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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

B1B95/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0817   1.0817 0.0000 0.0000
C2 0.0000 1.1960 0.1498   0.1498 0.0000 1.1960
C3 0.0000 -1.1960 0.1498   0.1498 0.0000 -1.1960
C4 0.0000 0.6712 -1.2426   -1.2426 0.0000 0.6712
C5 0.0000 -0.6712 -1.2426   -1.2426 0.0000 -0.6712
O6 0.0000 2.3635 0.4604   0.4604 0.0000 2.3635
O7 0.0000 -2.3635 0.4604   0.4604 0.0000 -2.3635
H8 0.8837 0.0000 1.7349   1.7349 0.8837 0.0000
H9 -0.8837 0.0000 1.7349   1.7349 -0.8837 0.0000
H10 0.0000 1.3350 -2.1066   -2.1066 0.0000 1.3350
H11 0.0000 -1.3350 -2.1066   -2.1066 0.0000 -1.3350
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5162 1.5162 2.4193 2.4193 2.4438 2.4438 1.0989 1.0989 3.4565 3.4565
C2 1.5162 2.3921 1.4880 2.3292 1.2081 3.5730 2.1735 2.1735 2.2606 3.3907
C3 1.5162 2.3921 2.3292 1.4880 3.5730 1.2081 2.1735 2.1735 3.3907 2.2606
C4 2.4193 1.4880 2.3292 1.3423 2.4009 3.4798 3.1776 3.1776 1.0896 2.1843
C5 2.4193 2.3292 1.4880 1.3423 3.4798 2.4009 3.1776 3.1776 2.1843 1.0896
O6 2.4438 1.2081 3.5730 2.4009 3.4798 4.7269 2.8269 2.8269 2.7654 4.5020
O7 2.4438 3.5730 1.2081 3.4798 2.4009 4.7269 2.8269 2.8269 4.5020 2.7654
H8 1.0989 2.1735 2.1735 3.1776 3.1776 2.8269 2.8269 1.7673 4.1618 4.1618
H9 1.0989 2.1735 2.1735 3.1776 3.1776 2.8269 2.8269 1.7673 4.1618 4.1618
H10 3.4565 2.2606 3.3907 1.0896 2.1843 2.7654 4.5020 4.1618 4.1618 2.6700
H11 3.4565 3.3907 2.2606 2.1843 1.0896 4.5020 2.7654 4.1618 4.1618 2.6700
Maximum atom distance is 4.7269Å 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 107.271 C1 C2 O6 127.172
C1 C3 C5 107.271 C1 C3 O7 127.172
C2 C1 C3 104.149 C2 C4 C5 110.654
C3 C5 C4 110.654 C4 C2 O6 125.557
C5 C3 O7 125.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.431 C2 C1 H9 111.431
C2 C4 H10 121.810 C3 C1 H8 111.431
C3 C1 H9 111.431 C3 C5 H11 121.810
C4 C5 H11 127.535 C5 C4 H10 127.535
H8 C1 H9 107.052

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