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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
mPW1PW91/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.9666 |
|
0.0000 |
0.9666 |
0.0000 |
| C2 |
0.0000 |
1.1242 |
0.1581 |
|
1.1242 |
0.1581 |
0.0000 |
| C3 |
0.0000 |
-1.1242 |
0.1581 |
|
-1.1242 |
0.1581 |
0.0000 |
| O4 |
0.0000 |
2.2324 |
0.6008 |
|
2.2324 |
0.6008 |
0.0000 |
| O5 |
0.0000 |
-2.2324 |
0.6008 |
|
-2.2324 |
0.6008 |
0.0000 |
| C6 |
0.0000 |
0.6675 |
-1.2555 |
|
0.6675 |
-1.2555 |
0.0000 |
| C7 |
0.0000 |
-0.6675 |
-1.2555 |
|
-0.6675 |
-1.2555 |
0.0000 |
| H8 |
0.0000 |
1.3638 |
-2.0882 |
|
1.3638 |
-2.0882 |
0.0000 |
| H9 |
0.0000 |
-1.3638 |
-2.0882 |
|
-1.3638 |
-2.0882 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3847 |
1.3847 |
2.2622 |
2.2622 |
2.3202 |
2.3202 |
3.3454 |
3.3454 |
| C2 |
1.3847 |
| 2.2484 |
1.1934 |
3.3857 |
1.4855 |
2.2822 |
2.2590 |
3.3520 |
| C3 |
1.3847 |
2.2484 |
| 3.3857 |
1.1934 |
2.2822 |
1.4855 |
3.3520 |
2.2590 |
| O4 |
2.2622 |
1.1934 |
3.3857 |
| 4.4648 |
2.4279 |
3.4432 |
2.8258 |
4.4904 |
| O5 |
2.2622 |
3.3857 |
1.1934 |
4.4648 |
| 3.4432 |
2.4279 |
4.4904 |
2.8258 |
| C6 |
2.3202 |
1.4855 |
2.2822 |
2.4279 |
3.4432 |
|
1.3351 |
1.0854 |
2.1954 |
| C7 |
2.3202 |
2.2822 |
1.4855 |
3.4432 |
2.4279 |
1.3351 |
| 2.1954 |
1.0854 |
| H8 |
3.3454 |
2.2590 |
3.3520 |
2.8258 |
4.4904 |
1.0854 |
2.1954 |
| 2.7277 |
| H9 |
3.3454 |
3.3520 |
2.2590 |
4.4904 |
2.8258 |
2.1954 |
1.0854 |
2.7277 |
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Maximum atom distance is 4.4904Å
between atoms O4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
122.499 |
|
O1 |
C2 |
C6 |
107.822 |
|
O1 |
C3 |
O5 |
122.499 |
|
O1 |
C3 |
C7 |
107.822 |
|
C2 |
O1 |
C3 |
108.552 |
|
C2 |
C6 |
C7 |
107.903 |
|
C3 |
C7 |
C6 |
107.903 |
|
O4 |
C2 |
C6 |
129.679 |
|
O5 |
C3 |
C7 |
129.679 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
H8 |
122.194 |
|
C3 |
C7 |
H9 |
122.194 |
|
C6 |
C7 |
H9 |
129.904 |
|
C7 |
C6 |
H8 |
129.904 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.