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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
QCISD/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0945 |
|
1.0945 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2097 |
0.1520 |
|
0.1520 |
0.0000 |
1.2097 |
| C3 |
0.0000 |
-1.2097 |
0.1520 |
|
0.1520 |
0.0000 |
-1.2097 |
| C4 |
0.0000 |
0.6771 |
-1.2581 |
|
-1.2581 |
0.0000 |
0.6771 |
| C5 |
0.0000 |
-0.6771 |
-1.2581 |
|
-1.2581 |
0.0000 |
-0.6771 |
| O6 |
0.0000 |
2.3828 |
0.4671 |
|
0.4671 |
0.0000 |
2.3828 |
| O7 |
0.0000 |
-2.3828 |
0.4671 |
|
0.4671 |
0.0000 |
-2.3828 |
| H8 |
0.8919 |
0.0000 |
1.7444 |
|
1.7444 |
0.8919 |
0.0000 |
| H9 |
-0.8919 |
0.0000 |
1.7444 |
|
1.7444 |
-0.8919 |
0.0000 |
| H10 |
0.0000 |
1.3414 |
-2.1279 |
|
-2.1279 |
0.0000 |
1.3414 |
| H11 |
0.0000 |
-1.3414 |
-2.1279 |
|
-2.1279 |
0.0000 |
-1.3414 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5335 |
1.5335 |
2.4482 |
2.4482 |
2.4640 |
2.4640 |
1.1036 |
1.1036 |
3.4905 |
3.4905 |
| C2 |
1.5335 |
| 2.4194 |
1.5073 |
2.3555 |
1.2147 |
3.6063 |
2.1897 |
2.1897 |
2.2837 |
3.4214 |
| C3 |
1.5335 |
2.4194 |
| 2.3555 |
1.5073 |
3.6063 |
1.2147 |
2.1897 |
2.1897 |
3.4214 |
2.2837 |
| C4 |
2.4482 |
1.5073 |
2.3555 |
|
1.3543 |
2.4261 |
3.5128 |
3.2046 |
3.2046 |
1.0944 |
2.1979 |
| C5 |
2.4482 |
2.3555 |
1.5073 |
1.3543 |
| 3.5128 |
2.4261 |
3.2046 |
3.2046 |
2.1979 |
1.0944 |
| O6 |
2.4640 |
1.2147 |
3.6063 |
2.4261 |
3.5128 |
| 4.7657 |
2.8469 |
2.8469 |
2.7962 |
4.5391 |
| O7 |
2.4640 |
3.6063 |
1.2147 |
3.5128 |
2.4261 |
4.7657 |
| 2.8469 |
2.8469 |
4.5391 |
2.7962 |
| H8 |
1.1036 |
2.1897 |
2.1897 |
3.2046 |
3.2046 |
2.8469 |
2.8469 |
| 1.7838 |
4.1940 |
4.1940 |
| H9 |
1.1036 |
2.1897 |
2.1897 |
3.2046 |
3.2046 |
2.8469 |
2.8469 |
1.7838 |
| 4.1940 |
4.1940 |
| H10 |
3.4905 |
2.2837 |
3.4214 |
1.0944 |
2.1979 |
2.7962 |
4.5391 |
4.1940 |
4.1940 |
| 2.6827 |
| H11 |
3.4905 |
3.4214 |
2.2837 |
2.1979 |
1.0944 |
4.5391 |
2.7962 |
4.1940 |
4.1940 |
2.6827 |
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Maximum atom distance is 4.7657Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.233 |
|
C1 |
C2 |
O6 |
127.041 |
|
C1 |
C3 |
C5 |
107.233 |
|
C1 |
C3 |
O7 |
127.041 |
|
C2 |
C1 |
C3 |
104.152 |
|
C2 |
C4 |
C5 |
110.690 |
|
C3 |
C5 |
C4 |
110.690 |
|
C4 |
C2 |
O6 |
125.726 |
|
C5 |
C3 |
O7 |
125.726 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.221 |
|
C2 |
C1 |
H9 |
111.221 |
|
C2 |
C4 |
H10 |
121.943 |
|
C3 |
C1 |
H8 |
111.221 |
|
C3 |
C1 |
H9 |
111.221 |
|
C3 |
C5 |
H11 |
121.943 |
|
C4 |
C5 |
H11 |
127.367 |
|
C5 |
C4 |
H10 |
127.367 |
|
H8 |
C1 |
H9 |
107.838 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.