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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

B97D3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9817   0.9817 0.0000 0.0000
C2 0.0000 1.1397 0.1568   0.1568 0.0000 1.1397
C3 0.0000 -1.1397 0.1568   0.1568 0.0000 -1.1397
O4 0.0000 2.2608 0.5994   0.5994 0.0000 2.2608
O5 0.0000 -2.2608 0.5994   0.5994 0.0000 -2.2608
C6 0.0000 0.6718 -1.2611   -1.2611 0.0000 0.6718
C7 0.0000 -0.6718 -1.2611   -1.2611 0.0000 -0.6718
H8 0.0000 1.3666 -2.0960   -2.0960 0.0000 1.3666
H9 0.0000 -1.3666 -2.0960   -2.0960 0.0000 -1.3666
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.4069 1.4069 2.2929 2.2929 2.3412 2.3412 3.3675 3.3675
C2 1.4069 2.2794 1.2053 3.4292 1.4930 2.3004 2.2642 3.3699
C3 1.4069 2.2794 3.4292 1.2053 2.3004 1.4930 3.3699 2.2642
O4 2.2929 1.2053 3.4292 4.5216 2.4467 3.4730 2.8399 4.5192
O5 2.2929 3.4292 1.2053 4.5216 3.4730 2.4467 4.5192 2.8399
C6 2.3412 1.4930 2.3004 2.4467 3.4730 1.3436 1.0862 2.2027
C7 2.3412 2.3004 1.4930 3.4730 2.4467 1.3436 2.2027 1.0862
H8 3.3675 2.2642 3.3699 2.8399 4.5192 1.0862 2.2027 2.7331
H9 3.3675 3.3699 2.2642 4.5192 2.8399 2.2027 1.0862 2.7331
Maximum atom distance is 4.5216Å between atoms O4 and O5.
picture of Maleic Anhydride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 O4 123.326 O1 C2 C6 107.003
O1 C3 O5 123.326 O1 C3 C7 107.003
C2 O1 C3 109.743 C2 C6 C7 108.126
C3 C7 C6 108.126 O4 C2 C6 129.671
O5 C3 C7 129.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 121.888 C3 C7 H9 121.888
C6 C7 H9 129.986 C7 C6 H8 129.986

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