return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0954   1.0954 0.0000 0.0000
C2 0.0000 1.1975 0.1494   0.1494 0.0000 1.1975
C3 0.0000 -1.1975 0.1494   0.1494 0.0000 -1.1975
C4 0.0000 0.6715 -1.2567   -1.2567 0.0000 0.6715
C5 0.0000 -0.6715 -1.2567   -1.2567 0.0000 -0.6715
O6 0.0000 2.3802 0.4661   0.4661 0.0000 2.3802
O7 0.0000 -2.3802 0.4661   0.4661 0.0000 -2.3802
H8 0.8750 0.0000 1.7340   1.7340 0.8750 0.0000
H9 -0.8750 0.0000 1.7340   1.7340 -0.8750 0.0000
H10 0.0000 1.3259 -2.1052   -2.1052 0.0000 1.3259
H11 0.0000 -1.3259 -2.1052   -2.1052 0.0000 -1.3259
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5261 1.5261 2.4460 2.4460 2.4620 2.4620 1.0832 1.0832 3.4644 3.4644
C2 1.5261 2.3951 1.5013 2.3389 1.2243 3.5917 2.1704 2.1704 2.2583 3.3839
C3 1.5261 2.3951 2.3389 1.5013 3.5917 1.2243 2.1704 2.1704 3.3839 2.2583
C4 2.4460 1.5013 2.3389 1.3430 2.4265 3.5044 3.1876 3.1876 1.0716 2.1701
C5 2.4460 2.3389 1.5013 1.3430 3.5044 2.4265 3.1876 3.1876 2.1701 1.0716
O6 2.4620 1.2243 3.5917 2.4265 3.5044 4.7604 2.8352 2.8352 2.7791 4.5108
O7 2.4620 3.5917 1.2243 3.5044 2.4265 4.7604 2.8352 2.8352 4.5108 2.7791
H8 1.0832 2.1704 2.1704 3.1876 3.1876 2.8352 2.8352 1.7500 4.1549 4.1549
H9 1.0832 2.1704 2.1704 3.1876 3.1876 2.8352 2.8352 1.7500 4.1549 4.1549
H10 3.4644 2.2583 3.3839 1.0716 2.1701 2.7791 4.5108 4.1549 4.1549 2.6517
H11 3.4644 3.3839 2.2583 2.1701 1.0716 4.5108 2.7791 4.1549 4.1549 2.6517
Maximum atom distance is 4.7604Å 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 107.795 C1 C2 O6 126.700
C1 C3 C5 107.795 C1 C3 O7 126.700
C2 C1 C3 103.386 C2 C4 C5 110.512
C3 C5 C4 110.512 C4 C2 O6 125.505
C5 C3 O7 125.505
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.434 C2 C1 H9 111.434
C2 C4 H10 121.849 C3 C1 H8 111.434
C3 C1 H9 111.434 C3 C5 H11 121.849
C4 C5 H11 127.639 C5 C4 H10 127.639
H8 C1 H9 107.753

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