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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
B1B95/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0843 |
|
1.0843 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1936 |
0.1484 |
|
0.1484 |
0.0000 |
1.1936 |
| C3 |
0.0000 |
-1.1936 |
0.1484 |
|
0.1484 |
0.0000 |
-1.1936 |
| C4 |
0.0000 |
0.6710 |
-1.2438 |
|
-1.2438 |
0.0000 |
0.6710 |
| C5 |
0.0000 |
-0.6710 |
-1.2438 |
|
-1.2438 |
0.0000 |
-0.6710 |
| O6 |
0.0000 |
2.3639 |
0.4613 |
|
0.4613 |
0.0000 |
2.3639 |
| O7 |
0.0000 |
-2.3639 |
0.4613 |
|
0.4613 |
0.0000 |
-2.3639 |
| H8 |
0.8809 |
0.0000 |
1.7316 |
|
1.7316 |
0.8809 |
0.0000 |
| H9 |
-0.8809 |
0.0000 |
1.7316 |
|
1.7316 |
-0.8809 |
0.0000 |
| H10 |
0.0000 |
1.3319 |
-2.1023 |
|
-2.1023 |
0.0000 |
1.3319 |
| H11 |
0.0000 |
-1.3319 |
-2.1023 |
|
-2.1023 |
0.0000 |
-1.3319 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5168 |
1.5168 |
2.4229 |
2.4229 |
2.4446 |
2.4446 |
1.0932 |
1.0932 |
3.4537 |
3.4537 |
| C2 |
1.5168 |
| 2.3873 |
1.4871 |
2.3271 |
1.2113 |
3.5713 |
2.1696 |
2.1696 |
2.2549 |
3.3829 |
| C3 |
1.5168 |
2.3873 |
| 2.3271 |
1.4871 |
3.5713 |
1.2113 |
2.1696 |
2.1696 |
3.3829 |
2.2549 |
| C4 |
2.4229 |
1.4871 |
2.3271 |
|
1.3420 |
2.4027 |
3.4811 |
3.1748 |
3.1748 |
1.0834 |
2.1791 |
| C5 |
2.4229 |
2.3271 |
1.4871 |
1.3420 |
| 3.4811 |
2.4027 |
3.1748 |
3.1748 |
2.1791 |
1.0834 |
| O6 |
2.4446 |
1.2113 |
3.5713 |
2.4027 |
3.4811 |
| 4.7278 |
2.8245 |
2.8245 |
2.7635 |
4.4978 |
| O7 |
2.4446 |
3.5713 |
1.2113 |
3.4811 |
2.4027 |
4.7278 |
| 2.8245 |
2.8245 |
4.4978 |
2.7635 |
| H8 |
1.0932 |
2.1696 |
2.1696 |
3.1748 |
3.1748 |
2.8245 |
2.8245 |
| 1.7619 |
4.1531 |
4.1531 |
| H9 |
1.0932 |
2.1696 |
2.1696 |
3.1748 |
3.1748 |
2.8245 |
2.8245 |
1.7619 |
| 4.1531 |
4.1531 |
| H10 |
3.4537 |
2.2549 |
3.3829 |
1.0834 |
2.1791 |
2.7635 |
4.4978 |
4.1531 |
4.1531 |
| 2.6637 |
| H11 |
3.4537 |
3.3829 |
2.2549 |
2.1791 |
1.0834 |
4.4978 |
2.7635 |
4.1531 |
4.1531 |
2.6637 |
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Maximum atom distance is 4.7278Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.522 |
|
C1 |
C2 |
O6 |
126.935 |
|
C1 |
C3 |
C5 |
107.522 |
|
C1 |
C3 |
O7 |
126.935 |
|
C2 |
C1 |
C3 |
103.803 |
|
C2 |
C4 |
C5 |
110.576 |
|
C3 |
C5 |
C4 |
110.576 |
|
C4 |
C2 |
O6 |
125.543 |
|
C5 |
C3 |
O7 |
125.543 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.430 |
|
C2 |
C1 |
H9 |
111.430 |
|
C2 |
C4 |
H10 |
121.833 |
|
C3 |
C1 |
H8 |
111.430 |
|
C3 |
C1 |
H9 |
111.430 |
|
C3 |
C5 |
H11 |
121.833 |
|
C4 |
C5 |
H11 |
127.590 |
|
C5 |
C4 |
H10 |
127.590 |
|
H8 |
C1 |
H9 |
107.382 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.