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Geometry for C4H2O3 (Maleic Anhydride) 1A1 C2V

1910171554
InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H INChIKey=FPYJFEHAWHCUMM-UHFFFAOYSA-N

QCISD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9721   0.9721 0.0000 0.0000
C2 0.0000 1.1328 0.1596   0.1596 0.0000 1.1328
C3 0.0000 -1.1328 0.1596   0.1596 0.0000 -1.1328
O4 0.0000 2.2493 0.6020   0.6020 0.0000 2.2493
O5 0.0000 -2.2493 0.6020   0.6020 0.0000 -2.2493
C6 0.0000 0.6688 -1.2613   -1.2613 0.0000 0.6688
C7 0.0000 -0.6688 -1.2613   -1.2613 0.0000 -0.6688
H8 0.0000 1.3625 -2.0944   -2.0944 0.0000 1.3625
H9 0.0000 -1.3625 -2.0944   -2.0944 0.0000 -1.3625
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.3940 1.3940 2.2796 2.2796 2.3314 2.3314 3.3555 3.3555
C2 1.3940 2.2655 1.2010 3.4109 1.4948 2.2945 2.2657 3.3626
C3 1.3940 2.2655 3.4109 1.2010 2.2945 1.4948 3.3626 2.2657
O4 2.2796 1.2010 3.4109 4.4986 2.4433 3.4623 2.8385 4.5073
O5 2.2796 3.4109 1.2010 4.4986 3.4623 2.4433 4.5073 2.8385
C6 2.3314 1.4948 2.2945 2.4433 3.4623 1.3376 1.0841 2.1955
C7 2.3314 2.2945 1.4948 3.4623 2.4433 1.3376 2.1955 1.0841
H8 3.3555 2.2657 3.3626 2.8385 4.5073 1.0841 2.1955 2.7249
H9 3.3555 3.3626 2.2657 4.5073 2.8385 2.1955 1.0841 2.7249
Maximum atom distance is 4.5073Å between atoms O4 and H9.
picture of Maleic Anhydride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 O4 122.740 O1 C2 C6 107.567
O1 C3 O5 122.740 O1 C3 C7 107.567
C2 O1 C3 108.703 C2 C6 C7 108.082
C3 C7 C6 108.082 O4 C2 C6 129.694
O5 C3 C7 129.694
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 122.137 C3 C7 H9 122.137
C6 C7 H9 129.781 C7 C6 H8 129.781

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