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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
LSDA/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 |
1.0720 |
|
1.0720 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2036 |
0.1480 |
|
0.1480 |
0.0000 |
1.2036 |
| C3 |
0.0000 |
-1.2036 |
0.1480 |
|
0.1480 |
0.0000 |
-1.2036 |
| C4 |
0.0000 |
0.6714 |
-1.2395 |
|
-1.2395 |
0.0000 |
0.6714 |
| C5 |
0.0000 |
-0.6714 |
-1.2395 |
|
-1.2395 |
0.0000 |
-0.6714 |
| O6 |
0.0000 |
2.3923 |
0.4641 |
|
0.4641 |
0.0000 |
2.3923 |
| O7 |
0.0000 |
-2.3923 |
0.4641 |
|
0.4641 |
0.0000 |
-2.3923 |
| H8 |
0.8908 |
0.0000 |
1.7265 |
|
1.7265 |
0.8908 |
0.0000 |
| H9 |
-0.8908 |
0.0000 |
1.7265 |
|
1.7265 |
-0.8908 |
0.0000 |
| H10 |
0.0000 |
1.3330 |
-2.1064 |
|
-2.1064 |
0.0000 |
1.3330 |
| H11 |
0.0000 |
-1.3330 |
-2.1064 |
|
-2.1064 |
0.0000 |
-1.3330 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5174 |
1.5174 |
2.4071 |
2.4071 |
2.4683 |
2.4683 |
1.1053 |
1.1053 |
3.4466 |
3.4466 |
| C2 |
1.5174 |
| 2.4071 |
1.4861 |
2.3325 |
1.2300 |
3.6097 |
2.1757 |
2.1757 |
2.2581 |
3.3936 |
| C3 |
1.5174 |
2.4071 |
| 2.3325 |
1.4861 |
3.6097 |
1.2300 |
2.1757 |
2.1757 |
3.3936 |
2.2581 |
| C4 |
2.4071 |
1.4861 |
2.3325 |
|
1.3427 |
2.4215 |
3.5054 |
3.1688 |
3.1688 |
1.0905 |
2.1838 |
| C5 |
2.4071 |
2.3325 |
1.4861 |
1.3427 |
| 3.5054 |
2.4215 |
3.1688 |
3.1688 |
2.1838 |
1.0905 |
| O6 |
2.4683 |
1.2300 |
3.6097 |
2.4215 |
3.5054 |
| 4.7845 |
2.8478 |
2.8478 |
2.7802 |
4.5260 |
| O7 |
2.4683 |
3.6097 |
1.2300 |
3.5054 |
2.4215 |
4.7845 |
| 2.8478 |
2.8478 |
4.5260 |
2.7802 |
| H8 |
1.1053 |
2.1757 |
2.1757 |
3.1688 |
3.1688 |
2.8478 |
2.8478 |
| 1.7816 |
4.1546 |
4.1546 |
| H9 |
1.1053 |
2.1757 |
2.1757 |
3.1688 |
3.1688 |
2.8478 |
2.8478 |
1.7816 |
| 4.1546 |
4.1546 |
| H10 |
3.4466 |
2.2581 |
3.3936 |
1.0905 |
2.1838 |
2.7802 |
4.5260 |
4.1546 |
4.1546 |
| 2.6660 |
| H11 |
3.4466 |
3.3936 |
2.2581 |
2.1838 |
1.0905 |
4.5260 |
2.7802 |
4.1546 |
4.1546 |
2.6660 |
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Maximum atom distance is 4.7845Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
106.530 |
|
C1 |
C2 |
O6 |
127.592 |
|
C1 |
C3 |
C5 |
106.530 |
|
C1 |
C3 |
O7 |
127.592 |
|
C2 |
C1 |
C3 |
104.969 |
|
C2 |
C4 |
C5 |
110.985 |
|
C3 |
C5 |
C4 |
110.985 |
|
C4 |
C2 |
O6 |
125.877 |
|
C5 |
C3 |
O7 |
125.877 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.134 |
|
C2 |
C1 |
H9 |
111.134 |
|
C2 |
C4 |
H10 |
121.664 |
|
C3 |
C1 |
H8 |
111.134 |
|
C3 |
C1 |
H9 |
111.134 |
|
C3 |
C5 |
H11 |
121.664 |
|
C4 |
C5 |
H11 |
127.351 |
|
C5 |
C4 |
H10 |
127.351 |
|
H8 |
C1 |
H9 |
107.395 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.