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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

HF/daug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0892   1.0892 0.0000 0.0000
C2 0.0000 1.1914 0.1522   0.1522 0.0000 1.1914
C3 0.0000 -1.1914 0.1522   0.1522 0.0000 -1.1914
C4 0.0000 0.6612 -1.2423   -1.2423 0.0000 0.6612
C5 0.0000 -0.6612 -1.2423   -1.2423 0.0000 -0.6612
O6 0.0000 2.3336 0.4554   0.4554 0.0000 2.3336
O7 0.0000 -2.3336 0.4554   0.4554 0.0000 -2.3336
H8 0.8760 0.0000 1.7238   1.7238 0.8760 0.0000
H9 -0.8760 0.0000 1.7238   1.7238 -0.8760 0.0000
H10 0.0000 1.3120 -2.0935   -2.0935 0.0000 1.3120
H11 0.0000 -1.3120 -2.0935   -2.0935 0.0000 -1.3120
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5157 1.5157 2.4235 2.4235 2.4181 2.4181 1.0817 1.0817 3.4425 3.4425
C2 1.5157 2.3828 1.4919 2.3188 1.1817 3.5380 2.1579 2.1579 2.2489 3.3631
C3 1.5157 2.3828 2.3188 1.4919 3.5380 1.1817 2.1579 2.1579 3.3631 2.2489
C4 2.4235 1.4919 2.3188 1.3224 2.3831 3.4426 3.1627 3.1627 1.0714 2.1490
C5 2.4235 2.3188 1.4919 1.3224 3.4426 2.3831 3.1627 3.1627 2.1490 1.0714
O6 2.4181 1.1817 3.5380 2.3831 3.4426 4.6672 2.7968 2.7968 2.7459 4.4483
O7 2.4181 3.5380 1.1817 3.4426 2.3831 4.6672 2.7968 2.7968 4.4483 2.7459
H8 1.0817 2.1579 2.1579 3.1627 3.1627 2.7968 2.7968 1.7521 4.1304 4.1304
H9 1.0817 2.1579 2.1579 3.1627 3.1627 2.7968 2.7968 1.7521 4.1304 4.1304
H10 3.4425 2.2489 3.3631 1.0714 2.1490 2.7459 4.4483 4.1304 4.1304 2.6241
H11 3.4425 3.3631 2.2489 2.1490 1.0714 4.4483 2.7459 4.1304 4.1304 2.6241
Maximum atom distance is 4.6672Å 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 107.369 C1 C2 O6 126.951
C1 C3 C5 107.369 C1 C3 O7 126.951
C2 C1 C3 103.631 C2 C4 C5 110.816
C3 C5 C4 110.816 C4 C2 O6 125.680
C5 C3 O7 125.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.263 C2 C1 H9 111.263
C2 C4 H10 121.781 C3 C1 H8 111.263
C3 C1 H9 111.263 C3 C5 H11 121.781
C4 C5 H11 127.404 C5 C4 H10 127.404
H8 C1 H9 108.165

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