return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B97D3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9821   0.9821 0.0000 0.0000
C2 0.0000 1.1396 0.1561   0.1561 0.0000 1.1396
C3 0.0000 -1.1396 0.1561   0.1561 0.0000 -1.1396
O4 0.0000 2.2614 0.6001   0.6001 0.0000 2.2614
O5 0.0000 -2.2614 0.6001   0.6001 0.0000 -2.2614
C6 0.0000 0.6725 -1.2616   -1.2616 0.0000 0.6725
C7 0.0000 -0.6725 -1.2616   -1.2616 0.0000 -0.6725
H8 0.0000 1.3670 -2.0958   -2.0958 0.0000 1.3670
H9 0.0000 -1.3670 -2.0958   -2.0958 0.0000 -1.3670
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.4075 1.4075 2.2934 2.2934 2.3423 2.3423 3.3678 3.3678
C2 1.4075 2.2792 1.2065 3.4299 1.4927 2.3008 2.2633 3.3696
C3 1.4075 2.2792 3.4299 1.2065 2.3008 1.4927 3.3696 2.2633
O4 2.2934 1.2065 3.4299 4.5228 2.4476 3.4747 2.8404 4.5203
O5 2.2934 3.4299 1.2065 4.5228 3.4747 2.4476 4.5203 2.8404
C6 2.3423 1.4927 2.3008 2.4476 3.4747 1.3450 1.0854 2.2035
C7 2.3423 2.3008 1.4927 3.4747 2.4476 1.3450 2.2035 1.0854
H8 3.3678 2.2633 3.3696 2.8404 4.5203 1.0854 2.2035 2.7341
H9 3.3678 3.3696 2.2633 4.5203 2.8404 2.2035 1.0854 2.7341
Maximum atom distance is 4.5228Å 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 123.273 O1 C2 C6 107.051
O1 C3 O5 123.273 O1 C3 C7 107.051
C2 O1 C3 109.701 C2 C6 C7 108.099
C3 C7 C6 108.099 O4 C2 C6 129.676
O5 C3 C7 129.676
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 121.897 C3 C7 H9 121.897
C6 C7 H9 130.005 C7 C6 H8 130.005

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