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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
B3LYP/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0886 |
|
1.0886 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2130 |
0.1493 |
|
0.1493 |
0.0000 |
1.2130 |
| C3 |
0.0000 |
-1.2130 |
0.1493 |
|
0.1493 |
0.0000 |
-1.2130 |
| C4 |
0.0000 |
0.6707 |
-1.2485 |
|
-1.2485 |
0.0000 |
0.6707 |
| C5 |
0.0000 |
-0.6707 |
-1.2485 |
|
-1.2485 |
0.0000 |
-0.6707 |
| O6 |
0.0000 |
2.4016 |
0.4635 |
|
0.4635 |
0.0000 |
2.4016 |
| O7 |
0.0000 |
-2.4016 |
0.4635 |
|
0.4635 |
0.0000 |
-2.4016 |
| H8 |
0.8867 |
0.0000 |
1.7314 |
|
1.7314 |
0.8867 |
0.0000 |
| H9 |
-0.8867 |
0.0000 |
1.7314 |
|
1.7314 |
-0.8867 |
0.0000 |
| H10 |
0.0000 |
1.3221 |
-2.1101 |
|
-2.1101 |
0.0000 |
1.3221 |
| H11 |
0.0000 |
-1.3221 |
-2.1101 |
|
-2.1101 |
0.0000 |
-1.3221 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5342 |
1.5342 |
2.4314 |
2.4314 |
2.4816 |
2.4816 |
1.0952 |
1.0952 |
3.4611 |
3.4611 |
| C2 |
1.5342 |
| 2.4261 |
1.4993 |
2.3457 |
1.2294 |
3.6283 |
2.1819 |
2.1819 |
2.2620 |
3.3958 |
| C3 |
1.5342 |
2.4261 |
| 2.3457 |
1.4993 |
3.6283 |
1.2294 |
2.1819 |
2.1819 |
3.3958 |
2.2620 |
| C4 |
2.4314 |
1.4993 |
2.3457 |
|
1.3415 |
2.4345 |
3.5171 |
3.1806 |
3.1806 |
1.0801 |
2.1711 |
| C5 |
2.4314 |
2.3457 |
1.4993 |
1.3415 |
| 3.5171 |
2.4345 |
3.1806 |
3.1806 |
2.1711 |
1.0801 |
| O6 |
2.4816 |
1.2294 |
3.6283 |
2.4345 |
3.5171 |
| 4.8032 |
2.8568 |
2.8568 |
2.7908 |
4.5265 |
| O7 |
2.4816 |
3.6283 |
1.2294 |
3.5171 |
2.4345 |
4.8032 |
| 2.8568 |
2.8568 |
4.5265 |
2.7908 |
| H8 |
1.0952 |
2.1819 |
2.1819 |
3.1806 |
3.1806 |
2.8568 |
2.8568 |
| 1.7734 |
4.1582 |
4.1582 |
| H9 |
1.0952 |
2.1819 |
2.1819 |
3.1806 |
3.1806 |
2.8568 |
2.8568 |
1.7734 |
| 4.1582 |
4.1582 |
| H10 |
3.4611 |
2.2620 |
3.3958 |
1.0801 |
2.1711 |
2.7908 |
4.5265 |
4.1582 |
4.1582 |
| 2.6442 |
| H11 |
3.4611 |
3.3958 |
2.2620 |
2.1711 |
1.0801 |
4.5265 |
2.7908 |
4.1582 |
4.1582 |
2.6442 |
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Maximum atom distance is 4.8032Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
106.545 |
|
C1 |
C2 |
O6 |
127.444 |
|
C1 |
C3 |
C5 |
106.545 |
|
C1 |
C3 |
O7 |
127.444 |
|
C2 |
C1 |
C3 |
104.501 |
|
C2 |
C4 |
C5 |
111.205 |
|
C3 |
C5 |
C4 |
111.205 |
|
C4 |
C2 |
O6 |
126.012 |
|
C5 |
C3 |
O7 |
126.012 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.061 |
|
C2 |
C1 |
H9 |
111.061 |
|
C2 |
C4 |
H10 |
121.704 |
|
C3 |
C1 |
H8 |
111.061 |
|
C3 |
C1 |
H9 |
111.061 |
|
C3 |
C5 |
H11 |
121.704 |
|
C4 |
C5 |
H11 |
127.091 |
|
C5 |
C4 |
H10 |
127.091 |
|
H8 |
C1 |
H9 |
108.114 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.