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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

MP2/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0866   1.0866 0.0000 0.0000
C2 0.0000 1.2078 0.1501   0.1501 0.0000 1.2078
C3 0.0000 -1.2078 0.1501   0.1501 0.0000 -1.2078
C4 0.0000 0.6741 -1.2503   -1.2503 0.0000 0.6741
C5 0.0000 -0.6741 -1.2503   -1.2503 0.0000 -0.6741
O6 0.0000 2.3845 0.4650   0.4650 0.0000 2.3845
O7 0.0000 -2.3845 0.4650   0.4650 0.0000 -2.3845
H8 0.8837 0.0000 1.7329   1.7329 0.8837 0.0000
H9 -0.8837 0.0000 1.7329   1.7329 -0.8837 0.0000
H10 0.0000 1.3364 -2.1113   -2.1113 0.0000 1.3364
H11 0.0000 -1.3364 -2.1113   -2.1113 0.0000 -1.3364
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5284 1.5284 2.4322 2.4322 2.4642 2.4642 1.0948 1.0948 3.4659 3.4659
C2 1.5284 2.4157 1.4988 2.3458 1.2181 3.6061 2.1783 2.1783 2.2651 3.4040
C3 1.5284 2.4157 2.3458 1.4988 3.6061 1.2181 2.1783 2.1783 3.4040 2.2651
C4 2.4322 1.4988 2.3458 1.3482 2.4223 3.5067 3.1836 3.1836 1.0862 2.1870
C5 2.4322 2.3458 1.4988 1.3482 3.5067 2.4223 3.1836 3.1836 2.1870 1.0862
O6 2.4642 1.2181 3.6061 2.4223 3.5067 4.7690 2.8416 2.8416 2.7813 4.5257
O7 2.4642 3.6061 1.2181 3.5067 2.4223 4.7690 2.8416 2.8416 4.5257 2.7813
H8 1.0948 2.1783 2.1783 3.1836 3.1836 2.8416 2.8416 1.7674 4.1647 4.1647
H9 1.0948 2.1783 2.1783 3.1836 3.1836 2.8416 2.8416 1.7674 4.1647 4.1647
H10 3.4659 2.2651 3.4040 1.0862 2.1870 2.7813 4.5257 4.1647 4.1647 2.6727
H11 3.4659 3.4040 2.2651 2.1870 1.0862 4.5257 2.7813 4.1647 4.1647 2.6727
Maximum atom distance is 4.7690Å 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 106.925 C1 C2 O6 127.234
C1 C3 C5 106.925 C1 C3 O7 127.234
C2 C1 C3 104.425 C2 C4 C5 110.863
C3 C5 C4 110.863 C4 C2 O6 125.841
C5 C3 O7 125.841
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.205 C2 C1 H9 111.205
C2 C4 H10 121.568 C3 C1 H8 111.205
C3 C1 H9 111.205 C3 C5 H11 121.568
C4 C5 H11 127.569 C5 C4 H10 127.569
H8 C1 H9 107.640

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