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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

M06-2X/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9810   0.9810 0.0000 0.0000
C2 0.0000 1.1505 0.1589   0.1589 0.0000 1.1505
C3 0.0000 -1.1505 0.1589   0.1589 0.0000 -1.1505
O4 0.0000 2.2708 0.6021   0.6021 0.0000 2.2708
O5 0.0000 -2.2708 0.6021   0.6021 0.0000 -2.2708
C6 0.0000 0.6653 -1.2659   -1.2659 0.0000 0.6653
C7 0.0000 -0.6653 -1.2659   -1.2659 0.0000 -0.6653
H8 0.0000 1.3475 -2.0988   -2.0988 0.0000 1.3475
H9 0.0000 -1.3475 -2.0988   -2.0988 0.0000 -1.3475
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.4140 1.4140 2.3022 2.3022 2.3433 2.3433 3.3617 3.3617
C2 1.4140 2.3010 1.2047 3.4499 1.5052 2.3081 2.2663 3.3671
C3 1.4140 2.3010 3.4499 1.2047 2.3081 1.5052 3.3671 2.2663
O4 2.3022 1.2047 3.4499 4.5415 2.4631 3.4799 2.8543 4.5152
O5 2.3022 3.4499 1.2047 4.5415 3.4799 2.4631 4.5152 2.8543
C6 2.3433 1.5052 2.3081 2.4631 3.4799 1.3307 1.0766 2.1784
C7 2.3433 2.3081 1.5052 3.4799 2.4631 1.3307 2.1784 1.0766
H8 3.3617 2.2663 3.3671 2.8543 4.5152 1.0766 2.1784 2.6951
H9 3.3617 3.3671 2.2663 4.5152 2.8543 2.1784 1.0766 2.6951
Maximum atom distance is 4.5415Å 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 122.873 O1 C2 C6 106.740
O1 C3 O5 122.873 O1 C3 C7 106.740
C2 O1 C3 108.910 C2 C6 C7 108.805
C3 C7 C6 108.805 O4 C2 C6 130.388
O5 C3 C7 130.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 121.875 C3 C7 H9 121.875
C6 C7 H9 129.319 C7 C6 H8 129.319

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