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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C4H2O3 (Maleic Anhydride)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.22963 0.08272 0.06081
Rotational Constants from 2010Vog/Alt:153
Calculated rotational constants for C4H2O3 (Maleic Anhydride).

Point Group C2v

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.485 2 5 2010Vog/Alt:153
rCC 1.332 6 7 2010Vog/Alt:153
rCO 1.386 1 2 2010Vog/Alt:153
rCO 1.192 2 4 2010Vog/Alt:153
rHC 1.078 5 8 2010Vog/Alt:153 assumed
aCCC 107.8 2 6 7 2010Vog/Alt:153
aCCO 129.2 4 2 6 2010Vog/Alt:153
aHCC 129.7 6 7 9 2010Vog/Alt:153 assumed
aCCO 108.2 1 2 6 2010Vog/Alt:153
aCOC 107.9 2 1 3 2010Vog/Alt:153
aOCO 122.6 1 2 4 2010Vog/Alt:153
picture of Maleic Anhydride

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C=C 1
H-C 2
C-O 2
C=O 2

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.9753
C2 0.0000 1.1206 0.1596
C3 0.0000 -1.1206 0.1596
O4 0.0000 2.2308 0.5936
O5 0.0000 -2.2308 0.5936
C6 0.0000 0.6654 -1.2539
C7 0.0000 -0.6654 -1.2539
H8 0.0000 1.3533 -2.0839
H9 0.0000 -1.3533 -2.0839

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.38601.38602.26322.26322.32642.32643.34513.3451
C21.38602.24121.19203.37941.48502.27772.25563.3397
C31.38602.24123.37941.19202.27771.48503.33972.2556
O42.26321.19203.37944.46162.42153.43532.81764.4737
O52.26323.37941.19204.46163.43532.42154.47372.8176
C62.32641.48502.27772.42153.43531.33081.07802.1826
C72.32642.27771.48503.43532.42151.33082.18261.0780
H83.34512.25563.33972.81764.47371.07802.18262.7065
H93.34513.33972.25564.47372.81762.18261.07802.7065

Calculated geometries for C4H2O3 (Maleic Anhydride).


References
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squib reference DOI
2010Vog/Alt:153 N Vogt, EP Altova, NM Karasev "Equilibrium structure of maleic anhydride from gas-phase electron difraction (GED) and quantum-chemical studies" Journal of Molecular Structure 978 (2010) 153-157 10.1016/j.molstruc.2010.02.037

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