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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 1.0833   1.0833 0.0000 0.0000
C2 0.0000 1.1970 0.1501   0.1501 0.0000 1.1970
C3 0.0000 -1.1970 0.1501   0.1501 0.0000 -1.1970
C4 0.0000 0.6688 -1.2421   -1.2421 0.0000 0.6688
C5 0.0000 -0.6688 -1.2421   -1.2421 0.0000 -0.6688
O6 0.0000 2.3592 0.4592   0.4592 0.0000 2.3592
O7 0.0000 -2.3592 0.4592   0.4592 0.0000 -2.3592
H8 0.8802 0.0000 1.7295   1.7295 0.8802 0.0000
H9 -0.8802 0.0000 1.7295   1.7295 -0.8802 0.0000
H10 0.0000 1.3284 -2.1001   -2.1001 0.0000 1.3284
H11 0.0000 -1.3284 -2.1001   -2.1001 0.0000 -1.3284
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5178 1.5178 2.4197 2.4197 2.4404 2.4404 1.0920 1.0920 3.4495 3.4495
C2 1.5178 2.3940 1.4890 2.3280 1.2026 3.5696 2.1685 2.1685 2.2540 3.3825
C3 1.5178 2.3940 2.3280 1.4890 3.5696 1.2026 2.1685 2.1685 3.3825 2.2540
C4 2.4197 1.4890 2.3280 1.3376 2.3983 3.4732 3.1706 3.1706 1.0822 2.1738
C5 2.4197 2.3280 1.4890 1.3376 3.4732 2.3983 3.1706 3.1706 2.1738 1.0822
O6 2.4404 1.2026 3.5696 2.3983 3.4732 4.7184 2.8204 2.8204 2.7591 4.4887
O7 2.4404 3.5696 1.2026 3.4732 2.3983 4.7184 2.8204 2.8204 4.4887 2.7591
H8 1.0920 2.1685 2.1685 3.1706 3.1706 2.8204 2.8204 1.7604 4.1480 4.1480
H9 1.0920 2.1685 2.1685 3.1706 3.1706 2.8204 2.8204 1.7604 4.1480 4.1480
H10 3.4495 2.2540 3.3825 1.0822 2.1738 2.7591 4.4887 4.1480 4.1480 2.6569
H11 3.4495 3.3825 2.2540 2.1738 1.0822 4.4887 2.7591 4.1480 4.1480 2.6569
Maximum atom distance is 4.7184Å 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 107.164 C1 C2 O6 127.165
C1 C3 C5 107.164 C1 C3 O7 127.165
C2 C1 C3 104.118 C2 C4 C5 110.776
C3 C5 C4 110.776 C4 C2 O6 125.670
C5 C3 O7 125.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.338 C2 C1 H9 111.338
C2 C4 H10 121.671 C3 C1 H8 111.338
C3 C1 H9 111.338 C3 C5 H11 121.671
C4 C5 H11 127.552 C5 C4 H10 127.552
H8 C1 H9 107.430

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