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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
HF/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0954 |
|
1.0954 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1975 |
0.1494 |
|
0.1494 |
0.0000 |
1.1975 |
| C3 |
0.0000 |
-1.1975 |
0.1494 |
|
0.1494 |
0.0000 |
-1.1975 |
| C4 |
0.0000 |
0.6715 |
-1.2567 |
|
-1.2567 |
0.0000 |
0.6715 |
| C5 |
0.0000 |
-0.6715 |
-1.2567 |
|
-1.2567 |
0.0000 |
-0.6715 |
| O6 |
0.0000 |
2.3802 |
0.4661 |
|
0.4661 |
0.0000 |
2.3802 |
| O7 |
0.0000 |
-2.3802 |
0.4661 |
|
0.4661 |
0.0000 |
-2.3802 |
| H8 |
0.8750 |
0.0000 |
1.7340 |
|
1.7340 |
0.8750 |
0.0000 |
| H9 |
-0.8750 |
0.0000 |
1.7340 |
|
1.7340 |
-0.8750 |
0.0000 |
| H10 |
0.0000 |
1.3259 |
-2.1052 |
|
-2.1052 |
0.0000 |
1.3259 |
| H11 |
0.0000 |
-1.3259 |
-2.1052 |
|
-2.1052 |
0.0000 |
-1.3259 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5261 |
1.5261 |
2.4460 |
2.4460 |
2.4620 |
2.4620 |
1.0832 |
1.0832 |
3.4644 |
3.4644 |
| C2 |
1.5261 |
| 2.3951 |
1.5013 |
2.3389 |
1.2243 |
3.5917 |
2.1704 |
2.1704 |
2.2583 |
3.3839 |
| C3 |
1.5261 |
2.3951 |
| 2.3389 |
1.5013 |
3.5917 |
1.2243 |
2.1704 |
2.1704 |
3.3839 |
2.2583 |
| C4 |
2.4460 |
1.5013 |
2.3389 |
|
1.3430 |
2.4265 |
3.5044 |
3.1876 |
3.1876 |
1.0716 |
2.1701 |
| C5 |
2.4460 |
2.3389 |
1.5013 |
1.3430 |
| 3.5044 |
2.4265 |
3.1876 |
3.1876 |
2.1701 |
1.0716 |
| O6 |
2.4620 |
1.2243 |
3.5917 |
2.4265 |
3.5044 |
| 4.7604 |
2.8352 |
2.8352 |
2.7791 |
4.5108 |
| O7 |
2.4620 |
3.5917 |
1.2243 |
3.5044 |
2.4265 |
4.7604 |
| 2.8352 |
2.8352 |
4.5108 |
2.7791 |
| H8 |
1.0832 |
2.1704 |
2.1704 |
3.1876 |
3.1876 |
2.8352 |
2.8352 |
| 1.7500 |
4.1549 |
4.1549 |
| H9 |
1.0832 |
2.1704 |
2.1704 |
3.1876 |
3.1876 |
2.8352 |
2.8352 |
1.7500 |
| 4.1549 |
4.1549 |
| H10 |
3.4644 |
2.2583 |
3.3839 |
1.0716 |
2.1701 |
2.7791 |
4.5108 |
4.1549 |
4.1549 |
| 2.6517 |
| H11 |
3.4644 |
3.3839 |
2.2583 |
2.1701 |
1.0716 |
4.5108 |
2.7791 |
4.1549 |
4.1549 |
2.6517 |
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Maximum atom distance is 4.7604Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.795 |
|
C1 |
C2 |
O6 |
126.700 |
|
C1 |
C3 |
C5 |
107.795 |
|
C1 |
C3 |
O7 |
126.700 |
|
C2 |
C1 |
C3 |
103.386 |
|
C2 |
C4 |
C5 |
110.512 |
|
C3 |
C5 |
C4 |
110.512 |
|
C4 |
C2 |
O6 |
125.505 |
|
C5 |
C3 |
O7 |
125.505 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.434 |
|
C2 |
C1 |
H9 |
111.434 |
|
C2 |
C4 |
H10 |
121.849 |
|
C3 |
C1 |
H8 |
111.434 |
|
C3 |
C1 |
H9 |
111.434 |
|
C3 |
C5 |
H11 |
121.849 |
|
C4 |
C5 |
H11 |
127.639 |
|
C5 |
C4 |
H10 |
127.639 |
|
H8 |
C1 |
H9 |
107.753 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.