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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

LSDA/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 1.0753   1.0753 0.0000 0.0000
C2 0.0000 1.1889 0.1470   0.1470 0.0000 1.1889
C3 0.0000 -1.1889 0.1470   0.1470 0.0000 -1.1889
C4 0.0000 0.6736 -1.2394   -1.2394 0.0000 0.6736
C5 0.0000 -0.6736 -1.2394   -1.2394 0.0000 -0.6736
O6 0.0000 2.3651 0.4620   0.4620 0.0000 2.3651
O7 0.0000 -2.3651 0.4620   0.4620 0.0000 -2.3651
H8 0.8852 0.0000 1.7360   1.7360 0.8852 0.0000
H9 -0.8852 0.0000 1.7360   1.7360 -0.8852 0.0000
H10 0.0000 1.3463 -2.1030   -2.1030 0.0000 1.3463
H11 0.0000 -1.3463 -2.1030   -2.1030 0.0000 -1.3463
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5084 1.5084 2.4108 2.4108 2.4433 2.4433 1.1046 1.1046 3.4517 3.4517
C2 1.5084 2.3777 1.4791 2.3218 1.2177 3.5678 2.1730 2.1730 2.2554 3.3895
C3 1.5084 2.3777 2.3218 1.4791 3.5678 1.2177 2.1730 2.1730 3.3895 2.2554
C4 2.4108 1.4791 2.3218 1.3471 2.3991 3.4825 3.1766 3.1766 1.0946 2.1967
C5 2.4108 2.3218 1.4791 1.3471 3.4825 2.3991 3.1766 3.1766 2.1967 1.0946
O6 2.4433 1.2177 3.5678 2.3991 3.4825 4.7301 2.8285 2.8285 2.7598 4.5114
O7 2.4433 3.5678 1.2177 3.4825 2.3991 4.7301 2.8285 2.8285 4.5114 2.7598
H8 1.1046 2.1730 2.1730 3.1766 3.1766 2.8285 2.8285 1.7703 4.1634 4.1634
H9 1.1046 2.1730 2.1730 3.1766 3.1766 2.8285 2.8285 1.7703 4.1634 4.1634
H10 3.4517 2.2554 3.3895 1.0946 2.1967 2.7598 4.5114 4.1634 4.1634 2.6925
H11 3.4517 3.3895 2.2554 2.1967 1.0946 4.5114 2.7598 4.1634 4.1634 2.6925
Maximum atom distance is 4.7301Å 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 107.597 C1 C2 O6 127.022
C1 C3 C5 107.597 C1 C3 O7 127.022
C2 C1 C3 104.028 C2 C4 C5 110.389
C3 C5 C4 110.389 C4 C2 O6 125.381
C5 C3 O7 125.381
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.601 C2 C1 H9 111.601
C2 C4 H10 121.692 C3 C1 H8 111.601
C3 C1 H9 111.601 C3 C5 H11 121.692
C4 C5 H11 127.919 C5 C4 H10 127.919
H8 C1 H9 106.524

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