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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
MP2=FULL/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0850 |
|
1.0850 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1973 |
0.1472 |
|
0.1472 |
0.0000 |
1.1973 |
| C3 |
0.0000 |
-1.1973 |
0.1472 |
|
0.1472 |
0.0000 |
-1.1973 |
| C4 |
0.0000 |
0.6738 |
-1.2462 |
|
-1.2462 |
0.0000 |
0.6738 |
| C5 |
0.0000 |
-0.6738 |
-1.2462 |
|
-1.2462 |
0.0000 |
-0.6738 |
| O6 |
0.0000 |
2.3787 |
0.4647 |
|
0.4647 |
0.0000 |
2.3787 |
| O7 |
0.0000 |
-2.3787 |
0.4647 |
|
0.4647 |
0.0000 |
-2.3787 |
| H8 |
0.8804 |
0.0000 |
1.7263 |
|
1.7263 |
0.8804 |
0.0000 |
| H9 |
-0.8804 |
0.0000 |
1.7263 |
|
1.7263 |
-0.8804 |
0.0000 |
| H10 |
0.0000 |
1.3286 |
-2.1047 |
|
-2.1047 |
0.0000 |
1.3286 |
| H11 |
0.0000 |
-1.3286 |
-2.1047 |
|
-2.1047 |
0.0000 |
-1.3286 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5208 |
1.5208 |
2.4266 |
2.4266 |
2.4582 |
2.4582 |
1.0892 |
1.0892 |
3.4553 |
3.4553 |
| C2 |
1.5208 |
| 2.3945 |
1.4885 |
2.3329 |
1.2234 |
3.5900 |
2.1684 |
2.1684 |
2.2557 |
3.3839 |
| C3 |
1.5208 |
2.3945 |
| 2.3329 |
1.4885 |
3.5900 |
1.2234 |
2.1684 |
2.1684 |
3.3839 |
2.2557 |
| C4 |
2.4266 |
1.4885 |
2.3329 |
|
1.3476 |
2.4154 |
3.4993 |
3.1725 |
3.1725 |
1.0797 |
2.1787 |
| C5 |
2.4266 |
2.3329 |
1.4885 |
1.3476 |
| 3.4993 |
2.4154 |
3.1725 |
3.1725 |
2.1787 |
1.0797 |
| O6 |
2.4582 |
1.2234 |
3.5900 |
2.4154 |
3.4993 |
| 4.7574 |
2.8328 |
2.8328 |
2.7757 |
4.5106 |
| O7 |
2.4582 |
3.5900 |
1.2234 |
3.4993 |
2.4154 |
4.7574 |
| 2.8328 |
2.8328 |
4.5106 |
2.7757 |
| H8 |
1.0892 |
2.1684 |
2.1684 |
3.1725 |
3.1725 |
2.8328 |
2.8328 |
| 1.7607 |
4.1493 |
4.1493 |
| H9 |
1.0892 |
2.1684 |
2.1684 |
3.1725 |
3.1725 |
2.8328 |
2.8328 |
1.7607 |
| 4.1493 |
4.1493 |
| H10 |
3.4553 |
2.2557 |
3.3839 |
1.0797 |
2.1787 |
2.7757 |
4.5106 |
4.1493 |
4.1493 |
| 2.6572 |
| H11 |
3.4553 |
3.3839 |
2.2557 |
2.1787 |
1.0797 |
4.5106 |
2.7757 |
4.1493 |
4.1493 |
2.6572 |
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Maximum atom distance is 4.7574Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.481 |
|
C1 |
C2 |
O6 |
126.885 |
|
C1 |
C3 |
C5 |
107.481 |
|
C1 |
C3 |
O7 |
126.885 |
|
C2 |
C1 |
C3 |
103.857 |
|
C2 |
C4 |
C5 |
110.591 |
|
C3 |
C5 |
C4 |
110.591 |
|
C4 |
C2 |
O6 |
125.634 |
|
C5 |
C3 |
O7 |
125.634 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.290 |
|
C2 |
C1 |
H9 |
111.290 |
|
C2 |
C4 |
H10 |
122.073 |
|
C3 |
C1 |
H8 |
111.290 |
|
C3 |
C1 |
H9 |
111.290 |
|
C3 |
C5 |
H11 |
122.073 |
|
C4 |
C5 |
H11 |
127.336 |
|
C5 |
C4 |
H10 |
127.336 |
|
H8 |
C1 |
H9 |
107.853 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.