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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
mPW1PW91/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0853 |
|
1.0853 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1975 |
0.1493 |
|
0.1493 |
0.0000 |
1.1975 |
| C3 |
0.0000 |
-1.1975 |
0.1493 |
|
0.1493 |
0.0000 |
-1.1975 |
| C4 |
0.0000 |
0.6705 |
-1.2442 |
|
-1.2442 |
0.0000 |
0.6705 |
| C5 |
0.0000 |
-0.6705 |
-1.2442 |
|
-1.2442 |
0.0000 |
-0.6705 |
| O6 |
0.0000 |
2.3657 |
0.4605 |
|
0.4605 |
0.0000 |
2.3657 |
| O7 |
0.0000 |
-2.3657 |
0.4605 |
|
0.4605 |
0.0000 |
-2.3657 |
| H8 |
0.8803 |
0.0000 |
1.7335 |
|
1.7335 |
0.8803 |
0.0000 |
| H9 |
-0.8803 |
0.0000 |
1.7335 |
|
1.7335 |
-0.8803 |
0.0000 |
| H10 |
0.0000 |
1.3299 |
-2.1034 |
|
-2.1034 |
0.0000 |
1.3299 |
| H11 |
0.0000 |
-1.3299 |
-2.1034 |
|
-2.1034 |
0.0000 |
-1.3299 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5199 |
1.5199 |
2.4241 |
2.4241 |
2.4468 |
2.4468 |
1.0932 |
1.0932 |
3.4550 |
3.4550 |
| C2 |
1.5199 |
| 2.3951 |
1.4898 |
2.3305 |
1.2089 |
3.5768 |
2.1723 |
2.1723 |
2.2566 |
3.3857 |
| C3 |
1.5199 |
2.3951 |
| 2.3305 |
1.4898 |
3.5768 |
1.2089 |
2.1723 |
2.1723 |
3.3857 |
2.2566 |
| C4 |
2.4241 |
1.4898 |
2.3305 |
|
1.3410 |
2.4041 |
3.4820 |
3.1767 |
3.1767 |
1.0831 |
2.1772 |
| C5 |
2.4241 |
2.3305 |
1.4898 |
1.3410 |
| 3.4820 |
2.4041 |
3.1767 |
3.1767 |
2.1772 |
1.0831 |
| O6 |
2.4468 |
1.2089 |
3.5768 |
2.4041 |
3.4820 |
| 4.7313 |
2.8270 |
2.8270 |
2.7652 |
4.4979 |
| O7 |
2.4468 |
3.5768 |
1.2089 |
3.4820 |
2.4041 |
4.7313 |
| 2.8270 |
2.8270 |
4.4979 |
2.7652 |
| H8 |
1.0932 |
2.1723 |
2.1723 |
3.1767 |
3.1767 |
2.8270 |
2.8270 |
| 1.7606 |
4.1552 |
4.1552 |
| H9 |
1.0932 |
2.1723 |
2.1723 |
3.1767 |
3.1767 |
2.8270 |
2.8270 |
1.7606 |
| 4.1552 |
4.1552 |
| H10 |
3.4550 |
2.2566 |
3.3857 |
1.0831 |
2.1772 |
2.7652 |
4.4979 |
4.1552 |
4.1552 |
| 2.6599 |
| H11 |
3.4550 |
3.3857 |
2.2566 |
2.1772 |
1.0831 |
4.4979 |
2.7652 |
4.1552 |
4.1552 |
2.6599 |
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Maximum atom distance is 4.7313Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.295 |
|
C1 |
C2 |
O6 |
127.069 |
|
C1 |
C3 |
C5 |
107.295 |
|
C1 |
C3 |
O7 |
127.069 |
|
C2 |
C1 |
C3 |
103.976 |
|
C2 |
C4 |
C5 |
110.717 |
|
C3 |
C5 |
C4 |
110.717 |
|
C4 |
C2 |
O6 |
125.636 |
|
C5 |
C3 |
O7 |
125.636 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.415 |
|
C2 |
C1 |
H9 |
111.415 |
|
C2 |
C4 |
H10 |
121.777 |
|
C3 |
C1 |
H8 |
111.415 |
|
C3 |
C1 |
H9 |
111.415 |
|
C3 |
C5 |
H11 |
121.777 |
|
C4 |
C5 |
H11 |
127.506 |
|
C5 |
C4 |
H10 |
127.506 |
|
H8 |
C1 |
H9 |
107.273 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.