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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
B3LYP/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 |
1.0921 |
|
1.0921 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2010 |
0.1488 |
|
0.1488 |
0.0000 |
1.2010 |
| C3 |
0.0000 |
-1.2010 |
0.1488 |
|
0.1488 |
0.0000 |
-1.2010 |
| C4 |
0.0000 |
0.6734 |
-1.2491 |
|
-1.2491 |
0.0000 |
0.6734 |
| C5 |
0.0000 |
-0.6734 |
-1.2491 |
|
-1.2491 |
0.0000 |
-0.6734 |
| O6 |
0.0000 |
2.3758 |
0.4618 |
|
0.4618 |
0.0000 |
2.3758 |
| O7 |
0.0000 |
-2.3758 |
0.4618 |
|
0.4618 |
0.0000 |
-2.3758 |
| H8 |
0.8825 |
0.0000 |
1.7407 |
|
1.7407 |
0.8825 |
0.0000 |
| H9 |
-0.8825 |
0.0000 |
1.7407 |
|
1.7407 |
-0.8825 |
0.0000 |
| H10 |
0.0000 |
1.3342 |
-2.1091 |
|
-2.1091 |
0.0000 |
1.3342 |
| H11 |
0.0000 |
-1.3342 |
-2.1091 |
|
-2.1091 |
0.0000 |
-1.3342 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5271 |
1.5271 |
2.4361 |
2.4361 |
2.4580 |
2.4580 |
1.0953 |
1.0953 |
3.4681 |
3.4681 |
| C2 |
1.5271 |
| 2.4019 |
1.4941 |
2.3382 |
1.2159 |
3.5905 |
2.1807 |
2.1807 |
2.2618 |
3.3949 |
| C3 |
1.5271 |
2.4019 |
| 2.3382 |
1.4941 |
3.5905 |
1.2159 |
2.1807 |
2.1807 |
3.3949 |
2.2618 |
| C4 |
2.4361 |
1.4941 |
2.3382 |
|
1.3468 |
2.4136 |
3.4964 |
3.1892 |
3.1892 |
1.0846 |
2.1841 |
| C5 |
2.4361 |
2.3382 |
1.4941 |
1.3468 |
| 3.4964 |
2.4136 |
3.1892 |
3.1892 |
2.1841 |
1.0846 |
| O6 |
2.4580 |
1.2159 |
3.5905 |
2.4136 |
3.4964 |
| 4.7517 |
2.8389 |
2.8389 |
2.7739 |
4.5138 |
| O7 |
2.4580 |
3.5905 |
1.2159 |
3.4964 |
2.4136 |
4.7517 |
| 2.8389 |
2.8389 |
4.5138 |
2.7739 |
| H8 |
1.0953 |
2.1807 |
2.1807 |
3.1892 |
3.1892 |
2.8389 |
2.8389 |
| 1.7650 |
4.1690 |
4.1690 |
| H9 |
1.0953 |
2.1807 |
2.1807 |
3.1892 |
3.1892 |
2.8389 |
2.8389 |
1.7650 |
| 4.1690 |
4.1690 |
| H10 |
3.4681 |
2.2618 |
3.3949 |
1.0846 |
2.1841 |
2.7739 |
4.5138 |
4.1690 |
4.1690 |
| 2.6684 |
| H11 |
3.4681 |
3.3949 |
2.2618 |
2.1841 |
1.0846 |
4.5138 |
2.7739 |
4.1690 |
4.1690 |
2.6684 |
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Maximum atom distance is 4.7517Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.470 |
|
C1 |
C2 |
O6 |
126.934 |
|
C1 |
C3 |
C5 |
107.470 |
|
C1 |
C3 |
O7 |
126.934 |
|
C2 |
C1 |
C3 |
103.705 |
|
C2 |
C4 |
C5 |
110.678 |
|
C3 |
C5 |
C4 |
110.678 |
|
C4 |
C2 |
O6 |
125.596 |
|
C5 |
C3 |
O7 |
125.596 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.458 |
|
C2 |
C1 |
H9 |
111.458 |
|
C2 |
C4 |
H10 |
121.785 |
|
C3 |
C1 |
H8 |
111.458 |
|
C3 |
C1 |
H9 |
111.458 |
|
C3 |
C5 |
H11 |
121.785 |
|
C4 |
C5 |
H11 |
127.538 |
|
C5 |
C4 |
H10 |
127.538 |
|
H8 |
C1 |
H9 |
107.367 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.