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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
B1B95/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0817 |
|
1.0817 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1960 |
0.1498 |
|
0.1498 |
0.0000 |
1.1960 |
| C3 |
0.0000 |
-1.1960 |
0.1498 |
|
0.1498 |
0.0000 |
-1.1960 |
| C4 |
0.0000 |
0.6712 |
-1.2426 |
|
-1.2426 |
0.0000 |
0.6712 |
| C5 |
0.0000 |
-0.6712 |
-1.2426 |
|
-1.2426 |
0.0000 |
-0.6712 |
| O6 |
0.0000 |
2.3635 |
0.4604 |
|
0.4604 |
0.0000 |
2.3635 |
| O7 |
0.0000 |
-2.3635 |
0.4604 |
|
0.4604 |
0.0000 |
-2.3635 |
| H8 |
0.8837 |
0.0000 |
1.7349 |
|
1.7349 |
0.8837 |
0.0000 |
| H9 |
-0.8837 |
0.0000 |
1.7349 |
|
1.7349 |
-0.8837 |
0.0000 |
| H10 |
0.0000 |
1.3350 |
-2.1066 |
|
-2.1066 |
0.0000 |
1.3350 |
| H11 |
0.0000 |
-1.3350 |
-2.1066 |
|
-2.1066 |
0.0000 |
-1.3350 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5162 |
1.5162 |
2.4193 |
2.4193 |
2.4438 |
2.4438 |
1.0989 |
1.0989 |
3.4565 |
3.4565 |
| C2 |
1.5162 |
| 2.3921 |
1.4880 |
2.3292 |
1.2081 |
3.5730 |
2.1735 |
2.1735 |
2.2606 |
3.3907 |
| C3 |
1.5162 |
2.3921 |
| 2.3292 |
1.4880 |
3.5730 |
1.2081 |
2.1735 |
2.1735 |
3.3907 |
2.2606 |
| C4 |
2.4193 |
1.4880 |
2.3292 |
|
1.3423 |
2.4009 |
3.4798 |
3.1776 |
3.1776 |
1.0896 |
2.1843 |
| C5 |
2.4193 |
2.3292 |
1.4880 |
1.3423 |
| 3.4798 |
2.4009 |
3.1776 |
3.1776 |
2.1843 |
1.0896 |
| O6 |
2.4438 |
1.2081 |
3.5730 |
2.4009 |
3.4798 |
| 4.7269 |
2.8269 |
2.8269 |
2.7654 |
4.5020 |
| O7 |
2.4438 |
3.5730 |
1.2081 |
3.4798 |
2.4009 |
4.7269 |
| 2.8269 |
2.8269 |
4.5020 |
2.7654 |
| H8 |
1.0989 |
2.1735 |
2.1735 |
3.1776 |
3.1776 |
2.8269 |
2.8269 |
| 1.7673 |
4.1618 |
4.1618 |
| H9 |
1.0989 |
2.1735 |
2.1735 |
3.1776 |
3.1776 |
2.8269 |
2.8269 |
1.7673 |
| 4.1618 |
4.1618 |
| H10 |
3.4565 |
2.2606 |
3.3907 |
1.0896 |
2.1843 |
2.7654 |
4.5020 |
4.1618 |
4.1618 |
| 2.6700 |
| H11 |
3.4565 |
3.3907 |
2.2606 |
2.1843 |
1.0896 |
4.5020 |
2.7654 |
4.1618 |
4.1618 |
2.6700 |
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Maximum atom distance is 4.7269Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.271 |
|
C1 |
C2 |
O6 |
127.172 |
|
C1 |
C3 |
C5 |
107.271 |
|
C1 |
C3 |
O7 |
127.172 |
|
C2 |
C1 |
C3 |
104.149 |
|
C2 |
C4 |
C5 |
110.654 |
|
C3 |
C5 |
C4 |
110.654 |
|
C4 |
C2 |
O6 |
125.557 |
|
C5 |
C3 |
O7 |
125.557 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.431 |
|
C2 |
C1 |
H9 |
111.431 |
|
C2 |
C4 |
H10 |
121.810 |
|
C3 |
C1 |
H8 |
111.431 |
|
C3 |
C1 |
H9 |
111.431 |
|
C3 |
C5 |
H11 |
121.810 |
|
C4 |
C5 |
H11 |
127.535 |
|
C5 |
C4 |
H10 |
127.535 |
|
H8 |
C1 |
H9 |
107.052 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.