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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
HF/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 |
0.9473 |
|
0.0000 |
0.9473 |
0.0000 |
| C2 |
0.0000 |
1.1141 |
0.1671 |
|
1.1141 |
0.1671 |
0.0000 |
| C3 |
0.0000 |
-1.1141 |
0.1671 |
|
-1.1141 |
0.1671 |
0.0000 |
| O4 |
0.0000 |
2.2037 |
0.5996 |
|
2.2037 |
0.5996 |
0.0000 |
| O5 |
0.0000 |
-2.2037 |
0.5996 |
|
-2.2037 |
0.5996 |
0.0000 |
| C6 |
0.0000 |
0.6585 |
-1.2526 |
|
0.6585 |
-1.2526 |
0.0000 |
| C7 |
0.0000 |
-0.6585 |
-1.2526 |
|
-0.6585 |
-1.2526 |
0.0000 |
| H8 |
0.0000 |
1.3472 |
-2.0723 |
|
1.3472 |
-2.0723 |
0.0000 |
| H9 |
0.0000 |
-1.3472 |
-2.0723 |
|
-1.3472 |
-2.0723 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
C6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3601 |
1.3601 |
2.2310 |
2.2310 |
2.2964 |
2.2964 |
3.3065 |
3.3065 |
| C2 |
1.3601 |
| 2.2281 |
1.1723 |
3.3458 |
1.4910 |
2.2710 |
2.2515 |
3.3275 |
| C3 |
1.3601 |
2.2281 |
| 3.3458 |
1.1723 |
2.2710 |
1.4910 |
3.3275 |
2.2515 |
| O4 |
2.2310 |
1.1723 |
3.3458 |
| 4.4074 |
2.4121 |
3.4092 |
2.8058 |
4.4438 |
| O5 |
2.2310 |
3.3458 |
1.1723 |
4.4074 |
| 3.4092 |
2.4121 |
4.4438 |
2.8058 |
| C6 |
2.2964 |
1.4910 |
2.2710 |
2.4121 |
3.4092 |
|
1.3171 |
1.0706 |
2.1667 |
| C7 |
2.2964 |
2.2710 |
1.4910 |
3.4092 |
2.4121 |
1.3171 |
| 2.1667 |
1.0706 |
| H8 |
3.3065 |
2.2515 |
3.3275 |
2.8058 |
4.4438 |
1.0706 |
2.1667 |
| 2.6943 |
| H9 |
3.3065 |
3.3275 |
2.2515 |
4.4438 |
2.8058 |
2.1667 |
1.0706 |
2.6943 |
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Maximum atom distance is 4.4438Å
between atoms O4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
123.345 |
|
O1 |
C2 |
C6 |
107.215 |
|
O1 |
C3 |
O5 |
123.345 |
|
O1 |
C3 |
C7 |
107.215 |
|
C2 |
O1 |
C3 |
109.988 |
|
C2 |
C6 |
C7 |
107.790 |
|
C3 |
C7 |
C6 |
107.790 |
|
O4 |
C2 |
C6 |
129.440 |
|
O5 |
C3 |
C7 |
129.440 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
H8 |
122.177 |
|
C3 |
C7 |
H9 |
122.177 |
|
C6 |
C7 |
H9 |
130.033 |
|
C7 |
C6 |
H8 |
130.033 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.