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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=FULL/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 1.0850   1.0850 0.0000 0.0000
C2 0.0000 1.1973 0.1472   0.1472 0.0000 1.1973
C3 0.0000 -1.1973 0.1472   0.1472 0.0000 -1.1973
C4 0.0000 0.6738 -1.2462   -1.2462 0.0000 0.6738
C5 0.0000 -0.6738 -1.2462   -1.2462 0.0000 -0.6738
O6 0.0000 2.3787 0.4647   0.4647 0.0000 2.3787
O7 0.0000 -2.3787 0.4647   0.4647 0.0000 -2.3787
H8 0.8804 0.0000 1.7263   1.7263 0.8804 0.0000
H9 -0.8804 0.0000 1.7263   1.7263 -0.8804 0.0000
H10 0.0000 1.3286 -2.1047   -2.1047 0.0000 1.3286
H11 0.0000 -1.3286 -2.1047   -2.1047 0.0000 -1.3286
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5208 1.5208 2.4266 2.4266 2.4582 2.4582 1.0892 1.0892 3.4553 3.4553
C2 1.5208 2.3945 1.4885 2.3329 1.2234 3.5900 2.1684 2.1684 2.2557 3.3839
C3 1.5208 2.3945 2.3329 1.4885 3.5900 1.2234 2.1684 2.1684 3.3839 2.2557
C4 2.4266 1.4885 2.3329 1.3476 2.4154 3.4993 3.1725 3.1725 1.0797 2.1787
C5 2.4266 2.3329 1.4885 1.3476 3.4993 2.4154 3.1725 3.1725 2.1787 1.0797
O6 2.4582 1.2234 3.5900 2.4154 3.4993 4.7574 2.8328 2.8328 2.7757 4.5106
O7 2.4582 3.5900 1.2234 3.4993 2.4154 4.7574 2.8328 2.8328 4.5106 2.7757
H8 1.0892 2.1684 2.1684 3.1725 3.1725 2.8328 2.8328 1.7607 4.1493 4.1493
H9 1.0892 2.1684 2.1684 3.1725 3.1725 2.8328 2.8328 1.7607 4.1493 4.1493
H10 3.4553 2.2557 3.3839 1.0797 2.1787 2.7757 4.5106 4.1493 4.1493 2.6572
H11 3.4553 3.3839 2.2557 2.1787 1.0797 4.5106 2.7757 4.1493 4.1493 2.6572
Maximum atom distance is 4.7574Å 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 107.481 C1 C2 O6 126.885
C1 C3 C5 107.481 C1 C3 O7 126.885
C2 C1 C3 103.857 C2 C4 C5 110.591
C3 C5 C4 110.591 C4 C2 O6 125.634
C5 C3 O7 125.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.290 C2 C1 H9 111.290
C2 C4 H10 122.073 C3 C1 H8 111.290
C3 C1 H9 111.290 C3 C5 H11 122.073
C4 C5 H11 127.336 C5 C4 H10 127.336
H8 C1 H9 107.853

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