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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

PBEPBE/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 1.0891   1.0891 0.0000 0.0000
C2 0.0000 1.2200 0.1495   0.1495 0.0000 1.2200
C3 0.0000 -1.2200 0.1495   0.1495 0.0000 -1.2200
C4 0.0000 0.6768 -1.2527   -1.2527 0.0000 0.6768
C5 0.0000 -0.6768 -1.2527   -1.2527 0.0000 -0.6768
O6 0.0000 2.4203 0.4668   0.4668 0.0000 2.4203
O7 0.0000 -2.4203 0.4668   0.4668 0.0000 -2.4203
H8 0.8934 0.0000 1.7384   1.7384 0.8934 0.0000
H9 -0.8934 0.0000 1.7384   1.7384 -0.8934 0.0000
H10 0.0000 1.3337 -2.1217   -2.1217 0.0000 1.3337
H11 0.0000 -1.3337 -2.1217   -2.1217 0.0000 -1.3337
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5399 1.5399 2.4377 2.4377 2.4990 2.4990 1.1045 1.1045 3.4769 3.4769
C2 1.5399 2.4400 1.5038 2.3588 1.2415 3.6540 2.1934 2.1934 2.2741 3.4176
C3 1.5399 2.4400 2.3588 1.5038 3.6540 1.2415 2.1934 2.1934 3.4176 2.2741
C4 2.4377 1.5038 2.3588 1.3535 2.4488 3.5423 3.1942 3.1942 1.0894 2.1903
C5 2.4377 2.3588 1.5038 1.3535 3.5423 2.4488 3.1942 3.1942 2.1903 1.0894
O6 2.4990 1.2415 3.6540 2.4488 3.5423 4.8405 2.8762 2.8762 2.8074 4.5599
O7 2.4990 3.6540 1.2415 3.5423 2.4488 4.8405 2.8762 2.8762 4.5599 2.8074
H8 1.1045 2.1934 2.1934 3.1942 3.1942 2.8762 2.8762 1.7869 4.1807 4.1807
H9 1.1045 2.1934 2.1934 3.1942 3.1942 2.8762 2.8762 1.7869 4.1807 4.1807
H10 3.4769 2.2741 3.4176 1.0894 2.1903 2.8074 4.5599 4.1807 4.1807 2.6674
H11 3.4769 3.4176 2.2741 2.1903 1.0894 4.5599 2.8074 4.1807 4.1807 2.6674
Maximum atom distance is 4.8405Å 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 106.426 C1 C2 O6 127.590
C1 C3 C5 106.426 C1 C3 O7 127.590
C2 C1 C3 104.795 C2 C4 C5 111.177
C3 C5 C4 111.177 C4 C2 O6 125.985
C5 C3 O7 125.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.021 C2 C1 H9 111.021
C2 C4 H10 121.736 C3 C1 H8 111.021
C3 C1 H9 111.021 C3 C5 H11 121.736
C4 C5 H11 127.087 C5 C4 H10 127.087
H8 C1 H9 107.986

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