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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
M06-2X/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.9810 |
|
0.9810 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1505 |
0.1589 |
|
0.1589 |
0.0000 |
1.1505 |
| C3 |
0.0000 |
-1.1505 |
0.1589 |
|
0.1589 |
0.0000 |
-1.1505 |
| O4 |
0.0000 |
2.2708 |
0.6021 |
|
0.6021 |
0.0000 |
2.2708 |
| O5 |
0.0000 |
-2.2708 |
0.6021 |
|
0.6021 |
0.0000 |
-2.2708 |
| C6 |
0.0000 |
0.6653 |
-1.2659 |
|
-1.2659 |
0.0000 |
0.6653 |
| C7 |
0.0000 |
-0.6653 |
-1.2659 |
|
-1.2659 |
0.0000 |
-0.6653 |
| H8 |
0.0000 |
1.3475 |
-2.0988 |
|
-2.0988 |
0.0000 |
1.3475 |
| H9 |
0.0000 |
-1.3475 |
-2.0988 |
|
-2.0988 |
0.0000 |
-1.3475 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4140 |
1.4140 |
2.3022 |
2.3022 |
2.3433 |
2.3433 |
3.3617 |
3.3617 |
| C2 |
1.4140 |
| 2.3010 |
1.2047 |
3.4499 |
1.5052 |
2.3081 |
2.2663 |
3.3671 |
| C3 |
1.4140 |
2.3010 |
| 3.4499 |
1.2047 |
2.3081 |
1.5052 |
3.3671 |
2.2663 |
| O4 |
2.3022 |
1.2047 |
3.4499 |
| 4.5415 |
2.4631 |
3.4799 |
2.8543 |
4.5152 |
| O5 |
2.3022 |
3.4499 |
1.2047 |
4.5415 |
| 3.4799 |
2.4631 |
4.5152 |
2.8543 |
| C6 |
2.3433 |
1.5052 |
2.3081 |
2.4631 |
3.4799 |
|
1.3307 |
1.0766 |
2.1784 |
| C7 |
2.3433 |
2.3081 |
1.5052 |
3.4799 |
2.4631 |
1.3307 |
| 2.1784 |
1.0766 |
| H8 |
3.3617 |
2.2663 |
3.3671 |
2.8543 |
4.5152 |
1.0766 |
2.1784 |
| 2.6951 |
| H9 |
3.3617 |
3.3671 |
2.2663 |
4.5152 |
2.8543 |
2.1784 |
1.0766 |
2.6951 |
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Maximum atom distance is 4.5415Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
122.873 |
|
O1 |
C2 |
C6 |
106.740 |
|
O1 |
C3 |
O5 |
122.873 |
|
O1 |
C3 |
C7 |
106.740 |
|
C2 |
O1 |
C3 |
108.910 |
|
C2 |
C6 |
C7 |
108.805 |
|
C3 |
C7 |
C6 |
108.805 |
|
O4 |
C2 |
C6 |
130.388 |
|
O5 |
C3 |
C7 |
130.388 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
H8 |
121.875 |
|
C3 |
C7 |
H9 |
121.875 |
|
C6 |
C7 |
H9 |
129.319 |
|
C7 |
C6 |
H8 |
129.319 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.