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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

B1B95/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0843   1.0843 0.0000 0.0000
C2 0.0000 1.1936 0.1484   0.1484 0.0000 1.1936
C3 0.0000 -1.1936 0.1484   0.1484 0.0000 -1.1936
C4 0.0000 0.6710 -1.2438   -1.2438 0.0000 0.6710
C5 0.0000 -0.6710 -1.2438   -1.2438 0.0000 -0.6710
O6 0.0000 2.3639 0.4613   0.4613 0.0000 2.3639
O7 0.0000 -2.3639 0.4613   0.4613 0.0000 -2.3639
H8 0.8809 0.0000 1.7316   1.7316 0.8809 0.0000
H9 -0.8809 0.0000 1.7316   1.7316 -0.8809 0.0000
H10 0.0000 1.3319 -2.1023   -2.1023 0.0000 1.3319
H11 0.0000 -1.3319 -2.1023   -2.1023 0.0000 -1.3319
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5168 1.5168 2.4229 2.4229 2.4446 2.4446 1.0932 1.0932 3.4537 3.4537
C2 1.5168 2.3873 1.4871 2.3271 1.2113 3.5713 2.1696 2.1696 2.2549 3.3829
C3 1.5168 2.3873 2.3271 1.4871 3.5713 1.2113 2.1696 2.1696 3.3829 2.2549
C4 2.4229 1.4871 2.3271 1.3420 2.4027 3.4811 3.1748 3.1748 1.0834 2.1791
C5 2.4229 2.3271 1.4871 1.3420 3.4811 2.4027 3.1748 3.1748 2.1791 1.0834
O6 2.4446 1.2113 3.5713 2.4027 3.4811 4.7278 2.8245 2.8245 2.7635 4.4978
O7 2.4446 3.5713 1.2113 3.4811 2.4027 4.7278 2.8245 2.8245 4.4978 2.7635
H8 1.0932 2.1696 2.1696 3.1748 3.1748 2.8245 2.8245 1.7619 4.1531 4.1531
H9 1.0932 2.1696 2.1696 3.1748 3.1748 2.8245 2.8245 1.7619 4.1531 4.1531
H10 3.4537 2.2549 3.3829 1.0834 2.1791 2.7635 4.4978 4.1531 4.1531 2.6637
H11 3.4537 3.3829 2.2549 2.1791 1.0834 4.4978 2.7635 4.1531 4.1531 2.6637
Maximum atom distance is 4.7278Å 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 107.522 C1 C2 O6 126.935
C1 C3 C5 107.522 C1 C3 O7 126.935
C2 C1 C3 103.803 C2 C4 C5 110.576
C3 C5 C4 110.576 C4 C2 O6 125.543
C5 C3 O7 125.543
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.430 C2 C1 H9 111.430
C2 C4 H10 121.833 C3 C1 H8 111.430
C3 C1 H9 111.430 C3 C5 H11 121.833
C4 C5 H11 127.590 C5 C4 H10 127.590
H8 C1 H9 107.382

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