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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
B97D3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.9817 |
|
0.9817 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1397 |
0.1568 |
|
0.1568 |
0.0000 |
1.1397 |
| C3 |
0.0000 |
-1.1397 |
0.1568 |
|
0.1568 |
0.0000 |
-1.1397 |
| O4 |
0.0000 |
2.2608 |
0.5994 |
|
0.5994 |
0.0000 |
2.2608 |
| O5 |
0.0000 |
-2.2608 |
0.5994 |
|
0.5994 |
0.0000 |
-2.2608 |
| C6 |
0.0000 |
0.6718 |
-1.2611 |
|
-1.2611 |
0.0000 |
0.6718 |
| C7 |
0.0000 |
-0.6718 |
-1.2611 |
|
-1.2611 |
0.0000 |
-0.6718 |
| H8 |
0.0000 |
1.3666 |
-2.0960 |
|
-2.0960 |
0.0000 |
1.3666 |
| H9 |
0.0000 |
-1.3666 |
-2.0960 |
|
-2.0960 |
0.0000 |
-1.3666 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4069 |
1.4069 |
2.2929 |
2.2929 |
2.3412 |
2.3412 |
3.3675 |
3.3675 |
| C2 |
1.4069 |
| 2.2794 |
1.2053 |
3.4292 |
1.4930 |
2.3004 |
2.2642 |
3.3699 |
| C3 |
1.4069 |
2.2794 |
| 3.4292 |
1.2053 |
2.3004 |
1.4930 |
3.3699 |
2.2642 |
| O4 |
2.2929 |
1.2053 |
3.4292 |
| 4.5216 |
2.4467 |
3.4730 |
2.8399 |
4.5192 |
| O5 |
2.2929 |
3.4292 |
1.2053 |
4.5216 |
| 3.4730 |
2.4467 |
4.5192 |
2.8399 |
| C6 |
2.3412 |
1.4930 |
2.3004 |
2.4467 |
3.4730 |
|
1.3436 |
1.0862 |
2.2027 |
| C7 |
2.3412 |
2.3004 |
1.4930 |
3.4730 |
2.4467 |
1.3436 |
| 2.2027 |
1.0862 |
| H8 |
3.3675 |
2.2642 |
3.3699 |
2.8399 |
4.5192 |
1.0862 |
2.2027 |
| 2.7331 |
| H9 |
3.3675 |
3.3699 |
2.2642 |
4.5192 |
2.8399 |
2.2027 |
1.0862 |
2.7331 |
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Maximum atom distance is 4.5216Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
123.326 |
|
O1 |
C2 |
C6 |
107.003 |
|
O1 |
C3 |
O5 |
123.326 |
|
O1 |
C3 |
C7 |
107.003 |
|
C2 |
O1 |
C3 |
109.743 |
|
C2 |
C6 |
C7 |
108.126 |
|
C3 |
C7 |
C6 |
108.126 |
|
O4 |
C2 |
C6 |
129.671 |
|
O5 |
C3 |
C7 |
129.671 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
H8 |
121.888 |
|
C3 |
C7 |
H9 |
121.888 |
|
C6 |
C7 |
H9 |
129.986 |
|
C7 |
C6 |
H8 |
129.986 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.