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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
B97D3/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.9821 |
|
0.9821 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1396 |
0.1561 |
|
0.1561 |
0.0000 |
1.1396 |
| C3 |
0.0000 |
-1.1396 |
0.1561 |
|
0.1561 |
0.0000 |
-1.1396 |
| O4 |
0.0000 |
2.2614 |
0.6001 |
|
0.6001 |
0.0000 |
2.2614 |
| O5 |
0.0000 |
-2.2614 |
0.6001 |
|
0.6001 |
0.0000 |
-2.2614 |
| C6 |
0.0000 |
0.6725 |
-1.2616 |
|
-1.2616 |
0.0000 |
0.6725 |
| C7 |
0.0000 |
-0.6725 |
-1.2616 |
|
-1.2616 |
0.0000 |
-0.6725 |
| H8 |
0.0000 |
1.3670 |
-2.0958 |
|
-2.0958 |
0.0000 |
1.3670 |
| H9 |
0.0000 |
-1.3670 |
-2.0958 |
|
-2.0958 |
0.0000 |
-1.3670 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4075 |
1.4075 |
2.2934 |
2.2934 |
2.3423 |
2.3423 |
3.3678 |
3.3678 |
| C2 |
1.4075 |
| 2.2792 |
1.2065 |
3.4299 |
1.4927 |
2.3008 |
2.2633 |
3.3696 |
| C3 |
1.4075 |
2.2792 |
| 3.4299 |
1.2065 |
2.3008 |
1.4927 |
3.3696 |
2.2633 |
| O4 |
2.2934 |
1.2065 |
3.4299 |
| 4.5228 |
2.4476 |
3.4747 |
2.8404 |
4.5203 |
| O5 |
2.2934 |
3.4299 |
1.2065 |
4.5228 |
| 3.4747 |
2.4476 |
4.5203 |
2.8404 |
| C6 |
2.3423 |
1.4927 |
2.3008 |
2.4476 |
3.4747 |
|
1.3450 |
1.0854 |
2.2035 |
| C7 |
2.3423 |
2.3008 |
1.4927 |
3.4747 |
2.4476 |
1.3450 |
| 2.2035 |
1.0854 |
| H8 |
3.3678 |
2.2633 |
3.3696 |
2.8404 |
4.5203 |
1.0854 |
2.2035 |
| 2.7341 |
| H9 |
3.3678 |
3.3696 |
2.2633 |
4.5203 |
2.8404 |
2.2035 |
1.0854 |
2.7341 |
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Maximum atom distance is 4.5228Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
123.273 |
|
O1 |
C2 |
C6 |
107.051 |
|
O1 |
C3 |
O5 |
123.273 |
|
O1 |
C3 |
C7 |
107.051 |
|
C2 |
O1 |
C3 |
109.701 |
|
C2 |
C6 |
C7 |
108.099 |
|
C3 |
C7 |
C6 |
108.099 |
|
O4 |
C2 |
C6 |
129.676 |
|
O5 |
C3 |
C7 |
129.676 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
H8 |
121.897 |
|
C3 |
C7 |
H9 |
121.897 |
|
C6 |
C7 |
H9 |
130.005 |
|
C7 |
C6 |
H8 |
130.005 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.