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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

mPW1PW91/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9666   0.0000 0.9666 0.0000
C2 0.0000 1.1242 0.1581   1.1242 0.1581 0.0000
C3 0.0000 -1.1242 0.1581   -1.1242 0.1581 0.0000
O4 0.0000 2.2324 0.6008   2.2324 0.6008 0.0000
O5 0.0000 -2.2324 0.6008   -2.2324 0.6008 0.0000
C6 0.0000 0.6675 -1.2555   0.6675 -1.2555 0.0000
C7 0.0000 -0.6675 -1.2555   -0.6675 -1.2555 0.0000
H8 0.0000 1.3638 -2.0882   1.3638 -2.0882 0.0000
H9 0.0000 -1.3638 -2.0882   -1.3638 -2.0882 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.3847 1.3847 2.2622 2.2622 2.3202 2.3202 3.3454 3.3454
C2 1.3847 2.2484 1.1934 3.3857 1.4855 2.2822 2.2590 3.3520
C3 1.3847 2.2484 3.3857 1.1934 2.2822 1.4855 3.3520 2.2590
O4 2.2622 1.1934 3.3857 4.4648 2.4279 3.4432 2.8258 4.4904
O5 2.2622 3.3857 1.1934 4.4648 3.4432 2.4279 4.4904 2.8258
C6 2.3202 1.4855 2.2822 2.4279 3.4432 1.3351 1.0854 2.1954
C7 2.3202 2.2822 1.4855 3.4432 2.4279 1.3351 2.1954 1.0854
H8 3.3454 2.2590 3.3520 2.8258 4.4904 1.0854 2.1954 2.7277
H9 3.3454 3.3520 2.2590 4.4904 2.8258 2.1954 1.0854 2.7277
Maximum atom distance is 4.4904Å 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 122.499 O1 C2 C6 107.822
O1 C3 O5 122.499 O1 C3 C7 107.822
C2 O1 C3 108.552 C2 C6 C7 107.903
C3 C7 C6 107.903 O4 C2 C6 129.679
O5 C3 C7 129.679
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 122.194 C3 C7 H9 122.194
C6 C7 H9 129.904 C7 C6 H8 129.904

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