|
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
HF/daug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0892 |
|
1.0892 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1914 |
0.1522 |
|
0.1522 |
0.0000 |
1.1914 |
| C3 |
0.0000 |
-1.1914 |
0.1522 |
|
0.1522 |
0.0000 |
-1.1914 |
| C4 |
0.0000 |
0.6612 |
-1.2423 |
|
-1.2423 |
0.0000 |
0.6612 |
| C5 |
0.0000 |
-0.6612 |
-1.2423 |
|
-1.2423 |
0.0000 |
-0.6612 |
| O6 |
0.0000 |
2.3336 |
0.4554 |
|
0.4554 |
0.0000 |
2.3336 |
| O7 |
0.0000 |
-2.3336 |
0.4554 |
|
0.4554 |
0.0000 |
-2.3336 |
| H8 |
0.8760 |
0.0000 |
1.7238 |
|
1.7238 |
0.8760 |
0.0000 |
| H9 |
-0.8760 |
0.0000 |
1.7238 |
|
1.7238 |
-0.8760 |
0.0000 |
| H10 |
0.0000 |
1.3120 |
-2.0935 |
|
-2.0935 |
0.0000 |
1.3120 |
| H11 |
0.0000 |
-1.3120 |
-2.0935 |
|
-2.0935 |
0.0000 |
-1.3120 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5157 |
1.5157 |
2.4235 |
2.4235 |
2.4181 |
2.4181 |
1.0817 |
1.0817 |
3.4425 |
3.4425 |
| C2 |
1.5157 |
| 2.3828 |
1.4919 |
2.3188 |
1.1817 |
3.5380 |
2.1579 |
2.1579 |
2.2489 |
3.3631 |
| C3 |
1.5157 |
2.3828 |
| 2.3188 |
1.4919 |
3.5380 |
1.1817 |
2.1579 |
2.1579 |
3.3631 |
2.2489 |
| C4 |
2.4235 |
1.4919 |
2.3188 |
|
1.3224 |
2.3831 |
3.4426 |
3.1627 |
3.1627 |
1.0714 |
2.1490 |
| C5 |
2.4235 |
2.3188 |
1.4919 |
1.3224 |
| 3.4426 |
2.3831 |
3.1627 |
3.1627 |
2.1490 |
1.0714 |
| O6 |
2.4181 |
1.1817 |
3.5380 |
2.3831 |
3.4426 |
| 4.6672 |
2.7968 |
2.7968 |
2.7459 |
4.4483 |
| O7 |
2.4181 |
3.5380 |
1.1817 |
3.4426 |
2.3831 |
4.6672 |
| 2.7968 |
2.7968 |
4.4483 |
2.7459 |
| H8 |
1.0817 |
2.1579 |
2.1579 |
3.1627 |
3.1627 |
2.7968 |
2.7968 |
| 1.7521 |
4.1304 |
4.1304 |
| H9 |
1.0817 |
2.1579 |
2.1579 |
3.1627 |
3.1627 |
2.7968 |
2.7968 |
1.7521 |
| 4.1304 |
4.1304 |
| H10 |
3.4425 |
2.2489 |
3.3631 |
1.0714 |
2.1490 |
2.7459 |
4.4483 |
4.1304 |
4.1304 |
| 2.6241 |
| H11 |
3.4425 |
3.3631 |
2.2489 |
2.1490 |
1.0714 |
4.4483 |
2.7459 |
4.1304 |
4.1304 |
2.6241 |
|
Maximum atom distance is 4.6672Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.369 |
|
C1 |
C2 |
O6 |
126.951 |
|
C1 |
C3 |
C5 |
107.369 |
|
C1 |
C3 |
O7 |
126.951 |
|
C2 |
C1 |
C3 |
103.631 |
|
C2 |
C4 |
C5 |
110.816 |
|
C3 |
C5 |
C4 |
110.816 |
|
C4 |
C2 |
O6 |
125.680 |
|
C5 |
C3 |
O7 |
125.680 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.263 |
|
C2 |
C1 |
H9 |
111.263 |
|
C2 |
C4 |
H10 |
121.781 |
|
C3 |
C1 |
H8 |
111.263 |
|
C3 |
C1 |
H9 |
111.263 |
|
C3 |
C5 |
H11 |
121.781 |
|
C4 |
C5 |
H11 |
127.404 |
|
C5 |
C4 |
H10 |
127.404 |
|
H8 |
C1 |
H9 |
108.165 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.