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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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0828   1.0828 0.0000 0.0000
C2 0.0000 1.1978 0.1500   0.1500 0.0000 1.1978
C3 0.0000 -1.1978 0.1500   0.1500 0.0000 -1.1978
C4 0.0000 0.6690 -1.2417   -1.2417 0.0000 0.6690
C5 0.0000 -0.6690 -1.2417   -1.2417 0.0000 -0.6690
O6 0.0000 2.3599 0.4589   0.4589 0.0000 2.3599
O7 0.0000 -2.3599 0.4589   0.4589 0.0000 -2.3599
H8 0.8784 0.0000 1.7319   1.7319 0.8784 0.0000
H9 -0.8784 0.0000 1.7319   1.7319 -0.8784 0.0000
H10 0.0000 1.3279 -2.1011   -2.1011 0.0000 1.3279
H11 0.0000 -1.3279 -2.1011   -2.1011 0.0000 -1.3279
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5181 1.5181 2.4188 2.4188 2.4410 2.4410 1.0922 1.0922 3.4496 3.4496
C2 1.5181 2.3955 1.4888 2.3284 1.2026 3.5711 2.1699 2.1699 2.2548 3.3832
C3 1.5181 2.3955 2.3284 1.4888 3.5711 1.2026 2.1699 2.1699 3.3832 2.2548
C4 2.4188 1.4888 2.3284 1.3379 2.3982 3.4737 3.1720 3.1720 1.0829 2.1739
C5 2.4188 2.3284 1.4888 1.3379 3.4737 2.3982 3.1720 3.1720 2.1739 1.0829
O6 2.4410 1.2026 3.5711 2.3982 3.4737 4.7199 2.8216 2.8216 2.7602 4.4893
O7 2.4410 3.5711 1.2026 3.4737 2.3982 4.7199 2.8216 2.8216 4.4893 2.7602
H8 1.0922 2.1699 2.1699 3.1720 3.1720 2.8216 2.8216 1.7568 4.1505 4.1505
H9 1.0922 2.1699 2.1699 3.1720 3.1720 2.8216 2.8216 1.7568 4.1505 4.1505
H10 3.4496 2.2548 3.3832 1.0829 2.1739 2.7602 4.4893 4.1505 4.1505 2.6557
H11 3.4496 3.3832 2.2548 2.1739 1.0829 4.4893 2.7602 4.1505 4.1505 2.6557
Maximum atom distance is 4.7199Å 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 107.105 C1 C2 O6 127.204
C1 C3 C5 107.105 C1 C3 O7 127.204
C2 C1 C3 104.179 C2 C4 C5 110.805
C3 C5 C4 110.805 C4 C2 O6 125.691
C5 C3 O7 125.691
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.418 C2 C1 H9 111.418
C2 C4 H10 121.716 C3 C1 H8 111.418
C3 C1 H9 111.418 C3 C5 H11 121.716
C4 C5 H11 127.479 C5 C4 H10 127.479
H8 C1 H9 107.070

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