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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 |
1.0865 |
|
1.0865 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1986 |
0.1474 |
|
0.1474 |
0.0000 |
1.1986 |
| C3 |
0.0000 |
-1.1986 |
0.1474 |
|
0.1474 |
0.0000 |
-1.1986 |
| C4 |
0.0000 |
0.6746 |
-1.2476 |
|
-1.2476 |
0.0000 |
0.6746 |
| C5 |
0.0000 |
-0.6746 |
-1.2476 |
|
-1.2476 |
0.0000 |
-0.6746 |
| O6 |
0.0000 |
2.3812 |
0.4650 |
|
0.4650 |
0.0000 |
2.3812 |
| O7 |
0.0000 |
-2.3812 |
0.4650 |
|
0.4650 |
0.0000 |
-2.3812 |
| H8 |
0.8812 |
0.0000 |
1.7286 |
|
1.7286 |
0.8812 |
0.0000 |
| H9 |
-0.8812 |
0.0000 |
1.7286 |
|
1.7286 |
-0.8812 |
0.0000 |
| H10 |
0.0000 |
1.3301 |
-2.1067 |
|
-2.1067 |
0.0000 |
1.3301 |
| H11 |
0.0000 |
-1.3301 |
-2.1067 |
|
-2.1067 |
0.0000 |
-1.3301 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5227 |
1.5227 |
2.4296 |
2.4296 |
2.4610 |
2.4610 |
1.0903 |
1.0903 |
3.4592 |
3.4592 |
| C2 |
1.5227 |
| 2.3972 |
1.4901 |
2.3355 |
1.2245 |
3.5938 |
2.1711 |
2.1711 |
2.2579 |
3.3876 |
| C3 |
1.5227 |
2.3972 |
| 2.3355 |
1.4901 |
3.5938 |
1.2245 |
2.1711 |
2.1711 |
3.3876 |
2.2579 |
| C4 |
2.4296 |
1.4901 |
2.3355 |
|
1.3491 |
2.4177 |
3.5029 |
3.1764 |
3.1764 |
1.0807 |
2.1811 |
| C5 |
2.4296 |
2.3355 |
1.4901 |
1.3491 |
| 3.5029 |
2.4177 |
3.1764 |
3.1764 |
2.1811 |
1.0807 |
| O6 |
2.4610 |
1.2245 |
3.5938 |
2.4177 |
3.5029 |
| 4.7624 |
2.8361 |
2.8361 |
2.7782 |
4.5152 |
| O7 |
2.4610 |
3.5938 |
1.2245 |
3.5029 |
2.4177 |
4.7624 |
| 2.8361 |
2.8361 |
4.5152 |
2.7782 |
| H8 |
1.0903 |
2.1711 |
2.1711 |
3.1764 |
3.1764 |
2.8361 |
2.8361 |
| 1.7623 |
4.1540 |
4.1540 |
| H9 |
1.0903 |
2.1711 |
2.1711 |
3.1764 |
3.1764 |
2.8361 |
2.8361 |
1.7623 |
| 4.1540 |
4.1540 |
| H10 |
3.4592 |
2.2579 |
3.3876 |
1.0807 |
2.1811 |
2.7782 |
4.5152 |
4.1540 |
4.1540 |
| 2.6603 |
| H11 |
3.4592 |
3.3876 |
2.2579 |
2.1811 |
1.0807 |
4.5152 |
2.7782 |
4.1540 |
4.1540 |
2.6603 |
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Maximum atom distance is 4.7624Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.491 |
|
C1 |
C2 |
O6 |
126.887 |
|
C1 |
C3 |
C5 |
107.491 |
|
C1 |
C3 |
O7 |
126.887 |
|
C2 |
C1 |
C3 |
103.839 |
|
C2 |
C4 |
C5 |
110.590 |
|
C3 |
C5 |
C4 |
110.590 |
|
C4 |
C2 |
O6 |
125.622 |
|
C5 |
C3 |
O7 |
125.622 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.299 |
|
C2 |
C1 |
H9 |
111.299 |
|
C2 |
C4 |
H10 |
122.064 |
|
C3 |
C1 |
H8 |
111.299 |
|
C3 |
C1 |
H9 |
111.299 |
|
C3 |
C5 |
H11 |
122.064 |
|
C4 |
C5 |
H11 |
127.346 |
|
C5 |
C4 |
H10 |
127.346 |
|
H8 |
C1 |
H9 |
107.839 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.