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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

B3LYP/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 1.0921   1.0921 0.0000 0.0000
C2 0.0000 1.2010 0.1488   0.1488 0.0000 1.2010
C3 0.0000 -1.2010 0.1488   0.1488 0.0000 -1.2010
C4 0.0000 0.6734 -1.2491   -1.2491 0.0000 0.6734
C5 0.0000 -0.6734 -1.2491   -1.2491 0.0000 -0.6734
O6 0.0000 2.3758 0.4618   0.4618 0.0000 2.3758
O7 0.0000 -2.3758 0.4618   0.4618 0.0000 -2.3758
H8 0.8825 0.0000 1.7407   1.7407 0.8825 0.0000
H9 -0.8825 0.0000 1.7407   1.7407 -0.8825 0.0000
H10 0.0000 1.3342 -2.1091   -2.1091 0.0000 1.3342
H11 0.0000 -1.3342 -2.1091   -2.1091 0.0000 -1.3342
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5271 1.5271 2.4361 2.4361 2.4580 2.4580 1.0953 1.0953 3.4681 3.4681
C2 1.5271 2.4019 1.4941 2.3382 1.2159 3.5905 2.1807 2.1807 2.2618 3.3949
C3 1.5271 2.4019 2.3382 1.4941 3.5905 1.2159 2.1807 2.1807 3.3949 2.2618
C4 2.4361 1.4941 2.3382 1.3468 2.4136 3.4964 3.1892 3.1892 1.0846 2.1841
C5 2.4361 2.3382 1.4941 1.3468 3.4964 2.4136 3.1892 3.1892 2.1841 1.0846
O6 2.4580 1.2159 3.5905 2.4136 3.4964 4.7517 2.8389 2.8389 2.7739 4.5138
O7 2.4580 3.5905 1.2159 3.4964 2.4136 4.7517 2.8389 2.8389 4.5138 2.7739
H8 1.0953 2.1807 2.1807 3.1892 3.1892 2.8389 2.8389 1.7650 4.1690 4.1690
H9 1.0953 2.1807 2.1807 3.1892 3.1892 2.8389 2.8389 1.7650 4.1690 4.1690
H10 3.4681 2.2618 3.3949 1.0846 2.1841 2.7739 4.5138 4.1690 4.1690 2.6684
H11 3.4681 3.3949 2.2618 2.1841 1.0846 4.5138 2.7739 4.1690 4.1690 2.6684
Maximum atom distance is 4.7517Å 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 107.470 C1 C2 O6 126.934
C1 C3 C5 107.470 C1 C3 O7 126.934
C2 C1 C3 103.705 C2 C4 C5 110.678
C3 C5 C4 110.678 C4 C2 O6 125.596
C5 C3 O7 125.596
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.458 C2 C1 H9 111.458
C2 C4 H10 121.785 C3 C1 H8 111.458
C3 C1 H9 111.458 C3 C5 H11 121.785
C4 C5 H11 127.538 C5 C4 H10 127.538
H8 C1 H9 107.367

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