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

LSDA/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 1.0720   1.0720 0.0000 0.0000
C2 0.0000 1.2036 0.1480   0.1480 0.0000 1.2036
C3 0.0000 -1.2036 0.1480   0.1480 0.0000 -1.2036
C4 0.0000 0.6714 -1.2395   -1.2395 0.0000 0.6714
C5 0.0000 -0.6714 -1.2395   -1.2395 0.0000 -0.6714
O6 0.0000 2.3923 0.4641   0.4641 0.0000 2.3923
O7 0.0000 -2.3923 0.4641   0.4641 0.0000 -2.3923
H8 0.8908 0.0000 1.7265   1.7265 0.8908 0.0000
H9 -0.8908 0.0000 1.7265   1.7265 -0.8908 0.0000
H10 0.0000 1.3330 -2.1064   -2.1064 0.0000 1.3330
H11 0.0000 -1.3330 -2.1064   -2.1064 0.0000 -1.3330
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5174 1.5174 2.4071 2.4071 2.4683 2.4683 1.1053 1.1053 3.4466 3.4466
C2 1.5174 2.4071 1.4861 2.3325 1.2300 3.6097 2.1757 2.1757 2.2581 3.3936
C3 1.5174 2.4071 2.3325 1.4861 3.6097 1.2300 2.1757 2.1757 3.3936 2.2581
C4 2.4071 1.4861 2.3325 1.3427 2.4215 3.5054 3.1688 3.1688 1.0905 2.1838
C5 2.4071 2.3325 1.4861 1.3427 3.5054 2.4215 3.1688 3.1688 2.1838 1.0905
O6 2.4683 1.2300 3.6097 2.4215 3.5054 4.7845 2.8478 2.8478 2.7802 4.5260
O7 2.4683 3.6097 1.2300 3.5054 2.4215 4.7845 2.8478 2.8478 4.5260 2.7802
H8 1.1053 2.1757 2.1757 3.1688 3.1688 2.8478 2.8478 1.7816 4.1546 4.1546
H9 1.1053 2.1757 2.1757 3.1688 3.1688 2.8478 2.8478 1.7816 4.1546 4.1546
H10 3.4466 2.2581 3.3936 1.0905 2.1838 2.7802 4.5260 4.1546 4.1546 2.6660
H11 3.4466 3.3936 2.2581 2.1838 1.0905 4.5260 2.7802 4.1546 4.1546 2.6660
Maximum atom distance is 4.7845Å 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 106.530 C1 C2 O6 127.592
C1 C3 C5 106.530 C1 C3 O7 127.592
C2 C1 C3 104.969 C2 C4 C5 110.985
C3 C5 C4 110.985 C4 C2 O6 125.877
C5 C3 O7 125.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.134 C2 C1 H9 111.134
C2 C4 H10 121.664 C3 C1 H8 111.134
C3 C1 H9 111.134 C3 C5 H11 121.664
C4 C5 H11 127.351 C5 C4 H10 127.351
H8 C1 H9 107.395

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