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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

QCISD/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 1.0945   1.0945 0.0000 0.0000
C2 0.0000 1.2097 0.1520   0.1520 0.0000 1.2097
C3 0.0000 -1.2097 0.1520   0.1520 0.0000 -1.2097
C4 0.0000 0.6771 -1.2581   -1.2581 0.0000 0.6771
C5 0.0000 -0.6771 -1.2581   -1.2581 0.0000 -0.6771
O6 0.0000 2.3828 0.4671   0.4671 0.0000 2.3828
O7 0.0000 -2.3828 0.4671   0.4671 0.0000 -2.3828
H8 0.8919 0.0000 1.7444   1.7444 0.8919 0.0000
H9 -0.8919 0.0000 1.7444   1.7444 -0.8919 0.0000
H10 0.0000 1.3414 -2.1279   -2.1279 0.0000 1.3414
H11 0.0000 -1.3414 -2.1279   -2.1279 0.0000 -1.3414
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5335 1.5335 2.4482 2.4482 2.4640 2.4640 1.1036 1.1036 3.4905 3.4905
C2 1.5335 2.4194 1.5073 2.3555 1.2147 3.6063 2.1897 2.1897 2.2837 3.4214
C3 1.5335 2.4194 2.3555 1.5073 3.6063 1.2147 2.1897 2.1897 3.4214 2.2837
C4 2.4482 1.5073 2.3555 1.3543 2.4261 3.5128 3.2046 3.2046 1.0944 2.1979
C5 2.4482 2.3555 1.5073 1.3543 3.5128 2.4261 3.2046 3.2046 2.1979 1.0944
O6 2.4640 1.2147 3.6063 2.4261 3.5128 4.7657 2.8469 2.8469 2.7962 4.5391
O7 2.4640 3.6063 1.2147 3.5128 2.4261 4.7657 2.8469 2.8469 4.5391 2.7962
H8 1.1036 2.1897 2.1897 3.2046 3.2046 2.8469 2.8469 1.7838 4.1940 4.1940
H9 1.1036 2.1897 2.1897 3.2046 3.2046 2.8469 2.8469 1.7838 4.1940 4.1940
H10 3.4905 2.2837 3.4214 1.0944 2.1979 2.7962 4.5391 4.1940 4.1940 2.6827
H11 3.4905 3.4214 2.2837 2.1979 1.0944 4.5391 2.7962 4.1940 4.1940 2.6827
Maximum atom distance is 4.7657Å 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 107.233 C1 C2 O6 127.041
C1 C3 C5 107.233 C1 C3 O7 127.041
C2 C1 C3 104.152 C2 C4 C5 110.690
C3 C5 C4 110.690 C4 C2 O6 125.726
C5 C3 O7 125.726
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.221 C2 C1 H9 111.221
C2 C4 H10 121.943 C3 C1 H8 111.221
C3 C1 H9 111.221 C3 C5 H11 121.943
C4 C5 H11 127.367 C5 C4 H10 127.367
H8 C1 H9 107.838

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