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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
MP2/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0866 |
|
1.0866 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2078 |
0.1501 |
|
0.1501 |
0.0000 |
1.2078 |
| C3 |
0.0000 |
-1.2078 |
0.1501 |
|
0.1501 |
0.0000 |
-1.2078 |
| C4 |
0.0000 |
0.6741 |
-1.2503 |
|
-1.2503 |
0.0000 |
0.6741 |
| C5 |
0.0000 |
-0.6741 |
-1.2503 |
|
-1.2503 |
0.0000 |
-0.6741 |
| O6 |
0.0000 |
2.3845 |
0.4650 |
|
0.4650 |
0.0000 |
2.3845 |
| O7 |
0.0000 |
-2.3845 |
0.4650 |
|
0.4650 |
0.0000 |
-2.3845 |
| H8 |
0.8837 |
0.0000 |
1.7329 |
|
1.7329 |
0.8837 |
0.0000 |
| H9 |
-0.8837 |
0.0000 |
1.7329 |
|
1.7329 |
-0.8837 |
0.0000 |
| H10 |
0.0000 |
1.3364 |
-2.1113 |
|
-2.1113 |
0.0000 |
1.3364 |
| H11 |
0.0000 |
-1.3364 |
-2.1113 |
|
-2.1113 |
0.0000 |
-1.3364 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5284 |
1.5284 |
2.4322 |
2.4322 |
2.4642 |
2.4642 |
1.0948 |
1.0948 |
3.4659 |
3.4659 |
| C2 |
1.5284 |
| 2.4157 |
1.4988 |
2.3458 |
1.2181 |
3.6061 |
2.1783 |
2.1783 |
2.2651 |
3.4040 |
| C3 |
1.5284 |
2.4157 |
| 2.3458 |
1.4988 |
3.6061 |
1.2181 |
2.1783 |
2.1783 |
3.4040 |
2.2651 |
| C4 |
2.4322 |
1.4988 |
2.3458 |
|
1.3482 |
2.4223 |
3.5067 |
3.1836 |
3.1836 |
1.0862 |
2.1870 |
| C5 |
2.4322 |
2.3458 |
1.4988 |
1.3482 |
| 3.5067 |
2.4223 |
3.1836 |
3.1836 |
2.1870 |
1.0862 |
| O6 |
2.4642 |
1.2181 |
3.6061 |
2.4223 |
3.5067 |
| 4.7690 |
2.8416 |
2.8416 |
2.7813 |
4.5257 |
| O7 |
2.4642 |
3.6061 |
1.2181 |
3.5067 |
2.4223 |
4.7690 |
| 2.8416 |
2.8416 |
4.5257 |
2.7813 |
| H8 |
1.0948 |
2.1783 |
2.1783 |
3.1836 |
3.1836 |
2.8416 |
2.8416 |
| 1.7674 |
4.1647 |
4.1647 |
| H9 |
1.0948 |
2.1783 |
2.1783 |
3.1836 |
3.1836 |
2.8416 |
2.8416 |
1.7674 |
| 4.1647 |
4.1647 |
| H10 |
3.4659 |
2.2651 |
3.4040 |
1.0862 |
2.1870 |
2.7813 |
4.5257 |
4.1647 |
4.1647 |
| 2.6727 |
| H11 |
3.4659 |
3.4040 |
2.2651 |
2.1870 |
1.0862 |
4.5257 |
2.7813 |
4.1647 |
4.1647 |
2.6727 |
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Maximum atom distance is 4.7690Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
106.925 |
|
C1 |
C2 |
O6 |
127.234 |
|
C1 |
C3 |
C5 |
106.925 |
|
C1 |
C3 |
O7 |
127.234 |
|
C2 |
C1 |
C3 |
104.425 |
|
C2 |
C4 |
C5 |
110.863 |
|
C3 |
C5 |
C4 |
110.863 |
|
C4 |
C2 |
O6 |
125.841 |
|
C5 |
C3 |
O7 |
125.841 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.205 |
|
C2 |
C1 |
H9 |
111.205 |
|
C2 |
C4 |
H10 |
121.568 |
|
C3 |
C1 |
H8 |
111.205 |
|
C3 |
C1 |
H9 |
111.205 |
|
C3 |
C5 |
H11 |
121.568 |
|
C4 |
C5 |
H11 |
127.569 |
|
C5 |
C4 |
H10 |
127.569 |
|
H8 |
C1 |
H9 |
107.640 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.