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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
CISD/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 |
1.0934 |
|
1.0934 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2104 |
0.1512 |
|
0.1512 |
0.0000 |
1.2104 |
| C3 |
0.0000 |
-1.2104 |
0.1512 |
|
0.1512 |
0.0000 |
-1.2104 |
| C4 |
0.0000 |
0.6666 |
-1.2532 |
|
-1.2532 |
0.0000 |
0.6666 |
| C5 |
0.0000 |
-0.6666 |
-1.2532 |
|
-1.2532 |
0.0000 |
-0.6666 |
| O6 |
0.0000 |
2.3915 |
0.4644 |
|
0.4644 |
0.0000 |
2.3915 |
| O7 |
0.0000 |
-2.3915 |
0.4644 |
|
0.4644 |
0.0000 |
-2.3915 |
| H8 |
0.8851 |
0.0000 |
1.7293 |
|
1.7293 |
0.8851 |
0.0000 |
| H9 |
-0.8851 |
0.0000 |
1.7293 |
|
1.7293 |
-0.8851 |
0.0000 |
| H10 |
0.0000 |
1.3147 |
-2.1124 |
|
-2.1124 |
0.0000 |
1.3147 |
| H11 |
0.0000 |
-1.3147 |
-2.1124 |
|
-2.1124 |
0.0000 |
-1.3147 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5339 |
1.5339 |
2.4395 |
2.4395 |
2.4729 |
2.4729 |
1.0898 |
1.0898 |
3.4649 |
3.4649 |
| C2 |
1.5339 |
| 2.4208 |
1.5060 |
2.3442 |
1.2220 |
3.6155 |
2.1769 |
2.1769 |
2.2660 |
3.3911 |
| C3 |
1.5339 |
2.4208 |
| 2.3442 |
1.5060 |
3.6155 |
1.2220 |
2.1769 |
2.1769 |
3.3911 |
2.2660 |
| C4 |
2.4395 |
1.5060 |
2.3442 |
|
1.3333 |
2.4342 |
3.5075 |
3.1816 |
3.1816 |
1.0762 |
2.1596 |
| C5 |
2.4395 |
2.3442 |
1.5060 |
1.3333 |
| 3.5075 |
2.4342 |
3.1816 |
3.1816 |
2.1596 |
1.0762 |
| O6 |
2.4729 |
1.2220 |
3.6155 |
2.4342 |
3.5075 |
| 4.7831 |
2.8466 |
2.8466 |
2.7927 |
4.5140 |
| O7 |
2.4729 |
3.6155 |
1.2220 |
3.5075 |
2.4342 |
4.7831 |
| 2.8466 |
2.8466 |
4.5140 |
2.7927 |
| H8 |
1.0898 |
2.1769 |
2.1769 |
3.1816 |
3.1816 |
2.8466 |
2.8466 |
| 1.7703 |
4.1557 |
4.1557 |
| H9 |
1.0898 |
2.1769 |
2.1769 |
3.1816 |
3.1816 |
2.8466 |
2.8466 |
1.7703 |
| 4.1557 |
4.1557 |
| H10 |
3.4649 |
2.2660 |
3.3911 |
1.0762 |
2.1596 |
2.7927 |
4.5140 |
4.1557 |
4.1557 |
| 2.6294 |
| H11 |
3.4649 |
3.3911 |
2.2660 |
2.1596 |
1.0762 |
4.5140 |
2.7927 |
4.1557 |
4.1557 |
2.6294 |
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Maximum atom distance is 4.7831Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
106.734 |
|
C1 |
C2 |
O6 |
127.251 |
|
C1 |
C3 |
C5 |
106.734 |
|
C1 |
C3 |
O7 |
127.251 |
|
C2 |
C1 |
C3 |
104.201 |
|
C2 |
C4 |
C5 |
111.165 |
|
C3 |
C5 |
C4 |
111.165 |
|
C4 |
C2 |
O6 |
126.015 |
|
C5 |
C3 |
O7 |
126.015 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.001 |
|
C2 |
C1 |
H9 |
111.001 |
|
C2 |
C4 |
H10 |
121.807 |
|
C3 |
C1 |
H8 |
111.001 |
|
C3 |
C1 |
H9 |
111.001 |
|
C3 |
C5 |
H11 |
121.807 |
|
C4 |
C5 |
H11 |
127.027 |
|
C5 |
C4 |
H10 |
127.027 |
|
H8 |
C1 |
H9 |
108.618 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.