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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

HF/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 0.9473   0.0000 0.9473 0.0000
C2 0.0000 1.1141 0.1671   1.1141 0.1671 0.0000
C3 0.0000 -1.1141 0.1671   -1.1141 0.1671 0.0000
O4 0.0000 2.2037 0.5996   2.2037 0.5996 0.0000
O5 0.0000 -2.2037 0.5996   -2.2037 0.5996 0.0000
C6 0.0000 0.6585 -1.2526   0.6585 -1.2526 0.0000
C7 0.0000 -0.6585 -1.2526   -0.6585 -1.2526 0.0000
H8 0.0000 1.3472 -2.0723   1.3472 -2.0723 0.0000
H9 0.0000 -1.3472 -2.0723   -1.3472 -2.0723 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O1 1.3601 1.3601 2.2310 2.2310 2.2964 2.2964 3.3065 3.3065
C2 1.3601 2.2281 1.1723 3.3458 1.4910 2.2710 2.2515 3.3275
C3 1.3601 2.2281 3.3458 1.1723 2.2710 1.4910 3.3275 2.2515
O4 2.2310 1.1723 3.3458 4.4074 2.4121 3.4092 2.8058 4.4438
O5 2.2310 3.3458 1.1723 4.4074 3.4092 2.4121 4.4438 2.8058
C6 2.2964 1.4910 2.2710 2.4121 3.4092 1.3171 1.0706 2.1667
C7 2.2964 2.2710 1.4910 3.4092 2.4121 1.3171 2.1667 1.0706
H8 3.3065 2.2515 3.3275 2.8058 4.4438 1.0706 2.1667 2.6943
H9 3.3065 3.3275 2.2515 4.4438 2.8058 2.1667 1.0706 2.6943
Maximum atom distance is 4.4438Å 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 123.345 O1 C2 C6 107.215
O1 C3 O5 123.345 O1 C3 C7 107.215
C2 O1 C3 109.988 C2 C6 C7 107.790
C3 C7 C6 107.790 O4 C2 C6 129.440
O5 C3 C7 129.440
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H8 122.177 C3 C7 H9 122.177
C6 C7 H9 130.033 C7 C6 H8 130.033

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