|
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
QCISD/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 |
0.9721 |
|
0.9721 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1328 |
0.1596 |
|
0.1596 |
0.0000 |
1.1328 |
| C3 |
0.0000 |
-1.1328 |
0.1596 |
|
0.1596 |
0.0000 |
-1.1328 |
| O4 |
0.0000 |
2.2493 |
0.6020 |
|
0.6020 |
0.0000 |
2.2493 |
| O5 |
0.0000 |
-2.2493 |
0.6020 |
|
0.6020 |
0.0000 |
-2.2493 |
| C6 |
0.0000 |
0.6688 |
-1.2613 |
|
-1.2613 |
0.0000 |
0.6688 |
| C7 |
0.0000 |
-0.6688 |
-1.2613 |
|
-1.2613 |
0.0000 |
-0.6688 |
| H8 |
0.0000 |
1.3625 |
-2.0944 |
|
-2.0944 |
0.0000 |
1.3625 |
| H9 |
0.0000 |
-1.3625 |
-2.0944 |
|
-2.0944 |
0.0000 |
-1.3625 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3940 |
1.3940 |
2.2796 |
2.2796 |
2.3314 |
2.3314 |
3.3555 |
3.3555 |
| C2 |
1.3940 |
| 2.2655 |
1.2010 |
3.4109 |
1.4948 |
2.2945 |
2.2657 |
3.3626 |
| C3 |
1.3940 |
2.2655 |
| 3.4109 |
1.2010 |
2.2945 |
1.4948 |
3.3626 |
2.2657 |
| O4 |
2.2796 |
1.2010 |
3.4109 |
| 4.4986 |
2.4433 |
3.4623 |
2.8385 |
4.5073 |
| O5 |
2.2796 |
3.4109 |
1.2010 |
4.4986 |
| 3.4623 |
2.4433 |
4.5073 |
2.8385 |
| C6 |
2.3314 |
1.4948 |
2.2945 |
2.4433 |
3.4623 |
|
1.3376 |
1.0841 |
2.1955 |
| C7 |
2.3314 |
2.2945 |
1.4948 |
3.4623 |
2.4433 |
1.3376 |
| 2.1955 |
1.0841 |
| H8 |
3.3555 |
2.2657 |
3.3626 |
2.8385 |
4.5073 |
1.0841 |
2.1955 |
| 2.7249 |
| H9 |
3.3555 |
3.3626 |
2.2657 |
4.5073 |
2.8385 |
2.1955 |
1.0841 |
2.7249 |
|
Maximum atom distance is 4.5073Å
between atoms O4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
122.740 |
|
O1 |
C2 |
C6 |
107.567 |
|
O1 |
C3 |
O5 |
122.740 |
|
O1 |
C3 |
C7 |
107.567 |
|
C2 |
O1 |
C3 |
108.703 |
|
C2 |
C6 |
C7 |
108.082 |
|
C3 |
C7 |
C6 |
108.082 |
|
O4 |
C2 |
C6 |
129.694 |
|
O5 |
C3 |
C7 |
129.694 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
H8 |
122.137 |
|
C3 |
C7 |
H9 |
122.137 |
|
C6 |
C7 |
H9 |
129.781 |
|
C7 |
C6 |
H8 |
129.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.