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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

BLYP/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 1.0981   1.0981 0.0000 0.0000
C2 0.0000 1.2265 0.1498   0.1498 0.0000 1.2265
C3 0.0000 -1.2265 0.1498   0.1498 0.0000 -1.2265
C4 0.0000 0.6769 -1.2559   -1.2559 0.0000 0.6769
C5 0.0000 -0.6769 -1.2559   -1.2559 0.0000 -0.6769
O6 0.0000 2.4284 0.4651   0.4651 0.0000 2.4284
O7 0.0000 -2.4284 0.4651   0.4651 0.0000 -2.4284
H8 0.8924 0.0000 1.7457   1.7457 0.8924 0.0000
H9 -0.8924 0.0000 1.7457   1.7457 -0.8924 0.0000
H10 0.0000 1.3321 -2.1242   -2.1242 0.0000 1.3321
H11 0.0000 -1.3321 -2.1242   -2.1242 0.0000 -1.3321
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5503 1.5503 2.4494 2.4494 2.5096 2.5096 1.1026 1.1026 3.4867 3.4867
C2 1.5503 2.4529 1.5093 2.3662 1.2426 3.6685 2.2017 2.2017 2.2764 3.4230
C3 1.5503 2.4529 2.3662 1.5093 3.6685 1.2426 2.2017 2.2017 3.4230 2.2764
C4 2.4494 1.5093 2.3662 1.3539 2.4555 3.5503 3.2038 3.2038 1.0877 2.1886
C5 2.4494 2.3662 1.5093 1.3539 3.5503 2.4555 3.2038 3.2038 2.1886 1.0877
O6 2.5096 1.2426 3.6685 2.4555 3.5503 4.8569 2.8868 2.8868 2.8118 4.5657
O7 2.5096 3.6685 1.2426 3.5503 2.4555 4.8569 2.8868 2.8868 4.5657 2.8118
H8 1.1026 2.2017 2.2017 3.2038 3.2038 2.8868 2.8868 1.7847 4.1889 4.1889
H9 1.1026 2.2017 2.2017 3.2038 3.2038 2.8868 2.8868 1.7847 4.1889 4.1889
H10 3.4867 2.2764 3.4230 1.0877 2.1886 2.8118 4.5657 4.1889 4.1889 2.6641
H11 3.4867 3.4230 2.2764 2.1886 1.0877 4.5657 2.8118 4.1889 4.1889 2.6641
Maximum atom distance is 4.8569Å 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 106.358 C1 C2 O6 127.592
C1 C3 C5 106.358 C1 C3 O7 127.592
C2 C1 C3 104.579 C2 C4 C5 111.353
C3 C5 C4 111.353 C4 C2 O6 126.050
C5 C3 O7 126.050
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.056 C2 C1 H9 111.056
C2 C4 H10 121.613 C3 C1 H8 111.056
C3 C1 H9 111.056 C3 C5 H11 121.613
C4 C5 H11 127.034 C5 C4 H10 127.034
H8 C1 H9 108.060

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