4611 3.4611
C2 1.5342 2.4261 1.4993 2.3457 1.2294 3.6283 2.1819 2.1819 2.2620 3.3958
C3 1.5342 2.4261 2.3457 1.4993 3.6283 1.2294 2.1819 2.1819 3.3958 2.2620
C4 2.4314 1.4993 2.3457 1.3415 2.4345 3.5171 3.1806 3.1806 1.0801 2.1711
C5 2.4314 2.3457 1.4993 1.3415 3.5171 2.4345 3.1806 3.1806 2.1711 1.0801
O6 2.4816 1.2294 3.6283 2.4345 3.5171 4.8032 2.8568 2.8568 2.7908 4.5265
O7 2.4816 3.6283 1.2294 3.5171 2.4345 4.8032 2.8568 2.8568 4.5265 2.7908
H8 1.0952 2.1819 2.1819 3.1806 3.1806 2.8568 2.8568 1.7734 4.1582 4.1582
H9 1.0952 2.1819 2.1819 3.1806 3.1806 2.8568 2.8568 1.7734 4.1582 4.1582
H10 3.4611 2.2620 3.3958 1.0801 2.1711 2.7908 4.5265 4.1582 4.1582 2.6442
H11 3.4611 3.3958 2.2620 2.1711 1.0801 4.5265 2.7908 4.1582 4.1582 2.6442
Maximum atom distance is 4.8032Å 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 106.545 C1 C2 O6 127.444
C1 C3 C5 106.545 C1 C3 O7 127.444
C2 C1 C3 104.501 C2 C4 C5 111.205
C3 C5 C4 111.205 C4 C2 O6 126.012
C5 C3 O7 126.012
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.061 C2 C1 H9 111.061
C2 C4 H10 121.704 C3 C1 H8 111.061
C3 C1 H9 111.061 C3 C5 H11 121.704
C4 C5 H11 127.091 C5 C4 H10 127.091
H8 C1 H9 108.114

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