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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
mPW1PW91/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0833 |
|
1.0833 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1970 |
0.1501 |
|
0.1501 |
0.0000 |
1.1970 |
| C3 |
0.0000 |
-1.1970 |
0.1501 |
|
0.1501 |
0.0000 |
-1.1970 |
| C4 |
0.0000 |
0.6688 |
-1.2421 |
|
-1.2421 |
0.0000 |
0.6688 |
| C5 |
0.0000 |
-0.6688 |
-1.2421 |
|
-1.2421 |
0.0000 |
-0.6688 |
| O6 |
0.0000 |
2.3592 |
0.4592 |
|
0.4592 |
0.0000 |
2.3592 |
| O7 |
0.0000 |
-2.3592 |
0.4592 |
|
0.4592 |
0.0000 |
-2.3592 |
| H8 |
0.8802 |
0.0000 |
1.7295 |
|
1.7295 |
0.8802 |
0.0000 |
| H9 |
-0.8802 |
0.0000 |
1.7295 |
|
1.7295 |
-0.8802 |
0.0000 |
| H10 |
0.0000 |
1.3284 |
-2.1001 |
|
-2.1001 |
0.0000 |
1.3284 |
| H11 |
0.0000 |
-1.3284 |
-2.1001 |
|
-2.1001 |
0.0000 |
-1.3284 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5178 |
1.5178 |
2.4197 |
2.4197 |
2.4404 |
2.4404 |
1.0920 |
1.0920 |
3.4495 |
3.4495 |
| C2 |
1.5178 |
| 2.3940 |
1.4890 |
2.3280 |
1.2026 |
3.5696 |
2.1685 |
2.1685 |
2.2540 |
3.3825 |
| C3 |
1.5178 |
2.3940 |
| 2.3280 |
1.4890 |
3.5696 |
1.2026 |
2.1685 |
2.1685 |
3.3825 |
2.2540 |
| C4 |
2.4197 |
1.4890 |
2.3280 |
|
1.3376 |
2.3983 |
3.4732 |
3.1706 |
3.1706 |
1.0822 |
2.1738 |
| C5 |
2.4197 |
2.3280 |
1.4890 |
1.3376 |
| 3.4732 |
2.3983 |
3.1706 |
3.1706 |
2.1738 |
1.0822 |
| O6 |
2.4404 |
1.2026 |
3.5696 |
2.3983 |
3.4732 |
| 4.7184 |
2.8204 |
2.8204 |
2.7591 |
4.4887 |
| O7 |
2.4404 |
3.5696 |
1.2026 |
3.4732 |
2.3983 |
4.7184 |
| 2.8204 |
2.8204 |
4.4887 |
2.7591 |
| H8 |
1.0920 |
2.1685 |
2.1685 |
3.1706 |
3.1706 |
2.8204 |
2.8204 |
| 1.7604 |
4.1480 |
4.1480 |
| H9 |
1.0920 |
2.1685 |
2.1685 |
3.1706 |
3.1706 |
2.8204 |
2.8204 |
1.7604 |
| 4.1480 |
4.1480 |
| H10 |
3.4495 |
2.2540 |
3.3825 |
1.0822 |
2.1738 |
2.7591 |
4.4887 |
4.1480 |
4.1480 |
| 2.6569 |
| H11 |
3.4495 |
3.3825 |
2.2540 |
2.1738 |
1.0822 |
4.4887 |
2.7591 |
4.1480 |
4.1480 |
2.6569 |
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Maximum atom distance is 4.7184Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.164 |
|
C1 |
C2 |
O6 |
127.165 |
|
C1 |
C3 |
C5 |
107.164 |
|
C1 |
C3 |
O7 |
127.165 |
|
C2 |
C1 |
C3 |
104.118 |
|
C2 |
C4 |
C5 |
110.776 |
|
C3 |
C5 |
C4 |
110.776 |
|
C4 |
C2 |
O6 |
125.670 |
|
C5 |
C3 |
O7 |
125.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.338 |
|
C2 |
C1 |
H9 |
111.338 |
|
C2 |
C4 |
H10 |
121.671 |
|
C3 |
C1 |
H8 |
111.338 |
|
C3 |
C1 |
H9 |
111.338 |
|
C3 |
C5 |
H11 |
121.671 |
|
C4 |
C5 |
H11 |
127.552 |
|
C5 |
C4 |
H10 |
127.552 |
|
H8 |
C1 |
H9 |
107.430 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.