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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

HF/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0889   1.0889 0.0000 0.0000
C2 0.0000 1.1940 0.1483   0.1483 0.0000 1.1940
C3 0.0000 -1.1940 0.1483   0.1483 0.0000 -1.1940
C4 0.0000 0.6692 -1.2502   -1.2502 0.0000 0.6692
C5 0.0000 -0.6692 -1.2502   -1.2502 0.0000 -0.6692
O6 0.0000 2.3696 0.4645   0.4645 0.0000 2.3696
O7 0.0000 -2.3696 0.4645   0.4645 0.0000 -2.3696
H8 0.8726 0.0000 1.7274   1.7274 0.8726 0.0000
H9 -0.8726 0.0000 1.7274   1.7274 -0.8726 0.0000
H10 0.0000 1.3202 -2.0985   -2.0985 0.0000 1.3202
H11 0.0000 -1.3202 -2.0985   -2.0985 0.0000 -1.3202
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5199 1.5199 2.4330 2.4330 2.4504 2.4504 1.0813 1.0813 3.4499 3.4499
C2 1.5199 2.3879 1.4937 2.3297 1.2174 3.5775 2.1635 2.1635 2.2503 3.3718
C3 1.5199 2.3879 2.3297 1.4937 3.5775 1.2174 2.1635 2.1635 3.3718 2.2503
C4 2.4330 1.4937 2.3297 1.3385 2.4149 3.4892 3.1742 3.1742 1.0693 2.1628
C5 2.4330 2.3297 1.4937 1.3385 3.4892 2.4149 3.1742 3.1742 2.1628 1.0693
O6 2.4504 1.2174 3.5775 2.4149 3.4892 4.7391 2.8233 2.8233 2.7695 4.4926
O7 2.4504 3.5775 1.2174 3.4892 2.4149 4.7391 2.8233 2.8233 4.4926 2.7695
H8 1.0813 2.1635 2.1635 3.1742 3.1742 2.8233 2.8233 1.7451 4.1403 4.1403
H9 1.0813 2.1635 2.1635 3.1742 3.1742 2.8233 2.8233 1.7451 4.1403 4.1403
H10 3.4499 2.2503 3.3718 1.0693 2.1628 2.7695 4.4926 4.1403 4.1403 2.6405
H11 3.4499 3.3718 2.2503 2.1628 1.0693 4.4926 2.7695 4.1403 4.1403 2.6405
Maximum atom distance is 4.7391Å 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 107.664 C1 C2 O6 126.713
C1 C3 C5 107.664 C1 C3 O7 126.713
C2 C1 C3 103.540 C2 C4 C5 110.566
C3 C5 C4 110.566 C4 C2 O6 125.623
C5 C3 O7 125.623
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.436 C2 C1 H9 111.436
C2 C4 H10 121.929 C3 C1 H8 111.436
C3 C1 H9 111.436 C3 C5 H11 121.929
C4 C5 H11 127.505 C5 C4 H10 127.505
H8 C1 H9 107.605

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