|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
LSDA/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 |
1.0753 |
|
1.0753 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1889 |
0.1470 |
|
0.1470 |
0.0000 |
1.1889 |
| C3 |
0.0000 |
-1.1889 |
0.1470 |
|
0.1470 |
0.0000 |
-1.1889 |
| C4 |
0.0000 |
0.6736 |
-1.2394 |
|
-1.2394 |
0.0000 |
0.6736 |
| C5 |
0.0000 |
-0.6736 |
-1.2394 |
|
-1.2394 |
0.0000 |
-0.6736 |
| O6 |
0.0000 |
2.3651 |
0.4620 |
|
0.4620 |
0.0000 |
2.3651 |
| O7 |
0.0000 |
-2.3651 |
0.4620 |
|
0.4620 |
0.0000 |
-2.3651 |
| H8 |
0.8852 |
0.0000 |
1.7360 |
|
1.7360 |
0.8852 |
0.0000 |
| H9 |
-0.8852 |
0.0000 |
1.7360 |
|
1.7360 |
-0.8852 |
0.0000 |
| H10 |
0.0000 |
1.3463 |
-2.1030 |
|
-2.1030 |
0.0000 |
1.3463 |
| H11 |
0.0000 |
-1.3463 |
-2.1030 |
|
-2.1030 |
0.0000 |
-1.3463 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5084 |
1.5084 |
2.4108 |
2.4108 |
2.4433 |
2.4433 |
1.1046 |
1.1046 |
3.4517 |
3.4517 |
| C2 |
1.5084 |
| 2.3777 |
1.4791 |
2.3218 |
1.2177 |
3.5678 |
2.1730 |
2.1730 |
2.2554 |
3.3895 |
| C3 |
1.5084 |
2.3777 |
| 2.3218 |
1.4791 |
3.5678 |
1.2177 |
2.1730 |
2.1730 |
3.3895 |
2.2554 |
| C4 |
2.4108 |
1.4791 |
2.3218 |
|
1.3471 |
2.3991 |
3.4825 |
3.1766 |
3.1766 |
1.0946 |
2.1967 |
| C5 |
2.4108 |
2.3218 |
1.4791 |
1.3471 |
| 3.4825 |
2.3991 |
3.1766 |
3.1766 |
2.1967 |
1.0946 |
| O6 |
2.4433 |
1.2177 |
3.5678 |
2.3991 |
3.4825 |
| 4.7301 |
2.8285 |
2.8285 |
2.7598 |
4.5114 |
| O7 |
2.4433 |
3.5678 |
1.2177 |
3.4825 |
2.3991 |
4.7301 |
| 2.8285 |
2.8285 |
4.5114 |
2.7598 |
| H8 |
1.1046 |
2.1730 |
2.1730 |
3.1766 |
3.1766 |
2.8285 |
2.8285 |
| 1.7703 |
4.1634 |
4.1634 |
| H9 |
1.1046 |
2.1730 |
2.1730 |
3.1766 |
3.1766 |
2.8285 |
2.8285 |
1.7703 |
| 4.1634 |
4.1634 |
| H10 |
3.4517 |
2.2554 |
3.3895 |
1.0946 |
2.1967 |
2.7598 |
4.5114 |
4.1634 |
4.1634 |
| 2.6925 |
| H11 |
3.4517 |
3.3895 |
2.2554 |
2.1967 |
1.0946 |
4.5114 |
2.7598 |
4.1634 |
4.1634 |
2.6925 |
|
Maximum atom distance is 4.7301Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.597 |
|
C1 |
C2 |
O6 |
127.022 |
|
C1 |
C3 |
C5 |
107.597 |
|
C1 |
C3 |
O7 |
127.022 |
|
C2 |
C1 |
C3 |
104.028 |
|
C2 |
C4 |
C5 |
110.389 |
|
C3 |
C5 |
C4 |
110.389 |
|
C4 |
C2 |
O6 |
125.381 |
|
C5 |
C3 |
O7 |
125.381 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.601 |
|
C2 |
C1 |
H9 |
111.601 |
|
C2 |
C4 |
H10 |
121.692 |
|
C3 |
C1 |
H8 |
111.601 |
|
C3 |
C1 |
H9 |
111.601 |
|
C3 |
C5 |
H11 |
121.692 |
|
C4 |
C5 |
H11 |
127.919 |
|
C5 |
C4 |
H10 |
127.919 |
|
H8 |
C1 |
H9 |
106.524 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.