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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

mPW1PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0853   1.0853 0.0000 0.0000
C2 0.0000 1.1975 0.1493   0.1493 0.0000 1.1975
C3 0.0000 -1.1975 0.1493   0.1493 0.0000 -1.1975
C4 0.0000 0.6705 -1.2442   -1.2442 0.0000 0.6705
C5 0.0000 -0.6705 -1.2442   -1.2442 0.0000 -0.6705
O6 0.0000 2.3657 0.4605   0.4605 0.0000 2.3657
O7 0.0000 -2.3657 0.4605   0.4605 0.0000 -2.3657
H8 0.8803 0.0000 1.7335   1.7335 0.8803 0.0000
H9 -0.8803 0.0000 1.7335   1.7335 -0.8803 0.0000
H10 0.0000 1.3299 -2.1034   -2.1034 0.0000 1.3299
H11 0.0000 -1.3299 -2.1034   -2.1034 0.0000 -1.3299
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5199 1.5199 2.4241 2.4241 2.4468 2.4468 1.0932 1.0932 3.4550 3.4550
C2 1.5199 2.3951 1.4898 2.3305 1.2089 3.5768 2.1723 2.1723 2.2566 3.3857
C3 1.5199 2.3951 2.3305 1.4898 3.5768 1.2089 2.1723 2.1723 3.3857 2.2566
C4 2.4241 1.4898 2.3305 1.3410 2.4041 3.4820 3.1767 3.1767 1.0831 2.1772
C5 2.4241 2.3305 1.4898 1.3410 3.4820 2.4041 3.1767 3.1767 2.1772 1.0831
O6 2.4468 1.2089 3.5768 2.4041 3.4820 4.7313 2.8270 2.8270 2.7652 4.4979
O7 2.4468 3.5768 1.2089 3.4820 2.4041 4.7313 2.8270 2.8270 4.4979 2.7652
H8 1.0932 2.1723 2.1723 3.1767 3.1767 2.8270 2.8270 1.7606 4.1552 4.1552
H9 1.0932 2.1723 2.1723 3.1767 3.1767 2.8270 2.8270 1.7606 4.1552 4.1552
H10 3.4550 2.2566 3.3857 1.0831 2.1772 2.7652 4.4979 4.1552 4.1552 2.6599
H11 3.4550 3.3857 2.2566 2.1772 1.0831 4.4979 2.7652 4.1552 4.1552 2.6599
Maximum atom distance is 4.7313Å 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 107.295 C1 C2 O6 127.069
C1 C3 C5 107.295 C1 C3 O7 127.069
C2 C1 C3 103.976 C2 C4 C5 110.717
C3 C5 C4 110.717 C4 C2 O6 125.636
C5 C3 O7 125.636
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.415 C2 C1 H9 111.415
C2 C4 H10 121.777 C3 C1 H8 111.415
C3 C1 H9 111.415 C3 C5 H11 121.777
C4 C5 H11 127.506 C5 C4 H10 127.506
H8 C1 H9 107.273

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