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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
MP3=FULL/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 |
1.0893 |
|
1.0893 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2028 |
0.1502 |
|
0.1502 |
0.0000 |
1.2028 |
| C3 |
0.0000 |
-1.2028 |
0.1502 |
|
0.1502 |
0.0000 |
-1.2028 |
| C4 |
0.0000 |
0.6723 |
-1.2516 |
|
-1.2516 |
0.0000 |
0.6723 |
| C5 |
0.0000 |
-0.6723 |
-1.2516 |
|
-1.2516 |
0.0000 |
-0.6723 |
| O6 |
0.0000 |
2.3700 |
0.4647 |
|
0.4647 |
0.0000 |
2.3700 |
| O7 |
0.0000 |
-2.3700 |
0.4647 |
|
0.4647 |
0.0000 |
-2.3700 |
| H8 |
0.8806 |
0.0000 |
1.7290 |
|
1.7290 |
0.8806 |
0.0000 |
| H9 |
-0.8806 |
0.0000 |
1.7290 |
|
1.7290 |
-0.8806 |
0.0000 |
| H10 |
0.0000 |
1.3302 |
-2.1065 |
|
-2.1065 |
0.0000 |
1.3302 |
| H11 |
0.0000 |
-1.3302 |
-2.1065 |
|
-2.1065 |
0.0000 |
-1.3302 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5259 |
1.5259 |
2.4355 |
2.4355 |
2.4509 |
2.4509 |
1.0885 |
1.0885 |
3.4616 |
3.4616 |
| C2 |
1.5259 |
| 2.4056 |
1.4989 |
2.3412 |
1.2088 |
3.5866 |
2.1713 |
2.1713 |
2.2603 |
3.3925 |
| C3 |
1.5259 |
2.4056 |
| 2.3412 |
1.4989 |
3.5866 |
1.2088 |
2.1713 |
2.1713 |
3.3925 |
2.2603 |
| C4 |
2.4355 |
1.4989 |
2.3412 |
|
1.3446 |
2.4141 |
3.4930 |
3.1799 |
3.1799 |
1.0787 |
2.1773 |
| C5 |
2.4355 |
2.3412 |
1.4989 |
1.3446 |
| 3.4930 |
2.4141 |
3.1799 |
3.1799 |
2.1773 |
1.0787 |
| O6 |
2.4509 |
1.2088 |
3.5866 |
2.4141 |
3.4930 |
| 4.7400 |
2.8268 |
2.8268 |
2.7735 |
4.5058 |
| O7 |
2.4509 |
3.5866 |
1.2088 |
3.4930 |
2.4141 |
4.7400 |
| 2.8268 |
2.8268 |
4.5058 |
2.7735 |
| H8 |
1.0885 |
2.1713 |
2.1713 |
3.1799 |
3.1799 |
2.8268 |
2.8268 |
| 1.7613 |
4.1540 |
4.1540 |
| H9 |
1.0885 |
2.1713 |
2.1713 |
3.1799 |
3.1799 |
2.8268 |
2.8268 |
1.7613 |
| 4.1540 |
4.1540 |
| H10 |
3.4616 |
2.2603 |
3.3925 |
1.0787 |
2.1773 |
2.7735 |
4.5058 |
4.1540 |
4.1540 |
| 2.6604 |
| H11 |
3.4616 |
3.3925 |
2.2603 |
2.1773 |
1.0787 |
4.5058 |
2.7735 |
4.1540 |
4.1540 |
2.6604 |
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Maximum atom distance is 4.7400Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.252 |
|
C1 |
C2 |
O6 |
126.940 |
|
C1 |
C3 |
C5 |
107.252 |
|
C1 |
C3 |
O7 |
126.940 |
|
C2 |
C1 |
C3 |
104.039 |
|
C2 |
C4 |
C5 |
110.728 |
|
C3 |
C5 |
C4 |
110.728 |
|
C4 |
C2 |
O6 |
125.808 |
|
C5 |
C3 |
O7 |
125.808 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.203 |
|
C2 |
C1 |
H9 |
111.203 |
|
C2 |
C4 |
H10 |
121.688 |
|
C3 |
C1 |
H8 |
111.203 |
|
C3 |
C1 |
H9 |
111.203 |
|
C3 |
C5 |
H11 |
121.688 |
|
C4 |
C5 |
H11 |
127.584 |
|
C5 |
C4 |
H10 |
127.584 |
|
H8 |
C1 |
H9 |
108.011 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.