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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

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9698   0.9698 0.0000 0.0000
C2 0.0000 1.1258 0.1585   0.1585 0.0000 1.1258
C3 0.0000 -1.1258 0.1585   0.1585 0.0000 -1.1258
O4 0.0000 2.2375 0.5994   0.5994 0.0000 2.2375
O5 0.0000 -2.2375 0.5994   0.5994 0.0000 -2.2375
C6 0.0000 0.6684 -1.2569   -1.2569 0.0000 0.6684
C7 0.0000 -0.6684 -1.2569   -1.2569 0.0000 -0.6684
H8 0.0000 1.3619 -2.0838   -2.0838 0.0000 1.3619
H9 0.0000 -1.3619 -2.0838   -2.0838 0.0000 -1.3619
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.3877 1.3877 2.2680 2.2680 2.3248 2.3248 3.3436 3.3436
C2 1.3877 2.2516 1.1960 3.3921 1.4874 2.2852 2.2547 3.3491
C3 1.3877 2.2516 3.3921 1.1960 2.2852 1.4874 3.3491 2.2547
O4 2.2680 1.1960 3.3921 4.4750 2.4306 3.4482 2.8224 4.4895
O5 2.2680 3.3921 1.1960 4.4750 3.4482 2.4306 4.4895 2.8224
C6 2.3248 1.4874 2.2852 2.4306 3.4482 1.3369 1.0792 2.1923
C7 2.3248 2.2852 1.4874 3.4482 2.4306 1.3369 2.1923 1.0792
H8 3.3436 2.2547 3.3491 2.8224 4.4895 1.0792 2.1923 2.7239
H9 3.3436 3.3491 2.2547 4.4895 2.8224 2.1923 1.0792 2.7239
Maximum atom distance is 4.4895Å 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 122.587 O1 C2 C6 107.872
O1 C3 O5 122.587 O1 C3 C7 107.872
C2 O1 C3 108.440 C2 C6 C7 107.908
C3 C7 C6 107.908 O4 C2 C6 129.541
O5 C3 C7 129.541
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 122.107 C3 C7 H9 122.107
C6 C7 H9 129.985 C7 C6 H8 129.985

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