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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
CCD/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 |
1.0941 |
|
1.0941 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2081 |
0.1521 |
|
0.1521 |
0.0000 |
1.2081 |
| C3 |
0.0000 |
-1.2081 |
0.1521 |
|
0.1521 |
0.0000 |
-1.2081 |
| C4 |
0.0000 |
0.6760 |
-1.2569 |
|
-1.2569 |
0.0000 |
0.6760 |
| C5 |
0.0000 |
-0.6760 |
-1.2569 |
|
-1.2569 |
0.0000 |
-0.6760 |
| O6 |
0.0000 |
2.3759 |
0.4661 |
|
0.4661 |
0.0000 |
2.3759 |
| O7 |
0.0000 |
-2.3759 |
0.4661 |
|
0.4661 |
0.0000 |
-2.3759 |
| H8 |
0.8915 |
0.0000 |
1.7440 |
|
1.7440 |
0.8915 |
0.0000 |
| H9 |
-0.8915 |
0.0000 |
1.7440 |
|
1.7440 |
-0.8915 |
0.0000 |
| H10 |
0.0000 |
1.3394 |
-2.1268 |
|
-2.1268 |
0.0000 |
1.3394 |
| H11 |
0.0000 |
-1.3394 |
-2.1268 |
|
-2.1268 |
0.0000 |
-1.3394 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5320 |
1.5320 |
2.4462 |
2.4462 |
2.4575 |
2.4575 |
1.1033 |
1.1033 |
3.4882 |
3.4882 |
| C2 |
1.5320 |
| 2.4162 |
1.5061 |
2.3527 |
1.2093 |
3.5977 |
2.1883 |
2.1883 |
2.2827 |
3.4180 |
| C3 |
1.5320 |
2.4162 |
| 2.3527 |
1.5061 |
3.5977 |
1.2093 |
2.1883 |
2.1883 |
3.4180 |
2.2827 |
| C4 |
2.4462 |
1.5061 |
2.3527 |
|
1.3519 |
2.4204 |
3.5046 |
3.2027 |
3.2027 |
1.0940 |
2.1951 |
| C5 |
2.4462 |
2.3527 |
1.5061 |
1.3519 |
| 3.5046 |
2.4204 |
3.2027 |
3.2027 |
2.1951 |
1.0940 |
| O6 |
2.4575 |
1.2093 |
3.5977 |
2.4204 |
3.5046 |
| 4.7518 |
2.8413 |
2.8413 |
2.7924 |
4.5306 |
| O7 |
2.4575 |
3.5977 |
1.2093 |
3.5046 |
2.4204 |
4.7518 |
| 2.8413 |
2.8413 |
4.5306 |
2.7924 |
| H8 |
1.1033 |
2.1883 |
2.1883 |
3.2027 |
3.2027 |
2.8413 |
2.8413 |
| 1.7830 |
4.1919 |
4.1919 |
| H9 |
1.1033 |
2.1883 |
2.1883 |
3.2027 |
3.2027 |
2.8413 |
2.8413 |
1.7830 |
| 4.1919 |
4.1919 |
| H10 |
3.4882 |
2.2827 |
3.4180 |
1.0940 |
2.1951 |
2.7924 |
4.5306 |
4.1919 |
4.1919 |
| 2.6787 |
| H11 |
3.4882 |
3.4180 |
2.2827 |
2.1951 |
1.0940 |
4.5306 |
2.7924 |
4.1919 |
4.1919 |
2.6787 |
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Maximum atom distance is 4.7518Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.253 |
|
C1 |
C2 |
O6 |
127.007 |
|
C1 |
C3 |
C5 |
107.253 |
|
C1 |
C3 |
O7 |
127.007 |
|
C2 |
C1 |
C3 |
104.112 |
|
C2 |
C4 |
C5 |
110.691 |
|
C3 |
C5 |
C4 |
110.691 |
|
C4 |
C2 |
O6 |
125.740 |
|
C5 |
C3 |
O7 |
125.740 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.237 |
|
C2 |
C1 |
H9 |
111.237 |
|
C2 |
C4 |
H10 |
121.980 |
|
C3 |
C1 |
H8 |
111.237 |
|
C3 |
C1 |
H9 |
111.237 |
|
C3 |
C5 |
H11 |
121.980 |
|
C4 |
C5 |
H11 |
127.329 |
|
C5 |
C4 |
H10 |
127.329 |
|
H8 |
C1 |
H9 |
107.813 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.