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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 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
HF/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0889 |
|
1.0889 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1940 |
0.1483 |
|
0.1483 |
0.0000 |
1.1940 |
| C3 |
0.0000 |
-1.1940 |
0.1483 |
|
0.1483 |
0.0000 |
-1.1940 |
| C4 |
0.0000 |
0.6692 |
-1.2502 |
|
-1.2502 |
0.0000 |
0.6692 |
| C5 |
0.0000 |
-0.6692 |
-1.2502 |
|
-1.2502 |
0.0000 |
-0.6692 |
| O6 |
0.0000 |
2.3696 |
0.4645 |
|
0.4645 |
0.0000 |
2.3696 |
| O7 |
0.0000 |
-2.3696 |
0.4645 |
|
0.4645 |
0.0000 |
-2.3696 |
| H8 |
0.8726 |
0.0000 |
1.7274 |
|
1.7274 |
0.8726 |
0.0000 |
| H9 |
-0.8726 |
0.0000 |
1.7274 |
|
1.7274 |
-0.8726 |
0.0000 |
| H10 |
0.0000 |
1.3202 |
-2.0985 |
|
-2.0985 |
0.0000 |
1.3202 |
| H11 |
0.0000 |
-1.3202 |
-2.0985 |
|
-2.0985 |
0.0000 |
-1.3202 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5199 |
1.5199 |
2.4330 |
2.4330 |
2.4504 |
2.4504 |
1.0813 |
1.0813 |
3.4499 |
3.4499 |
| C2 |
1.5199 |
| 2.3879 |
1.4937 |
2.3297 |
1.2174 |
3.5775 |
2.1635 |
2.1635 |
2.2503 |
3.3718 |
| C3 |
1.5199 |
2.3879 |
| 2.3297 |
1.4937 |
3.5775 |
1.2174 |
2.1635 |
2.1635 |
3.3718 |
2.2503 |
| C4 |
2.4330 |
1.4937 |
2.3297 |
|
1.3385 |
2.4149 |
3.4892 |
3.1742 |
3.1742 |
1.0693 |
2.1628 |
| C5 |
2.4330 |
2.3297 |
1.4937 |
1.3385 |
| 3.4892 |
2.4149 |
3.1742 |
3.1742 |
2.1628 |
1.0693 |
| O6 |
2.4504 |
1.2174 |
3.5775 |
2.4149 |
3.4892 |
| 4.7391 |
2.8233 |
2.8233 |
2.7695 |
4.4926 |
| O7 |
2.4504 |
3.5775 |
1.2174 |
3.4892 |
2.4149 |
4.7391 |
| 2.8233 |
2.8233 |
4.4926 |
2.7695 |
| H8 |
1.0813 |
2.1635 |
2.1635 |
3.1742 |
3.1742 |
2.8233 |
2.8233 |
| 1.7451 |
4.1403 |
4.1403 |
| H9 |
1.0813 |
2.1635 |
2.1635 |
3.1742 |
3.1742 |
2.8233 |
2.8233 |
1.7451 |
| 4.1403 |
4.1403 |
| H10 |
3.4499 |
2.2503 |
3.3718 |
1.0693 |
2.1628 |
2.7695 |
4.4926 |
4.1403 |
4.1403 |
| 2.6405 |
| H11 |
3.4499 |
3.3718 |
2.2503 |
2.1628 |
1.0693 |
4.4926 |
2.7695 |
4.1403 |
4.1403 |
2.6405 |
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Maximum atom distance is 4.7391Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.664 |
|
C1 |
C2 |
O6 |
126.713 |
|
C1 |
C3 |
C5 |
107.664 |
|
C1 |
C3 |
O7 |
126.713 |
|
C2 |
C1 |
C3 |
103.540 |
|
C2 |
C4 |
C5 |
110.566 |
|
C3 |
C5 |
C4 |
110.566 |
|
C4 |
C2 |
O6 |
125.623 |
|
C5 |
C3 |
O7 |
125.623 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.436 |
|
C2 |
C1 |
H9 |
111.436 |
|
C2 |
C4 |
H10 |
121.929 |
|
C3 |
C1 |
H8 |
111.436 |
|
C3 |
C1 |
H9 |
111.436 |
|
C3 |
C5 |
H11 |
121.929 |
|
C4 |
C5 |
H11 |
127.505 |
|
C5 |
C4 |
H10 |
127.505 |
|
H8 |
C1 |
H9 |
107.605 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.