|
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
BLYP/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 |
1.0981 |
|
1.0981 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2265 |
0.1498 |
|
0.1498 |
0.0000 |
1.2265 |
| C3 |
0.0000 |
-1.2265 |
0.1498 |
|
0.1498 |
0.0000 |
-1.2265 |
| C4 |
0.0000 |
0.6769 |
-1.2559 |
|
-1.2559 |
0.0000 |
0.6769 |
| C5 |
0.0000 |
-0.6769 |
-1.2559 |
|
-1.2559 |
0.0000 |
-0.6769 |
| O6 |
0.0000 |
2.4284 |
0.4651 |
|
0.4651 |
0.0000 |
2.4284 |
| O7 |
0.0000 |
-2.4284 |
0.4651 |
|
0.4651 |
0.0000 |
-2.4284 |
| H8 |
0.8924 |
0.0000 |
1.7457 |
|
1.7457 |
0.8924 |
0.0000 |
| H9 |
-0.8924 |
0.0000 |
1.7457 |
|
1.7457 |
-0.8924 |
0.0000 |
| H10 |
0.0000 |
1.3321 |
-2.1242 |
|
-2.1242 |
0.0000 |
1.3321 |
| H11 |
0.0000 |
-1.3321 |
-2.1242 |
|
-2.1242 |
0.0000 |
-1.3321 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5503 |
1.5503 |
2.4494 |
2.4494 |
2.5096 |
2.5096 |
1.1026 |
1.1026 |
3.4867 |
3.4867 |
| C2 |
1.5503 |
| 2.4529 |
1.5093 |
2.3662 |
1.2426 |
3.6685 |
2.2017 |
2.2017 |
2.2764 |
3.4230 |
| C3 |
1.5503 |
2.4529 |
| 2.3662 |
1.5093 |
3.6685 |
1.2426 |
2.2017 |
2.2017 |
3.4230 |
2.2764 |
| C4 |
2.4494 |
1.5093 |
2.3662 |
|
1.3539 |
2.4555 |
3.5503 |
3.2038 |
3.2038 |
1.0877 |
2.1886 |
| C5 |
2.4494 |
2.3662 |
1.5093 |
1.3539 |
| 3.5503 |
2.4555 |
3.2038 |
3.2038 |
2.1886 |
1.0877 |
| O6 |
2.5096 |
1.2426 |
3.6685 |
2.4555 |
3.5503 |
| 4.8569 |
2.8868 |
2.8868 |
2.8118 |
4.5657 |
| O7 |
2.5096 |
3.6685 |
1.2426 |
3.5503 |
2.4555 |
4.8569 |
| 2.8868 |
2.8868 |
4.5657 |
2.8118 |
| H8 |
1.1026 |
2.2017 |
2.2017 |
3.2038 |
3.2038 |
2.8868 |
2.8868 |
| 1.7847 |
4.1889 |
4.1889 |
| H9 |
1.1026 |
2.2017 |
2.2017 |
3.2038 |
3.2038 |
2.8868 |
2.8868 |
1.7847 |
| 4.1889 |
4.1889 |
| H10 |
3.4867 |
2.2764 |
3.4230 |
1.0877 |
2.1886 |
2.8118 |
4.5657 |
4.1889 |
4.1889 |
| 2.6641 |
| H11 |
3.4867 |
3.4230 |
2.2764 |
2.1886 |
1.0877 |
4.5657 |
2.8118 |
4.1889 |
4.1889 |
2.6641 |
|
Maximum atom distance is 4.8569Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
106.358 |
|
C1 |
C2 |
O6 |
127.592 |
|
C1 |
C3 |
C5 |
106.358 |
|
C1 |
C3 |
O7 |
127.592 |
|
C2 |
C1 |
C3 |
104.579 |
|
C2 |
C4 |
C5 |
111.353 |
|
C3 |
C5 |
C4 |
111.353 |
|
C4 |
C2 |
O6 |
126.050 |
|
C5 |
C3 |
O7 |
126.050 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.056 |
|
C2 |
C1 |
H9 |
111.056 |
|
C2 |
C4 |
H10 |
121.613 |
|
C3 |
C1 |
H8 |
111.056 |
|
C3 |
C1 |
H9 |
111.056 |
|
C3 |
C5 |
H11 |
121.613 |
|
C4 |
C5 |
H11 |
127.034 |
|
C5 |
C4 |
H10 |
127.034 |
|
H8 |
C1 |
H9 |
108.060 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.