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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
PBEPBE/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0891 |
|
1.0891 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2200 |
0.1495 |
|
0.1495 |
0.0000 |
1.2200 |
| C3 |
0.0000 |
-1.2200 |
0.1495 |
|
0.1495 |
0.0000 |
-1.2200 |
| C4 |
0.0000 |
0.6768 |
-1.2527 |
|
-1.2527 |
0.0000 |
0.6768 |
| C5 |
0.0000 |
-0.6768 |
-1.2527 |
|
-1.2527 |
0.0000 |
-0.6768 |
| O6 |
0.0000 |
2.4203 |
0.4668 |
|
0.4668 |
0.0000 |
2.4203 |
| O7 |
0.0000 |
-2.4203 |
0.4668 |
|
0.4668 |
0.0000 |
-2.4203 |
| H8 |
0.8934 |
0.0000 |
1.7384 |
|
1.7384 |
0.8934 |
0.0000 |
| H9 |
-0.8934 |
0.0000 |
1.7384 |
|
1.7384 |
-0.8934 |
0.0000 |
| H10 |
0.0000 |
1.3337 |
-2.1217 |
|
-2.1217 |
0.0000 |
1.3337 |
| H11 |
0.0000 |
-1.3337 |
-2.1217 |
|
-2.1217 |
0.0000 |
-1.3337 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5399 |
1.5399 |
2.4377 |
2.4377 |
2.4990 |
2.4990 |
1.1045 |
1.1045 |
3.4769 |
3.4769 |
| C2 |
1.5399 |
| 2.4400 |
1.5038 |
2.3588 |
1.2415 |
3.6540 |
2.1934 |
2.1934 |
2.2741 |
3.4176 |
| C3 |
1.5399 |
2.4400 |
| 2.3588 |
1.5038 |
3.6540 |
1.2415 |
2.1934 |
2.1934 |
3.4176 |
2.2741 |
| C4 |
2.4377 |
1.5038 |
2.3588 |
|
1.3535 |
2.4488 |
3.5423 |
3.1942 |
3.1942 |
1.0894 |
2.1903 |
| C5 |
2.4377 |
2.3588 |
1.5038 |
1.3535 |
| 3.5423 |
2.4488 |
3.1942 |
3.1942 |
2.1903 |
1.0894 |
| O6 |
2.4990 |
1.2415 |
3.6540 |
2.4488 |
3.5423 |
| 4.8405 |
2.8762 |
2.8762 |
2.8074 |
4.5599 |
| O7 |
2.4990 |
3.6540 |
1.2415 |
3.5423 |
2.4488 |
4.8405 |
| 2.8762 |
2.8762 |
4.5599 |
2.8074 |
| H8 |
1.1045 |
2.1934 |
2.1934 |
3.1942 |
3.1942 |
2.8762 |
2.8762 |
| 1.7869 |
4.1807 |
4.1807 |
| H9 |
1.1045 |
2.1934 |
2.1934 |
3.1942 |
3.1942 |
2.8762 |
2.8762 |
1.7869 |
| 4.1807 |
4.1807 |
| H10 |
3.4769 |
2.2741 |
3.4176 |
1.0894 |
2.1903 |
2.8074 |
4.5599 |
4.1807 |
4.1807 |
| 2.6674 |
| H11 |
3.4769 |
3.4176 |
2.2741 |
2.1903 |
1.0894 |
4.5599 |
2.8074 |
4.1807 |
4.1807 |
2.6674 |
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Maximum atom distance is 4.8405Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
106.426 |
|
C1 |
C2 |
O6 |
127.590 |
|
C1 |
C3 |
C5 |
106.426 |
|
C1 |
C3 |
O7 |
127.590 |
|
C2 |
C1 |
C3 |
104.795 |
|
C2 |
C4 |
C5 |
111.177 |
|
C3 |
C5 |
C4 |
111.177 |
|
C4 |
C2 |
O6 |
125.985 |
|
C5 |
C3 |
O7 |
125.985 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.021 |
|
C2 |
C1 |
H9 |
111.021 |
|
C2 |
C4 |
H10 |
121.736 |
|
C3 |
C1 |
H8 |
111.021 |
|
C3 |
C1 |
H9 |
111.021 |
|
C3 |
C5 |
H11 |
121.736 |
|
C4 |
C5 |
H11 |
127.087 |
|
C5 |
C4 |
H10 |
127.087 |
|
H8 |
C1 |
H9 |
107.986 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.