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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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Geometry for C5H4O2 (4-Cyclopentene-1,3-dione)
1A1 C2V
1910171554
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 INChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N
CCD/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.0906 |
|
1.0906 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.1998 |
0.1492 |
|
0.1492 |
0.0000 |
1.1998 |
C3 |
0.0000 |
-1.1998 |
0.1492 |
|
0.1492 |
0.0000 |
-1.1998 |
C4 |
0.0000 |
0.6715 |
-1.2509 |
|
-1.2509 |
0.0000 |
0.6715 |
C5 |
0.0000 |
-0.6715 |
-1.2509 |
|
-1.2509 |
0.0000 |
-0.6715 |
O6 |
0.0000 |
2.3710 |
0.4643 |
|
0.4643 |
0.0000 |
2.3710 |
O7 |
0.0000 |
-2.3710 |
0.4643 |
|
0.4643 |
0.0000 |
-2.3710 |
H8 |
0.8815 |
0.0000 |
1.7316 |
|
1.7316 |
0.8815 |
0.0000 |
H9 |
-0.8815 |
0.0000 |
1.7316 |
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1.7316 |
-0.8815 |
0.0000 |
H10 |
0.0000 |
1.3284 |
-2.1080 |
|
-2.1080 |
0.0000 |
1.3284 |
H11 |
0.0000 |
-1.3284 |
-2.1080 |
|
-2.1080 |
0.0000 |
-1.3284 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5250 |
1.5250 |
2.4358 |
2.4358 |
2.4523 |
2.4523 |
1.0900 |
1.0900 |
3.4635 |
3.4635 |
C2 |
1.5250 |
| 2.3995 |
1.4964 |
2.3371 |
1.2129 |
3.5847 |
2.1727 |
2.1727 |
2.2608 |
3.3892 |
C3 |
1.5250 |
2.3995 |
| 2.3371 |
1.4964 |
3.5847 |
1.2129 |
2.1727 |
2.1727 |
3.3892 |
2.2608 |
C4 |
2.4358 |
1.4964 |
2.3371 |
|
1.3430 |
2.4146 |
3.4927 |
3.1817 |
3.1817 |
1.0799 |
2.1759 |
C5 |
2.4358 |
2.3371 |
1.4964 |
1.3430 |
| 3.4927 |
2.4146 |
3.1817 |
3.1817 |
2.1759 |
1.0799 |
O6 |
2.4523 |
1.2129 |
3.5847 |
2.4146 |
3.4927 |
| 4.7420 |
2.8293 |
2.8293 |
2.7756 |
4.5059 |
O7 |
2.4523 |
3.5847 |
1.2129 |
3.4927 |
2.4146 |
4.7420 |
| 2.8293 |
2.8293 |
4.5059 |
2.7756 |
H8 |
1.0900 |
2.1727 |
2.1727 |
3.1817 |
3.1817 |
2.8293 |
2.8293 |
| 1.7631 |
4.1575 |
4.1575 |
H9 |
1.0900 |
2.1727 |
2.1727 |
3.1817 |
3.1817 |
2.8293 |
2.8293 |
1.7631 |
| 4.1575 |
4.1575 |
H10 |
3.4635 |
2.2608 |
3.3892 |
1.0799 |
2.1759 |
2.7756 |
4.5059 |
4.1575 |
4.1575 |
| 2.6569 |
H11 |
3.4635 |
3.3892 |
2.2608 |
2.1759 |
1.0799 |
4.5059 |
2.7756 |
4.1575 |
4.1575 |
2.6569 |
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Maximum atom distance is 4.7420Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
107.447 |
|
C1 |
C2 |
O6 |
126.821 |
C1 |
C3 |
C5 |
107.447 |
|
C1 |
C3 |
O7 |
126.821 |
C2 |
C1 |
C3 |
103.762 |
|
C2 |
C4 |
C5 |
110.672 |
C3 |
C5 |
C4 |
110.672 |
|
C4 |
C2 |
O6 |
125.732 |
C5 |
C3 |
O7 |
125.732 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H8 |
111.288 |
|
C2 |
C1 |
H9 |
111.288 |
C2 |
C4 |
H10 |
121.861 |
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C3 |
C1 |
H8 |
111.288 |
C3 |
C1 |
H9 |
111.288 |
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C3 |
C5 |
H11 |
121.861 |
C4 |
C5 |
H11 |
127.467 |
|
C5 |
C4 |
H10 |
127.467 |
H8 |
C1 |
H9 |
107.951 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.