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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

MP3=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0893   1.0893 0.0000 0.0000
C2 0.0000 1.2028 0.1502   0.1502 0.0000 1.2028
C3 0.0000 -1.2028 0.1502   0.1502 0.0000 -1.2028
C4 0.0000 0.6723 -1.2516   -1.2516 0.0000 0.6723
C5 0.0000 -0.6723 -1.2516   -1.2516 0.0000 -0.6723
O6 0.0000 2.3700 0.4647   0.4647 0.0000 2.3700
O7 0.0000 -2.3700 0.4647   0.4647 0.0000 -2.3700
H8 0.8806 0.0000 1.7290   1.7290 0.8806 0.0000
H9 -0.8806 0.0000 1.7290   1.7290 -0.8806 0.0000
H10 0.0000 1.3302 -2.1065   -2.1065 0.0000 1.3302
H11 0.0000 -1.3302 -2.1065   -2.1065 0.0000 -1.3302
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5259 1.5259 2.4355 2.4355 2.4509 2.4509 1.0885 1.0885 3.4616 3.4616
C2 1.5259 2.4056 1.4989 2.3412 1.2088 3.5866 2.1713 2.1713 2.2603 3.3925
C3 1.5259 2.4056 2.3412 1.4989 3.5866 1.2088 2.1713 2.1713 3.3925 2.2603
C4 2.4355 1.4989 2.3412 1.3446 2.4141 3.4930 3.1799 3.1799 1.0787 2.1773
C5 2.4355 2.3412 1.4989 1.3446 3.4930 2.4141 3.1799 3.1799 2.1773 1.0787
O6 2.4509 1.2088 3.5866 2.4141 3.4930 4.7400 2.8268 2.8268 2.7735 4.5058
O7 2.4509 3.5866 1.2088 3.4930 2.4141 4.7400 2.8268 2.8268 4.5058 2.7735
H8 1.0885 2.1713 2.1713 3.1799 3.1799 2.8268 2.8268 1.7613 4.1540 4.1540
H9 1.0885 2.1713 2.1713 3.1799 3.1799 2.8268 2.8268 1.7613 4.1540 4.1540
H10 3.4616 2.2603 3.3925 1.0787 2.1773 2.7735 4.5058 4.1540 4.1540 2.6604
H11 3.4616 3.3925 2.2603 2.1773 1.0787 4.5058 2.7735 4.1540 4.1540 2.6604
Maximum atom distance is 4.7400Å 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 107.252 C1 C2 O6 126.940
C1 C3 C5 107.252 C1 C3 O7 126.940
C2 C1 C3 104.039 C2 C4 C5 110.728
C3 C5 C4 110.728 C4 C2 O6 125.808
C5 C3 O7 125.808
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.203 C2 C1 H9 111.203
C2 C4 H10 121.688 C3 C1 H8 111.203
C3 C1 H9 111.203 C3 C5 H11 121.688
C4 C5 H11 127.584 C5 C4 H10 127.584
H8 C1 H9 108.011

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