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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

CISD/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 1.0934   1.0934 0.0000 0.0000
C2 0.0000 1.2104 0.1512   0.1512 0.0000 1.2104
C3 0.0000 -1.2104 0.1512   0.1512 0.0000 -1.2104
C4 0.0000 0.6666 -1.2532   -1.2532 0.0000 0.6666
C5 0.0000 -0.6666 -1.2532   -1.2532 0.0000 -0.6666
O6 0.0000 2.3915 0.4644   0.4644 0.0000 2.3915
O7 0.0000 -2.3915 0.4644   0.4644 0.0000 -2.3915
H8 0.8851 0.0000 1.7293   1.7293 0.8851 0.0000
H9 -0.8851 0.0000 1.7293   1.7293 -0.8851 0.0000
H10 0.0000 1.3147 -2.1124   -2.1124 0.0000 1.3147
H11 0.0000 -1.3147 -2.1124   -2.1124 0.0000 -1.3147
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5339 1.5339 2.4395 2.4395 2.4729 2.4729 1.0898 1.0898 3.4649 3.4649
C2 1.5339 2.4208 1.5060 2.3442 1.2220 3.6155 2.1769 2.1769 2.2660 3.3911
C3 1.5339 2.4208 2.3442 1.5060 3.6155 1.2220 2.1769 2.1769 3.3911 2.2660
C4 2.4395 1.5060 2.3442 1.3333 2.4342 3.5075 3.1816 3.1816 1.0762 2.1596
C5 2.4395 2.3442 1.5060 1.3333 3.5075 2.4342 3.1816 3.1816 2.1596 1.0762
O6 2.4729 1.2220 3.6155 2.4342 3.5075 4.7831 2.8466 2.8466 2.7927 4.5140
O7 2.4729 3.6155 1.2220 3.5075 2.4342 4.7831 2.8466 2.8466 4.5140 2.7927
H8 1.0898 2.1769 2.1769 3.1816 3.1816 2.8466 2.8466 1.7703 4.1557 4.1557
H9 1.0898 2.1769 2.1769 3.1816 3.1816 2.8466 2.8466 1.7703 4.1557 4.1557
H10 3.4649 2.2660 3.3911 1.0762 2.1596 2.7927 4.5140 4.1557 4.1557 2.6294
H11 3.4649 3.3911 2.2660 2.1596 1.0762 4.5140 2.7927 4.1557 4.1557 2.6294
Maximum atom distance is 4.7831Å 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 106.734 C1 C2 O6 127.251
C1 C3 C5 106.734 C1 C3 O7 127.251
C2 C1 C3 104.201 C2 C4 C5 111.165
C3 C5 C4 111.165 C4 C2 O6 126.015
C5 C3 O7 126.015
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.001 C2 C1 H9 111.001
C2 C4 H10 121.807 C3 C1 H8 111.001
C3 C1 H9 111.001 C3 C5 H11 121.807
C4 C5 H11 127.027 C5 C4 H10 127.027
H8 C1 H9 108.618

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